diff --git a/.github/workflows/cont_int.yml b/.github/workflows/cont_int.yml index 20d57c6f82..40d34e9963 100644 --- a/.github/workflows/cont_int.yml +++ b/.github/workflows/cont_int.yml @@ -21,7 +21,7 @@ jobs: steps: - name: Checkout ARC - uses: actions/checkout@v3 + uses: actions/checkout@v4.1.1 - name: Clean Ubuntu Image uses: kfir4444/free-disk-space@main @@ -36,7 +36,7 @@ jobs: - name: Cache RMG-Py id: cache-rmg-py - uses: actions/cache@v2 + uses: actions/cache@v3.3.2 with: path: RMG-Py key: ${{ runner.os }}-rmg-main @@ -45,7 +45,7 @@ jobs: - name: Checkout RMG-py if: steps.cache-rmg-py.outputs.cache-hit != 'true' - uses: actions/checkout@v3 + uses: actions/checkout@v4.1.1 with: repository: ReactionMechanismGenerator/RMG-Py path: RMG-Py @@ -54,7 +54,7 @@ jobs: - name: Cache RMG-database id: cache-rmg-db - uses: actions/cache@v2 + uses: actions/cache@v3.3.2 with: path: RMG-database key: ${{ runner.os }}-rmgdb-main @@ -62,7 +62,7 @@ jobs: ${{ runner.os }}-rmgdb- - name: Checkout RMG-database if: steps.cache-rmg-db.outputs.cache-hit != 'true' - uses: actions/checkout@v3 + uses: actions/checkout@v4.1.1 with: repository: ReactionMechanismGenerator/RMG-database path: RMG-database @@ -71,7 +71,7 @@ jobs: - name: Cache AutoTST id: cache-autotst - uses: actions/cache@v2 + uses: actions/cache@v3.3.2 with: path: AutoTST key: ${{ runner.os }}-autotst-main @@ -79,7 +79,7 @@ jobs: ${{ runner.os }}-autotst- - name: Checkout AutoTST if: steps.cache-autotst.outputs.cache-hit != 'true' - uses: actions/checkout@v3 + uses: actions/checkout@v4.1.1 with: repository: ReactionMechanismGenerator/AutoTST path: AutoTST @@ -88,7 +88,7 @@ jobs: - name: Cache TS-GCN id: cache-tsgcn - uses: actions/cache@v2 + uses: actions/cache@v3.3.2 with: path: TS-GCN key: ${{ runner.os }}-tsgcn-main @@ -96,7 +96,7 @@ jobs: ${{ runner.os }}-tsgcn- - name: Checkout TS-GCN if: steps.cache-tsgcn.outputs.cache-hit != 'true' - uses: actions/checkout@v3 + uses: actions/checkout@v4.1.1 with: repository: ReactionMechanismGenerator/TS-GCN path: TS-GCN @@ -105,7 +105,7 @@ jobs: - name: Cache KinBot id: cache-kinbot - uses: actions/cache@v2 + uses: actions/cache@v3.3.2 with: path: KinBot key: ${{ runner.os }}-kinbot-2.0.6 @@ -114,7 +114,7 @@ jobs: - name: Checkout Kinbot 2.0.6 if: steps.cache-kinbot.outputs.cache-hit != 'true' - uses: actions/checkout@v3 + uses: actions/checkout@v4.1.1 with: repository: zadorlab/KinBot path: KinBot @@ -122,7 +122,7 @@ jobs: fetch-depth: 1 - name: Cache Packages - uses: actions/cache@v2 + uses: actions/cache@v3.3.2 env: CACHE_NUMBER: 0 with: @@ -130,7 +130,7 @@ jobs: key: ${{ runner.os }}-conda-${{ env.CACHE_NUMBER }}-${{ hashFiles('environment.yml') }} - name: Setup ARC Env - uses: conda-incubator/setup-miniconda@v2 + uses: conda-incubator/setup-miniconda@v2.2.0 with: miniforge-variant: Mambaforge miniforge-version: latest @@ -138,17 +138,18 @@ jobs: use-mamba: true - name: Cache ARC env - uses: actions/cache@v2 + uses: actions/cache@v3.3.2 with: path: ${{ env.CONDA }}/envs/arc_env - key: conda-${{ runner.os }}--${{ runner.arch }}-arcenv-${{ env.CACHE_NUMBER}} + key: conda-${{ runner.os }}--${{ runner.arch }}-arcenv-${{ env.CACHE_NUMBER}}-${{ hashFiles('environment.yml') }} env: - # Increase this value to reset cache if etc/example-environment.yml has not changed - CACHE_NUMBER: 0 + # Increase this value to reset cache if etc/example-environment.yml has not changed + CACHE_NUMBER: 0 id: cache-arc-env - name: Update environment run: mamba env update -n arc_env -f environment.yml if: steps.cache-arc-env.outputs.cache-hit != 'true' + - name: Install codecov run: mamba install -y -c conda-forge codecov @@ -239,7 +240,7 @@ jobs: run: sleep 10 - name: Code Coverage - uses: codecov/codecov-action@v3 + uses: codecov/codecov-action@v3.1.4 with: token: f259713a-7f1d-4e9c-b140-bb3bb371d3ef file: ./coverage.xml diff --git a/.gitignore b/.gitignore index da67c571cc..2cf4a8020c 100644 --- a/.gitignore +++ b/.gitignore @@ -36,6 +36,7 @@ scratch/ # csv database *.csv +!basis_sets.csv # iPython files *.ipynb_* diff --git a/arc/common.py b/arc/common.py index c43d6d9f0a..6ba2fef303 100644 --- a/arc/common.py +++ b/arc/common.py @@ -34,6 +34,7 @@ from rmgpy.molecule.molecule import Atom, Bond, Molecule from rmgpy.qm.qmdata import QMData from rmgpy.qm.symmetry import PointGroupCalculator +from rmgpy.species import Species from arc.exceptions import InputError, SettingsError from arc.imports import home, settings @@ -1524,6 +1525,20 @@ def generate_resonance_structures(object_: Union['Species', Molecule], filter_structures=filter_structures, save_order=save_order, ) + # # Check if the molecule is a Molecule object instance + # if isinstance(object_, Species): + # # Check if object_.molecule is a list and then iterate over it + # for i in range(len(object_.molecule)): + # if isinstance(object_.molecule[i], Molecule): + # # Analyse the molecule to determine whether it is an aryl radical and aromatic + # features_molecule = analyze_molecule(mol=object_.molecule[i]) + # # If the molecule is an aryl radical and aromatic, remove the aryl radical flag + # if features_molecule['is_aryl_radical'] and features_molecule['is_aromatic']: + # features_molecule['is_aryl_radical'] = False + # # Generate optimal aromatic resonance structures using the adjusted features + # mol_list = generate_optimal_aromatic_resonance_structures(mol=object_.molecule[i], features = features_molecule, save_order=True) + # # If the list of resonance structures is not empty, update the object + # object_.molecule[i]= mol_list[0] except (AtomTypeError, ILPSolutionError, ResonanceError, TypeError, ValueError): pass return result @@ -1717,3 +1732,10 @@ def convert_to_hours(time_str:str) -> float: """ h, m, s = map(int, time_str.split(':')) return h + m / 60 + s / 3600 + +def normalize_method_name(method_name): + """ + Normalizes method names by standardizing hyphen placement or removing them. + This is a basic example that removes hyphens; adjust logic as needed. + """ + return method_name.replace('-', '') diff --git a/arc/job/adapter_test.py b/arc/job/adapter_test.py index a45ea74f53..bf274088ee 100644 --- a/arc/job/adapter_test.py +++ b/arc/job/adapter_test.py @@ -217,6 +217,7 @@ def setUpClass(cls): project='test', project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_JobAdapter_ServerTimeLimit'), species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'])], + server='server1', testing=True, queue='short_queue', attempted_queues=['short_queue'] @@ -354,7 +355,7 @@ def test_set_cpu_and_mem(self): self.job_4.cpu_cores = None self.job_4.set_cpu_and_mem() self.assertEqual(self.job_4.cpu_cores, 8) - expected_memory = math.ceil((14 * 1024 * 1.1) / self.job_4.cpu_cores) + expected_memory = math.ceil((14 * 1024 * 1.1)/self.job_4.cpu_cores) self.assertEqual(self.job_4.submit_script_memory, expected_memory) self.job_4.server = 'local' @@ -431,6 +432,13 @@ def test_get_file_property_dictionary(self): 'remote': os.path.join(self.job_1.remote_path, 'm.x'), 'source': 'input_files', 'make_x': True}) + + def test_determine_job_status(self): + """Test determining the job status""" + self.job_5.determine_job_status() + self.assertEqual(self.job_5.job_status[0], 'done') + self.assertEqual(self.job_5.job_status[1]['status'], 'errored') + self.assertEqual(self.job_5.job_status[1]['keywords'], ['ServerTimeLimit']) def test_determine_job_status(self): """Test determining the job status""" diff --git a/arc/job/adapters/molpro.py b/arc/job/adapters/molpro.py index 176570aa94..96ba768fb4 100644 --- a/arc/job/adapters/molpro.py +++ b/arc/job/adapters/molpro.py @@ -156,6 +156,7 @@ def __init__(self, self.execution_type = execution_type or 'queue' self.command = 'molpro' self.url = 'https://www.molpro.net/' + self.core_change = None if species is None: raise ValueError('Cannot execute Molpro without an ARCSpecies object.') @@ -324,19 +325,50 @@ def set_additional_file_paths(self) -> None: def set_input_file_memory(self) -> None: """ Set the input_file_memory attribute. + + Molpro's memory is per cpu core and in MW (mega word; 1000 MW = 7.45 GB on a 64-bit machine) + The conversion from mW to GB was done using this (https://deviceanalytics.com/words-to-bytes-converter/) + specifying a 64-bit architecture. + See also: + https://www.molpro.net/pipermail/molpro-user/2010-April/003723.html + In the link, they describe the conversion of 100,000,000 Words (100Mword) is equivalent to + 800,000,000 bytes (800 mb). + Formula - (100,000,000 [Words]/( 800,000,000 [Bytes] / (job mem in gb * 1000,000,000 [Bytes])))/ 1000,000 [Words -> MegaWords] + The division by 1E6 is for converting into MWords """ - # Molpro's memory is per cpu core and in MW (mega word; 1000 MW = 7.45 GB on a 64-bit machine) - # The conversion from mW to GB was done using this (https://deviceanalytics.com/words-to-bytes-converter/) - # specifying a 64-bit architecture. - # - # See also: - # https://www.molpro.net/pipermail/molpro-user/2010-April/003723.html - # In the link, they describe the conversion of 100,000,000 Words (100Mword) is equivalent to - # 800,000,000 bytes (800 mb). - # Formula - (100,000,000 [Words]/( 800,000,000 [Bytes] / (job mem in gb * 1000,000,000 [Bytes])))/ 1000,000 [Words -> MegaWords] - # The division by 1E6 is for converting into MWords - # Due to Zeus's configuration, there is only 1 nproc so the memory should not be divided by cpu_cores. - self.input_file_memory = math.ceil(self.job_memory_gb / (7.45e-3 * self.cpu_cores)) if 'zeus' not in socket.gethostname() else math.ceil(self.job_memory_gb / (7.45e-3)) + + self.input_file_memory = math.ceil(self.job_memory_gb / (7.45e-3 * self.cpu_cores)) + # We need to check if ess_trsh_methods=['cpu'] and ess_trsh_methods=['molpro_memory:] exists + # If it does, we need to reduce the cpu_cores + if self.ess_trsh_methods is not None: + if 'cpu' in self.ess_trsh_methods and any('molpro_memory:' in method for method in self.ess_trsh_methods): + current_cpu_cores = self.cpu_cores + max_memory = self.job_memory_gb + memory_values = [] + for item in self.ess_trsh_methods: + if 'molpro_memory:' in item: + memory_value = item.split('molpro_memory:')[1] + memory_values.append(float(memory_value)) + + if memory_values: + min_memory_value = min(memory_values) + available_cores = math.floor(max_memory / (min_memory_value * 7.45e-3)) + if self.core_change is None: + self.core_change = available_cores + elif self.core_change == available_cores: + # We have already done this + # Reduce the cores by 1 + available_cores -= 1 + if available_cores < current_cpu_cores: + self.cpu_cores = available_cores + logger.info(f'Changing the number of cpu_cores from {current_cpu_cores} to {self.cpu_cores}') + # Situation may occur when the required memory per process by Molpro is only enough for 1 cpu core for us to use (for example, 4300 MW -> 32.04GB and if we have 64GB, we can only use 1 cpu core) + # And this means that for 1 CPU, we may end up using all 64GB of memory which approximates to 8600 MW. We need to take precaution here and not use all the memory. + # We will therefore, limit the MW to 4300 MW + self.input_file_memory = math.ceil(self.job_memory_gb / (7.45e-3 * self.cpu_cores)) + if self.cpu_cores == 1 and self.input_file_memory > min_memory_value: + self.input_file_memory = min_memory_value + logger.info(f'Changing the input_file_memory from {self.input_file_memory} to {min_memory_value} as the number of cpu_cores will be restricted to 1 due to the memory requirements of Molpro') def execute_incore(self): """ diff --git a/arc/job/adapters/molpro_test.py b/arc/job/adapters/molpro_test.py index c73aeaa974..18b60d65d2 100644 --- a/arc/job/adapters/molpro_test.py +++ b/arc/job/adapters/molpro_test.py @@ -43,6 +43,37 @@ def setUpClass(cls): species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'])], testing=True, ) + cls.job_3 = MolproAdapter(execution_type='queue', + job_type='opt', + level=Level(method='CCSD(T)', basis='cc-pVQZ'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_MolproAdapter_2'), + species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'])], + testing=True, + ess_trsh_methods=['memory','cpu', 'molpro_memory: 2800 '], + job_memory_gb=64, + ) + cls.job_4 = MolproAdapter(execution_type='queue', + job_type='opt', + level=Level(method='CCSD(T)', basis='cc-pVQZ'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_MolproAdapter_2'), + species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'])], + testing=True, + ess_trsh_methods=['memory','cpu', 'molpro_memory: 4300 '], + job_memory_gb=64, + ) + + cls.job_5 = MolproAdapter(execution_type='queue', + job_type='opt', + level=Level(method='CCSD(T)', basis='cc-pVQZ'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_MolproAdapter_2'), + species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'])], + testing=True, + ess_trsh_methods=['memory','cpu', 'molpro_memory: 2800 '], + job_memory_gb=64, + ) def test_set_cpu_and_mem(self): """Test assigning number of cpu's and memory""" @@ -52,6 +83,18 @@ def test_set_cpu_and_mem(self): self.job_1.set_cpu_and_mem() self.assertEqual(self.job_1.cpu_cores, 48) + def test_memory_change(self): + """Test changing the memory + + 1. Test that the required memory is set correctly and that the number of CPUs changes accordingly + 2. Test that the required memory requires 1 CPU and will therefore not attempt to the total memory + """ + self.assertEqual(self.job_3.input_file_memory, 2864) + self.assertEqual(self.job_3.cpu_cores, 3) + + self.assertEqual(self.job_4.input_file_memory, 4300) + self.assertEqual(self.job_4.cpu_cores, 1) + def test_set_input_file_memory(self): """Test setting the input_file_memory argument""" self.job_1.input_file_memory = None @@ -128,6 +171,15 @@ def test_write_input_file(self): """ self.assertEqual(content_2, job_2_expected_input_file) + def test_core_reduction_logic(self): + """Test the core reduction logic""" + + # Job 5 again to trigger the condition of the core reduction logic + # Job 5 technically would be 3 CPUs prior to the reactive setting the input file memory. + self.job_5.set_input_file_memory() + self.assertEqual(self.job_5.input_file_memory, 4296) + self.assertEqual(self.job_5.cpu_cores, 2) + def test_set_files(self): """Test setting files""" job_1_files_to_upload = [{'file_name': 'submit.sub', @@ -141,7 +193,7 @@ def test_set_files(self): 'source': 'path', 'make_x': False}, ] - job_1_files_to_download = [{'file_name': 'input.out', + job_1_files_to_download = [{'file_name':'output.out', 'local': os.path.join(self.job_1.local_path, output_filenames[self.job_1.job_adapter]), 'remote': os.path.join(self.job_1.remote_path, output_filenames[self.job_1.job_adapter]), 'source': 'path', diff --git a/arc/job/adapters/qchem.py b/arc/job/adapters/qchem.py index 1e1cfca19e..28739efdd4 100644 --- a/arc/job/adapters/qchem.py +++ b/arc/job/adapters/qchem.py @@ -8,9 +8,10 @@ import os from typing import TYPE_CHECKING, List, Optional, Tuple, Union +import pandas as pd from mako.template import Template -from arc.common import get_logger, torsions_to_scans +from arc.common import get_logger, torsions_to_scans, ARC_PATH from arc.imports import incore_commands, settings from arc.job.adapter import JobAdapter from arc.job.adapters.common import (_initialize_adapter, @@ -24,6 +25,8 @@ from arc.species.converter import xyz_to_str from arc.species.vectors import calculate_dihedral_angle +from rapidfuzz import process, utils, fuzz + if TYPE_CHECKING: from arc.reaction import ARCReaction from arc.species import ARCSpecies @@ -37,7 +40,7 @@ settings['output_filenames'], settings['servers'], settings['submit_filenames'] -# job_type_1: 'opt', 'ts', 'sp', 'freq'. +# job_type_1: 'opt', 'ts', 'sp', 'freq','irc'. # job_type_2: reserved for 'optfreq'. # fine: '\n GEOM_OPT_TOL_GRADIENT 15\n GEOM_OPT_TOL_DISPLACEMENT 60\n GEOM_OPT_TOL_ENERGY 5\n XC_GRID SG-3' # unrestricted: 'False' or 'True' for restricted / unrestricted @@ -49,7 +52,8 @@ JOBTYPE ${job_type_1} METHOD ${method} UNRESTRICTED ${unrestricted} - BASIS ${basis}${fine}${keywords}${constraint}${scan_trsh}${block} + BASIS ${basis}${fine}${keywords}${constraint}${scan_trsh}${trsh}${block}${irc} + IQMOL_FCHK FALSE $end ${job_type_2} ${scan} @@ -211,20 +215,37 @@ def write_input_file(self) -> None: 'block', 'scan', 'constraint', + 'irc', + 'opt_cycles', + 'trsh', + 'scan_trsh', ]: input_dict[key] = '' - input_dict['basis'] = self.level.basis or '' + input_dict['basis'] = self.software_input_matching(basis = self.level.basis) if self.level.basis else '' input_dict['charge'] = self.charge input_dict['method'] = self.level.method + # If method ends with D3, then we need to remove it and add the D3 as a keyword. Need to account for -D3 + if input_dict['method'].endswith('d3') or input_dict['method'].endswith('-d3'): + input_dict['method'] = input_dict['method'][:-2] + if input_dict['method'].endswith('-'): + input_dict['method'] = input_dict['method'][:-1] + # DFT_D - FALSE, EMPIRICAL_GRIMME, EMPIRICAL_CHG, D3_ZERO, D3_BJ, D3_CSO, D3_ZEROM, D3_BJM, D3_OP,D3 [Default: None] + # TODO: Add support for other D3 options. Check if the user has specified a D3 option in the level of theory + input_dict['keywords'] = "\n DFT_D D3" input_dict['multiplicity'] = self.multiplicity - input_dict['scan_trsh'] = self.args['trsh']['scan_trsh'] if 'scan_trsh' in self.args['trsh'].keys() else '' input_dict['xyz'] = xyz_to_str(self.xyz) + input_dict = update_input_dict_with_args(args=self.args, input_dict=input_dict) + # Check if opt_cycles is specified in the input['trsh']. If not, then set it to 100. If it is, then set it to 250 and remove it from the input['trsh'] + input_dict['opt_cycles'] = 100 if 'opt_cycle_250' not in input_dict['trsh'] else 250 + if 'opt_cycle_250' in input_dict['trsh']: + # Remove string of opt_cycle_250 from the list + input_dict['trsh'] = input_dict['trsh'].replace('opt_cycle_250', '') # In QChem the attribute is called "unrestricted", so the logic is in reverse than in other adapters - input_dict['unrestricted'] = 'True' if not is_restricted(self) else 'False' + input_dict['unrestricted'] = 'TRUE' if not is_restricted(self) else 'FALSE' # Job type specific options - if self.job_type in ['opt', 'conformers', 'optfreq', 'orbitals', 'scan']: + if self.job_type in ['opt', 'conformers', 'optfreq', 'orbitals']: input_dict['job_type_1'] = 'ts' if self.is_ts else 'opt' if self.fine: input_dict['fine'] = '\n GEOM_OPT_TOL_GRADIENT 15' \ @@ -234,7 +255,7 @@ def write_input_file(self) -> None: # Use a fine DFT grid, see 4.4.5.2 Standard Quadrature Grids, in # http://www.q-chem.com/qchem-website/manual/qchem50_manual/sect-DFT.html input_dict['fine'] += '\n XC_GRID 3' - + elif self.job_type == 'freq': input_dict['job_type_1'] = 'freq' @@ -257,10 +278,11 @@ def write_input_file(self) -> None: f"\n$end\n" elif self.job_type == 'scan': + input_dict['job_type_1'] = 'pes_scan' + if self.fine: + input_dict['fine'] += '\n XC_GRID 3' scans = list() - if self.rotor_index is not None: - if self.species[0].rotors_dict \ - and self.species[0].rotors_dict[self.rotor_index]['directed_scan_type'] == 'ess': + if self.rotor_index is not None and self.species[0].rotors_dict: scans = self.species[0].rotors_dict[self.rotor_index]['scan'] scans = [scans] if not isinstance(scans[0], list) else scans elif self.torsions is not None and len(self.torsions): @@ -269,16 +291,82 @@ def write_input_file(self) -> None: for scan in scans: dihedral_1 = int(calculate_dihedral_angle(coords=self.xyz, torsion=scan, index=1)) scan_atoms_str = ' '.join([str(atom_index) for atom_index in scan]) - scan_string += f'tors {scan_atoms_str} {dihedral_1} {dihedral_1 + 360.0} {self.scan_res}\n' - scan_string += '$end\n' + + # QChem requires that the scanning angle is between -180 and 180 + # Therefore, to ensure that the scan is symmetric, we will need to create multi-job input file + # For example, if the scan is starting at 48 degrees and has a resolution of 8 degrees, then the input file will be: + + # $molecule + # molecule info + # $end + # $rem + # input_dict['block'] + # $end + # $scan + # tors scan_atoms_str 48 176 8 + # $end + # @@@ + # $molecule + # read + # $end + # $rem + # input_dict['block'] + # SCF_GUESS read + # $end + # $scan + # tors scan_atoms_str -176 40 8 + # $end + + + + scan_start, scan_end= self.generate_scan_angles(dihedral_1, self.scan_res) + scan_string += f'tors {scan_atoms_str} {scan_start} {scan_end} {self.scan_res}\n' + scan_string += '$end\n' if self.torsions is None or not len(self.torsions): self.torsions = torsions_to_scans(scans, direction=-1) + input_dict['scan'] = scan_string elif self.job_type == 'irc': if self.fine: - # Note that the Acc2E argument is not available in Gaussian03 - input_dict['fine'] = 'scf=(direct) integral=(grid=ultrafine, Acc2E=12)' - input_dict['job_type_1'] = f'irc=(CalcAll, {self.irc_direction}, maxpoints=50, stepsize=7)' + # Need to ensure that the grid is fine enough for the IRC + input_dict['fine'] += '\n XC_GRID 3' + # input_dict['job_type_1'] = 'rpath' + # # IRC variabls are + # # RPATH_COORDS - 0 for mass-weighted[Default], 1 for cartesian, 2 for z-matrix + # # RPATH_DIRECTION - 1 for Descend in the positive direction of the eigen mode. [Default], -1 for Ascend in the negative direction of the eigen mode. + # # RPATH_MAX_CYCLES - Maximum number of cycles to perform. [Default: 20] + # # RPATH_MAX_STEPSIZE - Specifies the maximum step size to be taken (in 0.001 a.u.). [Default: 150 -> 0.15 a.u.] + # # RPATH_TOL_DISPLACEMENT - Specifies the convergence threshold for the step. + # # If a step size is chosen by the algorithm that is smaller than this, the path is deemed to have reached the minimum. [Default: 5000 -> 0.005 a.u.] + # # RPATH_PRINT - Specifies the print level [Default: 2] Higher values give less output. + # if self.irc_direction == 'forward': + # irc_direction_value = 1 + # elif self.irc_direction == 'reverse': + # irc_direction_value = -1 + # input_dict['irc'] = "\n RPATH_COORDS 1" \ + # f"\n RPATH_DIRECTION {irc_direction_value}" \ + # "\n RPATH_MAX_CYCLES 20" \ + # "\n RPATH_MAX_STEPSIZE 150" \ + # "\n RPATH_TOL_DISPLACEMENT 5000" \ + # "\n RPATH_PRINT 2"\ + # f"\n SCF_GUESS read" \ + input_dict['job_type_1'] = 'freq' + if self.irc_direction == 'forward': + irc_direction_value = 1 + else: # We assume that if it is not forward, then it must be reverse self.irc_direction == 'reverse' - + # this also fixes any CodeQL errors regarding the irc_direction_value not being defined + irc_direction_value = -1 + input_dict['job_type_2'] = f"\n\n@@@\n$molecule\nread\n$end\n$rem" \ + f"\n JOBTYPE rpath" \ + f"\n BASIS {input_dict['basis']}" \ + f"\n METHOD {input_dict['method']}" \ + f"\n RPATH_DIRECTION {irc_direction_value}" \ + "\n RPATH_MAX_CYCLES 20" \ + "\n RPATH_MAX_STEPSIZE 150" \ + "\n RPATH_TOL_DISPLACEMENT 5000" \ + "\n RPATH_PRINT 2"\ + f"\n SCF_GUESS read" \ + f"\n$end\n" if self.constraints: input_dict['constraint'] = '\n CONSTRAINT\n' @@ -287,12 +375,126 @@ def write_input_file(self) -> None: constraint_atom_indices = ' '.join([str(atom_index) for atom_index in constraint_tuple[0]]) input_dict['constraint'] = f" {constraint_type} {constraint_atom_indices} {constraint_tuple[1]:.2f}" input_dict['constraint'] += ' ENDCONSTRAINT\n' + + if self.job_type == 'opt' or self.job_type == 'pes_scan' or self.job_type == 'freq' or self.job_type == 'ts': + # https://manual.q-chem.com/latest/Ch4.S5.SS2.html + # 5 For single point energy calculations (including BSSE and XSAPT jobs) + # 7 For job types NMR, STATPOLAR, DYNPOLAR, HYPERPOLAR, and ISSC + # 8 For most other job types, including geometry optimization, transition-state search, vibrational analysis, CIS/TDDFT calculations, correlated wavefunction methods, energy decomposition analysis (EDA2), etc. + # OPTIONS: + # n Corresponding to 10−n + # RECOMMENDATION: + # Tighter criteria for geometry optimization and vibration analysis. Larger values provide more significant figures, at greater computational cost. + SCF_CONVERGENCE = 8 + input_dict['keywords'] += f"\n SCF_CONVERGENCE {SCF_CONVERGENCE}" + - input_dict = update_input_dict_with_args(args=self.args, input_dict=input_dict) with open(os.path.join(self.local_path, input_filenames[self.job_adapter]), 'w') as f: f.write(Template(input_template).render(**input_dict)) + def generate_qchem_scan_angles(self,start_angle: int, step: int) -> (int, int, int, int): + """Generates angles for a Q-Chem dihedral scan, split into two segments. + + This function computes the angles for a Q-Chem dihedral scan. The scan is + divided into two parts: one spanning from the start_angle to 180 degrees, + and the other from -180 degrees to the calculated end_angle based on the + step size. + + Args: + start_angle (int): The initial angle for the scan. + step (int): The incremental step size for the scan. + + Returns: + tuple of int: A tuple containing the start and end angles for both + scan segments. It includes scan1_start, scan1_end, + scan2_start, and scan2_end. + """ + + # First, we need to check that the start_angle is within the range of -180 to 180, and if not, convert it to be within that range + if start_angle > 180: + start_angle = start_angle - 360 + + + # This sets the end angle but does not take into account the limit of -180 to 180 + end_angle = start_angle - step + + # This function wraps the scan2_start within the range of -180 to 180 + wrap_within_range = lambda number, addition: (number + addition) % 360 - 360 if (number + addition) % 360 > 180 else (number + addition) % 360 + + # This function converts the angles to be within the range of -180 to 180 + convert_angle = lambda angle: angle % 360 if angle >= 0 else ( angle % 360 if angle <= -180 else (angle % 360) - 360) + + # This converts the angles to be within the range of -180 to 180 + start_angle = convert_angle(start_angle) + end_angle = convert_angle(end_angle) + + if start_angle == 0 and end_angle == 0: + scan1_start = start_angle + scan1_end = 180 + scan2_start = -180 + scan2_end = end_angle + elif start_angle == 180: + # This is a special case because the scan will be from 180 to 180 + # This is not allowed in Q-Chem so we split it into two scans + # Arguably this could be done in one scan but it is easier to do it this way + # We will need to find the starting angle that when added by the step size will be 180 + target_sum = 180 + quotient = target_sum // step + starting_number = target_sum - (quotient * step) + scan1_start = starting_number + scan1_end = 180 + scan2_start = -180 + scan2_end = scan1_start - step + elif start_angle <= end_angle: + scan1_start = start_angle + scan1_end = start_angle + (step * ((180 - start_angle)//step)) + scan2_start = convert_angle(scan1_end) + scan2_end = end_angle + elif (start_angle + step) > 180: + # This is a special case because the scan will be from, for example, 178 to 178 for the first scan. Therefore, we should make it a single scan from end angle, 178, step size + scan1_end = start_angle + scan1_start = wrap_within_range(scan1_end, step) + scan2_start = 0 + scan2_end = 0 + else: + scan1_start = start_angle + scan1_end = start_angle + (step * ((180 - start_angle)//step)) + scan2_start = wrap_within_range(scan1_end, step) + scan2_end = end_angle + + if scan2_start == scan2_end: + scan2_start = 0 + scan2_end = 0 + + return int(scan1_start), int(scan1_end), int(scan2_start), int(scan2_end) + + def generate_scan_angles(self, req_angle: int, step: int) -> (int, int): + + # Convert the req angle if it is greater than 180 or less than -180 + if req_angle > 180: + req_angle = req_angle - 360 + + # This function converts the angles to be within the range of -180 to 180 + convert_angle = lambda angle: angle % 360 if angle >= 0 else ( angle % 360 if angle <= -180 else (angle % 360) - 360) + + req_angle = convert_angle(req_angle) + + start_angle = -180 + end_angle = 180 + + new_start_angle = req_angle + while new_start_angle - step >= start_angle: + new_start_angle -= step + + new_end_angle = req_angle + while new_end_angle + step <= end_angle: + new_end_angle += step + + return new_start_angle, new_end_angle + + + def set_files(self) -> None: """ Set files to be uploaded and downloaded. Writes the files if needed. @@ -335,7 +537,7 @@ def set_files(self) -> None: self.files_to_download.append(self.get_file_property_dictionary( file_name=output_filenames[self.job_adapter])) # 2.3. checkfile - self.files_to_download.append(self.get_file_property_dictionary(file_name='orbitals.fchk')) + #self.files_to_download.append(self.get_file_property_dictionary(file_name='input.fchk')) def set_additional_file_paths(self) -> None: """ @@ -369,6 +571,63 @@ def execute_queue(self): Execute a job to the server's queue. """ self.legacy_queue_execution() + + def software_input_matching(self, basis): + """ + Check if the user-specified software is compatible with the level of theory. If not, try to match the software with + similar methods. If no match is found, raise an error. + + Matching is done by comparing the user-specified software with the software in the basis_sets.csv file. + + Args: + basis (str): The basis set specified by the user. + + Returns: + str: The matched basis set. + + Raises: + ValueError: If the software is not compatible with the level of theory or if no match is found. + """ + + # Read DataFrame of software basis sets + software_methods = pd.read_csv(os.path.join(ARC_PATH, 'data', 'basis_sets.csv')) + + lowercase_software = [row.lower() for row in software_methods['software'].values] + if 'qchem' in lowercase_software: + software_methods = software_methods[software_methods['software'] == 'qchem'] + if basis in software_methods['basis_set'].values: + return basis + + # Attempt fuzzy matching + basis_match = self.attempt_fuzzy_matching(basis, software_methods) + + if not basis_match: + raise ValueError(f"Unsupported basis in qchem: {basis}. Please check the basis set.") + + logger.debug(f"Changing basis set from {basis} to {basis_match} to match qchem") + return basis_match + + raise ValueError("Software not found or not compatible.") + + def attempt_fuzzy_matching(self, basis, software_methods): + """ + Helper function to perform fuzzy matching of the basis set. + + Args: + basis (str): The basis set to match. + software_methods (DataFrame): DataFrame containing software and basis set information. + + Returns: + str/None: Matched basis set or None if no match is found. + """ + basis_match = process.extract(basis, software_methods['basis_set'].str.lower().values, processor=utils.default_process,scorer=fuzz.QRatio, score_cutoff=90) + if len(basis_match) > 1: + raise ValueError(f"Too many matches for basis set: {basis}. Please refine your search.") + + if len(basis_match) == 1: + return basis_match[0][0] + + return None register_job_adapter('qchem', QChemAdapter) diff --git a/arc/job/adapters/qchem_test.py b/arc/job/adapters/qchem_test.py new file mode 100644 index 0000000000..cd106406ab --- /dev/null +++ b/arc/job/adapters/qchem_test.py @@ -0,0 +1,465 @@ +#!/usr/bin/env python3 +# encoding: utf-8 + +""" +This module contains unit tests of the arc.job.adapters.qchem module +""" + +import os +import shutil +import unittest + +from arc.common import ARC_PATH +from arc.job.adapters.qchem import QChemAdapter +from arc.level import Level +from arc.settings.settings import input_filenames, output_filenames, servers, submit_filenames +from arc.species import ARCSpecies +import arc.job.trsh as trsh + + +class TestQChemAdapter(unittest.TestCase): + """ + Contains unit tests for the QChemAdapter class. + """ + @classmethod + def setUpClass(cls): + """ + A method that is run before all unit tests in this class. + """ + cls.maxDiff = None + cls.job_1 = QChemAdapter(execution_type='incore', + job_type='conformers', # Changed from 'composite' to 'conformers' - No equivalent in QChem AFAIK + level=Level(software='qchem', + method='b3lyp', + basis='def2-TZVP',), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), + species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'])], + testing=True, + ) + cls.job_2 = QChemAdapter(execution_type='queue', + job_type='opt', + level=Level(method='wb97x-d', + basis='def2-TZVP', + solvation_method='SMD', + solvent='Water'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), + species=[ARCSpecies(label='spc1', xyz=['O 0 0 1']), + ARCSpecies(label='spc2', xyz=['O 0 0 2'])], + testing=True, + ) + cls.job_3 = QChemAdapter(execution_type='queue', + job_type='opt', + level=Level(method='wb97x-d', + basis='def2-TZVP', + solvation_method='SMD', + solvent='Water'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), + species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'])], + testing=True, + ) + spc_4 = 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]]}) + spc_4.determine_rotors() # also calls initialize_directed_rotors() + cls.job_4 = QChemAdapter(execution_type='queue', + job_type='scan', + level=Level(method='wb97x-d', + basis='def2-TZVP'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), + species=[spc_4], + rotor_index=0, + testing=True, + ) + cls.job_5 = QChemAdapter(execution_type='queue', + job_type='freq', + level=Level(method='wb97x-d', + basis='def2-TZVP'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), + species=[ARCSpecies(label='birad singlet', + xyz=['O 0 0 1'], + multiplicity=1, + number_of_radicals=2)], + testing=True, + ) + cls.job_6 = QChemAdapter(execution_type='queue', + job_type='optfreq', + level=Level(method='wb97x-d', + basis='def2-TZVP'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), + species=[ARCSpecies(label='anion', xyz=['O 0 0 1'], charge=-1, is_ts=False)], + testing=True, + ) + cls.job_7 = QChemAdapter(execution_type='queue', + job_type='irc', + level=Level(method='wb97x-d', + basis='def2-TZVP'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), + species=[ARCSpecies(label='IRC', xyz=['O 0 0 1'], is_ts=True)], + irc_direction='reverse', + testing=True, + ) + cls.job_8 = QChemAdapter(execution_type='queue', + job_type='composite', + level=Level(method='cbs-qb3-paraskevas'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), + species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'])], + testing=True, + args={'keyword': {'general': 'IOp(1/12=5,3/44=0)'}}, + ) + cls.job_9 = QChemAdapter(execution_type='local', + job_type='optfreq', + level=Level(method='wb97x-d', + basis='def2-TZVP'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), + species=[ARCSpecies(label='anion', xyz=['O 0 0 1'], charge=-1, is_ts=False)], + testing=True, + ) + # Setting up for ESS troubleshooting input file writing + + label = 'anion' + level_of_theory = {'method': 'wb97xd'} + server = 'server1' + job_type = 'optfreq' + software = 'qchem' + fine = True + memory_gb = 16 + num_heavy_atoms = 2 + ess_trsh_methods = [] + cpu_cores = 8 + + job_status = {'keywords': ['MaxOptCycles']} + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + args = {'keyword': {}, 'block': {}} + if trsh_keyword: + args['trsh'] = {'trsh': trsh_keyword} + cls.job_10 = QChemAdapter(execution_type='local', + job_type='optfreq', + level=Level(method='wb97x-d', + basis='def2-TZVP'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), + species=[ARCSpecies(label='anion', xyz=['O 0 0 1'], charge=-1, is_ts=False)], + testing=True, + ess_trsh_methods=ess_trsh_methods, + args=args, + ) + + job_status = {'keywords': ['SCF']} + + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + args = {'keyword': {}, 'block': {}} + if trsh_keyword: + args['trsh'] = {'trsh': trsh_keyword} + cls.job_11 = QChemAdapter(execution_type='local', + job_type='optfreq', + level=Level(method='wb97x-d', + basis='def2-TZVP'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), + species=[ARCSpecies(label='anion', xyz=['O 0 0 1'], charge=-1, is_ts=False)], + testing=True, + ess_trsh_methods=ess_trsh_methods, + args=args, + ) + + def test_set_cpu_and_mem(self): + """Test assigning number of cpu's and memory""" + self.job_8.input_file_memory = None + self.job_8.submit_script_memory = None + self.job_8.server = 'server2' + self.job_8.set_cpu_and_mem() + self.assertEqual(self.job_8.cpu_cores, 8) + + def test_set_input_file_memory(self): + """ + Test setting the input_file_memory argument + QChem manages its own memory, so this should be None for the time being + https://manual.q-chem.com/5.4/CCparallel.html + + A discussion is to be had about better manipulation of assigning memory to QChem jobs + """ + self.assertEqual(self.job_1.input_file_memory, None) + self.assertEqual(self.job_2.input_file_memory, None) + + def test_write_input_file(self): + """Test writing QChem input files""" + self.job_1.write_input_file() + with open(os.path.join(self.job_1.local_path, input_filenames[self.job_1.job_adapter]), 'r') as f: + content_1 = f.read() + job_1_expected_input_file = """$molecule +0 3 +O 0.00000000 0.00000000 1.00000000 +$end +$rem + JOBTYPE opt + METHOD b3lyp + UNRESTRICTED TRUE + BASIS def2-TZVP + IQMOL_FCHK FALSE +$end + + + +""" + self.assertEqual(content_1, job_1_expected_input_file) + + self.job_3.write_input_file() + with open(os.path.join(self.job_3.local_path, input_filenames[self.job_3.job_adapter]), 'r') as f: + content_3 = f.read() + job_3_expected_input_file = """$molecule +0 3 +O 0.00000000 0.00000000 1.00000000 +$end +$rem + JOBTYPE opt + METHOD wb97x-d + UNRESTRICTED TRUE + BASIS def2-TZVP + SCF_CONVERGENCE 8 + IQMOL_FCHK FALSE +$end + + + +""" + self.assertEqual(content_3, job_3_expected_input_file) + + self.job_4.write_input_file() + with open(os.path.join(self.job_4.local_path, input_filenames[self.job_4.job_adapter]), 'r') as f: + content_4 = f.read() + job_4_expected_input_file = """$molecule +0 1 +C 1.16582100 -0.40435500 0.00000000 +C 0.00000000 0.55180500 0.00000000 +O -1.18946000 -0.21419400 0.00000000 +H -1.94125800 0.37518500 0.00000000 +H 2.10540200 0.14511600 0.00000000 +H 1.13062400 -1.03878500 0.88303200 +H 1.13062400 -1.03878500 -0.88303200 +H 0.04768200 1.19305700 0.88359100 +H 0.04768200 1.19305700 -0.88359100 +$end +$rem + JOBTYPE pes_scan + METHOD wb97x-d + UNRESTRICTED FALSE + BASIS def2-TZVP + IQMOL_FCHK FALSE +$end + + +$scan +tors 5 1 2 3 -180.0 180 8.0 +$end + + +""" + self.assertEqual(content_4, job_4_expected_input_file) + + self.job_5.write_input_file() + with open(os.path.join(self.job_5.local_path, input_filenames[self.job_5.job_adapter]), 'r') as f: + content_5 = f.read() + job_5_expected_input_file = """$molecule +0 1 +O 0.00000000 0.00000000 1.00000000 +$end +$rem + JOBTYPE freq + METHOD wb97x-d + UNRESTRICTED TRUE + BASIS def2-TZVP + SCF_CONVERGENCE 8 + IQMOL_FCHK FALSE +$end + + + +""" + self.assertEqual(content_5, job_5_expected_input_file) + + self.job_6.write_input_file() + with open(os.path.join(self.job_6.local_path, input_filenames[self.job_6.job_adapter]), 'r') as f: + content_6 = f.read() + job_6_expected_input_file = """$molecule +-1 2 +O 0.00000000 0.00000000 1.00000000 +$end +$rem + JOBTYPE opt + METHOD wb97x-d + UNRESTRICTED TRUE + BASIS def2-TZVP + IQMOL_FCHK FALSE +$end + + + +""" + self.assertEqual(content_6, job_6_expected_input_file) + + self.job_7.write_input_file() + with open(os.path.join(self.job_7.local_path, input_filenames[self.job_7.job_adapter]), 'r') as f: + content_7 = f.read() + job_7_expected_input_file = """$molecule +0 1 +O 0.00000000 0.00000000 1.00000000 +$end +$rem + JOBTYPE freq + METHOD wb97x-d + UNRESTRICTED FALSE + BASIS def2-TZVP + IQMOL_FCHK FALSE +$end + + +@@@ +$molecule +read +$end +$rem + JOBTYPE rpath + BASIS def2-TZVP + METHOD wb97x-d + RPATH_DIRECTION -1 + RPATH_MAX_CYCLES 20 + RPATH_MAX_STEPSIZE 150 + RPATH_TOL_DISPLACEMENT 5000 + RPATH_PRINT 2 + SCF_GUESS read +$end + + + +""" + self.assertEqual(content_7, job_7_expected_input_file) + + def test_set_files(self): + """Test setting files""" + job_3_files_to_upload = [{'file_name': 'submit.sub', + 'local': os.path.join(self.job_3.local_path, submit_filenames[servers[self.job_3.server]['cluster_soft']]), + 'remote': os.path.join(self.job_3.remote_path, submit_filenames[servers[self.job_3.server]['cluster_soft']]), + 'make_x': False, + 'source': 'path'}, + {'file_name': 'input.in', + 'local': os.path.join(self.job_3.local_path, input_filenames[self.job_3.job_adapter]), + 'remote': os.path.join(self.job_3.remote_path, input_filenames[self.job_3.job_adapter]), + 'source': 'path', + 'make_x': False}] + job_3_files_to_download = [{'file_name': 'output.out', + 'local': os.path.join(self.job_3.local_path, output_filenames[self.job_3.job_adapter]), + 'remote': os.path.join(self.job_3.remote_path, output_filenames[self.job_3.job_adapter]), + 'source': 'path', + 'make_x': False}] + self.assertEqual(self.job_3.files_to_upload, job_3_files_to_upload) + self.assertEqual(self.job_3.files_to_download, job_3_files_to_download) + + def test_set_files_for_pipe(self): + """Test setting files for a pipe job""" + job_2_files_to_upload = [{'file_name': 'submit.sub', + 'local': os.path.join(self.job_2.local_path, 'submit.sub'), + 'remote': os.path.join(self.job_2.remote_path, 'submit.sub'), + 'source': 'path', + 'make_x': False}, + {'file_name': 'data.hdf5', + 'local': os.path.join(self.job_2.local_path, 'data.hdf5'), + 'remote': os.path.join(self.job_2.remote_path, 'data.hdf5'), + 'source': 'path', + 'make_x': False}] + job_2_files_to_download = [{'file_name': 'data.hdf5', + 'local': os.path.join(self.job_2.local_path, 'data.hdf5'), + 'remote': os.path.join(self.job_2.remote_path, 'data.hdf5'), + 'source': 'path', + 'make_x': False}] + self.assertEqual(self.job_2.files_to_upload, job_2_files_to_upload) + self.assertEqual(self.job_2.files_to_download, job_2_files_to_download) + + def test_QChemAdapter_def2tzvp(self): + """Test a QChem job using def2-tzvp""" + self.assertEqual(self.job_9.level.basis, 'def2-tzvp') + + def test_trsh_write_input_file(self): + """ + QChem troubleshooting input file writing. Currently there are only few situations where we attempt troubleshooting. This is still under development. + 1. When the job status contains 'MaxOptCycles' in the output file + 2. When the job status contains 'SCF' in the output file + """ + + self.job_10.write_input_file() + with open(os.path.join(self.job_10.local_path, input_filenames[self.job_10.job_adapter]), 'r') as f: + content_10 = f.read() + job_10_expected_input_file = """$molecule +-1 2 +O 0.00000000 0.00000000 1.00000000 +$end +$rem + JOBTYPE opt + METHOD wb97x-d + UNRESTRICTED TRUE + BASIS def2-TZVP + SYM_IGNORE TRUE + GEOM_OPT_MAX_CYCLES 250 + IQMOL_FCHK FALSE +$end + + + +""" + self.assertEqual(content_10, job_10_expected_input_file) + + self.job_11.write_input_file() + with open(os.path.join(self.job_11.local_path, input_filenames[self.job_11.job_adapter]), 'r') as f: + content_11 = f.read() + job_11_expected_input_file = """$molecule +-1 2 +O 0.00000000 0.00000000 1.00000000 +$end +$rem + JOBTYPE opt + METHOD wb97x-d + UNRESTRICTED TRUE + BASIS def2-TZVP + SCF_ALGORITHM DIIS_GDM + MAX_SCF_CYCLES 1000 + GEOM_OPT_MAX_CYCLES 100 + IQMOL_FCHK FALSE +$end + + + +""" + self.assertEqual(content_11, job_11_expected_input_file) + + @classmethod + def tearDownClass(cls): + """ + A function that is run ONCE after all unit tests in this class. + Delete all project directories created during these unit tests. + """ + shutil.rmtree(os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), ignore_errors=True) + + +if __name__ == '__main__': + unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arc/job/adapters/ts/gcn_ts.py b/arc/job/adapters/ts/gcn_ts.py index 814834eab7..efd67e6228 100644 --- a/arc/job/adapters/ts/gcn_ts.py +++ b/arc/job/adapters/ts/gcn_ts.py @@ -23,11 +23,11 @@ from arc.species.converter import rdkit_conf_from_mol, str_to_xyz from arc.species.species import ARCSpecies, TSGuess, colliding_atoms -HAS_GCN = True -try: - from inference import inference -except (ImportError, ModuleNotFoundError): - HAS_GCN = False +# HAS_GCN = True +# try: +# from inference import inference +# except (ImportError, ModuleNotFoundError): +# HAS_GCN = False if TYPE_CHECKING: from arc.level import Level diff --git a/arc/job/local.py b/arc/job/local.py index 5589738fcf..c50dfc8b0f 100644 --- a/arc/job/local.py +++ b/arc/job/local.py @@ -11,6 +11,7 @@ import subprocess import time from typing import List, Optional, Tuple, Union +import socket from arc.common import get_logger from arc.exceptions import SettingsError @@ -274,6 +275,30 @@ def submit_job(path: str, job_status = 'errored' else: job_id = _determine_job_id(stdout=stdout, cluster_soft=cluster_soft) + # Check if job was ACTUALLY submitted + temp = check_running_jobs_ids() + # while job_id and job_id not in check_running_jobs_ids(): + # # Check if output.out file exists + # if not os.path.exists(os.path.join(path, 'intial_time')): + # logger.warning(f'Job id {job_id} was not actually submitted, trying again...') + # stdout, stderr = execute_command(cmd) + # job_id = _determine_job_id(stdout=stdout, cluster_soft=cluster_soft) + + # One more time to make sure + # make sure socket hostname is zeus + if not os.path.exists(os.path.join(path, 'intial_time')) and 'zeus' in socket.gethostname(): + qstat_id_cmd = f'/opt/pbs/bin/qstat {job_id} -x' + stdout_status, stderr_status= execute_command(qstat_id_cmd) + # Parse the std + # 'Job id Name User Time Use S Queue' + # '---------------- ---------------- ---------------- -------- - -----' + # '468124.zeus-mast* a38995 calvin.p 00:00:00 F zeus_all_q ' + last_line = stdout_status[-1].split() + if 'F' in last_line and '00:00:00' in last_line: + logger.warning(f'Job id {job_id} was not actually submitted, trying again...') + stdout, stderr = execute_command(cmd) + job_id = _determine_job_id(stdout=stdout, cluster_soft=cluster_soft) + job_status = 'running' if job_id else job_status return job_status, job_id diff --git a/arc/job/trsh.py b/arc/job/trsh.py index 8264be80e7..4103d8ec53 100644 --- a/arc/job/trsh.py +++ b/arc/job/trsh.py @@ -193,24 +193,39 @@ def determine_ess_status(output_path: str, keywords = ['SCF'] error = 'SCF failed' break - elif 'error' in line and 'DIIS' not in line: + elif 'error' in line and 'DIIS' not in line and 'Q-Chem fatal error' not in line and 'Q-Chem error occurred in module' not in line: # These are **normal** lines that we should not capture: # "SCF converges when DIIS error is below 1.0E-08", or # "Cycle Energy DIIS Error" - keywords = ['SCF', 'DIIS'] - error = 'SCF failed' - break + keywords = ['SCF', 'DIIS'] + error = 'SCF failed' + break elif 'Invalid charge/multiplicity combination' in line: raise SpeciesError(f'The multiplicity and charge combination for species ' f'{species_label} are wrong.') - if 'opt' in job_type or 'conformer' in job_type or 'ts' in job_type: - if 'MAXIMUM OPTIMIZATION CYCLES REACHED' in line: - keywords = ['MaxOptCycles'] - error = 'Maximum optimization cycles reached.' - break - elif 'OPTIMIZATION CONVERGED' in line and done: # `done` should already be assigned - done = True - break + elif 'FlexNet Licensing error' in line: + # This is a special case, as it is not an error, but rather a license issue. + # ARC cannot run QChem without a valid license. Therefore, we raise an error. + # The user should check that the license server is active and that the license file is valid. + raise ValueError('QChem license error. Check the license file.') + elif 'Error within run_minimization with minimization method' in line: + # This error is unknown currently, so will try to run the job again. + keywords = ['Minimization'] + error = 'Error within run_minimization with minimization method' + break + if 'MAXIMUM OPTIMIZATION CYCLES REACHED' in line or 'Maximum optimization cycles reached' in line: + # ' Maximum number of iterations reached during minimization algorithm.' + # ' Try to increase the number of max iterations or lower threshold for convergence criteria.' + keywords = ['MaxOptCycles'] + error = 'Maximum optimization cycles reached.' + break + if 'Try to increase the number of max iterations or lower threshold for convergence criteria.' in line: + keywords = ['MaxIter'] + error = 'Maximum number of iterations reached during minimization algorithm.' + break + elif 'OPTIMIZATION CONVERGED' in line and done: # `done` should already be assigned + done = True + break if done: return 'done', keywords, '', '' error = error if error else 'QChem job terminated for an unknown reason.' @@ -363,26 +378,48 @@ def determine_ess_status(output_path: str, elif 'A further' in line and 'Mwords of memory are needed' in line and 'Increase memory to' in line: # e.g.: `A further 246.03 Mwords of memory are needed for the triples to run. # Increase memory to 996.31 Mwords.` (w/o the line break) - keywords = ['Memory'] + pattern = r"(\d+(?:\.\d+)?)\s*Mwords(?![\s\S]*Mwords)" + matches = re.findall(pattern, line) + memory_increase = float(matches[-1]) + error = f"Memory required: {memory_increase} MW" + keywords=['Memory'] for line0 in reverse_lines: if ' For full I/O' in line0 and 'increase memory by' in line0 and 'Mwords to' in line0: - memory_increase = re.findall(r"[\d.]+", line0)[0] - error = f"Additional memory required: {memory_increase} MW" + pattern = r"(\d+(?:\.\d+)?)\s*Mwords(?![\s\S]*Mwords)" + matches = re.findall(pattern, line0) + memory_increase = float(matches[-1]) + error = f"Memory required: {memory_increase} MW" break - error = f'Additional memory required: {line.split()[2]} MW' if 'error' not in locals() else error + elif 'For minimal' in line0 and 'in triples' in line0 and 'increase memory by' in line0: + pattern = r"(\d+(?:\.\d+)?)\s*Mwords(?![\s\S]*Mwords)" + matches = re.findall(pattern, line0) + memory_increase = float(matches[-1]) + error = f"Memory required: {memory_increase} MW" + break break - elif 'insufficient memory available - require' in line: + elif 'insufficient memory available - require' in line: # e.g.: `insufficient memory available - require 228765625 have # 62928590 # the request was for real words` keywords = ['Memory'] - error = f'Additional memory required: {float(line.split()[-2]) / 1e6} MW' + numbers = re.findall(r'\d+', line) + total = sum(int(number) for number in numbers) + # It appears that the number is in words. Need to convert to MW. + total /= 1e6 + error = f'Memory required: {total} MW' break - elif 'Insufficient memory to allocate' in line or 'The problem occurs in memory' in line: + elif 'Insufficient memory to allocate' in line: # e.g.: `Insufficient memory to allocate a new array of length 321843600 8-byte words # The problem occurs in memory` keywords = ['Memory'] - error = 'Additional memory required' + numbers = re.findall(r'\d+', line) + size_of_each_element_bytes = 8 + # Calculating total memory + # Just making sure that it is 8 bytes per element + assert int(numbers[1]) == size_of_each_element_bytes + # Assuming this is in words, need to convert to MW. + total = int(numbers[0]) / 1e6 + error = f'Memory required: {total} MW' break elif 'Basis library exhausted' in line: # e.g.: @@ -451,26 +488,37 @@ def determine_job_log_memory_issues(job_log: Optional[str] = None) -> Tuple[List """ keywords, error, line = list(), '', '' if job_log is not None: - if os.path.isfile(job_log): - with open(job_log, 'r') as f: - lines = f.readlines() - else: + lines = [] + try: + if os.path.isfile(job_log): + # Check if the file is binary + with open(job_log, 'rb') as f: + first_bytes = f.read(1024) # Read first 1024 bytes to check + is_binary = b'\x00' in first_bytes + + # Read the file based on its type + with open(job_log, 'rb' if is_binary else 'r') as f: + lines = f.readlines() if not is_binary else first_bytes.decode('utf-8').splitlines() + else: + lines = job_log.splitlines() + + except ValueError: + job_log.replace('\x00', '') lines = job_log.splitlines() + mem_usage = '' for line in lines: if 'MemoryUsage of job' in line: - # E.g.: " 3162 - MemoryUsage of job (MB)" mem_usage = f', used only {0.001 * int(line.split()[0])} GB' if 'memory exceeded' in line.lower(): keywords = ['Memory'] error = 'Insufficient job memory.' break if 'using less than' in line and 'percent of requested' in line: - # e.g., "using less than 20 percent of requested" keywords = ['Memory'] error = f'Memory requested is too high{mem_usage}.' break - line = line if error else '' + line = line if error else '' return keywords, error, line @@ -918,23 +966,44 @@ def trsh_ess_job(label: str, logger.info(f'{logger_phrase} {", ".join(logger_info)}') elif software == 'qchem': - if 'MaxOptCycles' in job_status['keywords'] and 'max_cycles' not in ess_trsh_methods: - # this is a common error, increase max cycles and continue running from last geometry - logger.info(f'Troubleshooting {job_type} job in {software} for {label} using max_cycles') - ess_trsh_methods.append('max_cycles') - trsh_keyword = '\n GEOM_OPT_MAX_CYCLES 250' # default is 50 - elif 'SCF' in job_status['keywords'] and 'DIIS_GDM' not in ess_trsh_methods: - # change the SCF algorithm and increase max SCF cycles - logger.info(f'Troubleshooting {job_type} job in {software} for {label} using the DIIS_GDM SCF algorithm') - ess_trsh_methods.append('DIIS_GDM') - trsh_keyword = '\n SCF_ALGORITHM DIIS_GDM\n MAX_SCF_CYCLES 1000' # default is 50 - elif 'SYM_IGNORE' not in ess_trsh_methods: # symmetry - look in manual, no symm if fails - # change the SCF algorithm and increase max SCF cycles - logger.info(f'Troubleshooting {job_type} job in {software} for {label} using SYM_IGNORE as well as the ' - f'DIIS_GDM SCF algorithm') - ess_trsh_methods.append('SYM_IGNORE') - trsh_keyword = '\n SCF_ALGORITHM DIIS_GDM\n MAX_SCF_CYCLES 250\n SYM_IGNORE True' - else: + trsh_keyword = [] + log_message_base = f'Troubleshooting {job_type} job in {software} for {label}' + couldnt_trsh = False + + troubleshooting_actions = { + 'MaxOptCycles': { + 'condition': lambda: 'MaxOptCycles' in job_status['keywords'] and 'max_cycles' not in ess_trsh_methods, + 'action': lambda: ('max_cycles', ['opt_cycle_250'], ' using max cycles'), + }, + 'SCF': { + 'condition': lambda: 'SCF' in job_status['keywords'] and 'DIIS_GDM' not in ess_trsh_methods, + 'action': lambda: ('DIIS_GDM', ['\n SCF_ALGORITHM DIIS_GDM', '\n MAX_SCF_CYCLES 1000'], ' using DIIS_GDM and max SCF cycles'), + }, + 'MaxIter': { + 'condition': lambda: 'MaxIter' in job_status['keywords'] and 'maxiter' not in ess_trsh_methods and 'DIIS_GDM' not in ess_trsh_methods, + 'action': lambda: ('maxiter', ['\n MAX_SCF_CYCLES 1000'], ' using maxiter'), + }, + 'Minimization': { + 'condition': lambda: 'Minimization' in job_status['keywords'], + 'action': lambda: (None, [], ' with same conditions' if 'Minimization' not in job_status['error'] else None), + }, + 'SYM_IGNORE': { + 'condition': lambda: 'SYM_IGNORE' not in ess_trsh_methods, + 'action': lambda: ('SYM_IGNORE', ['\n SYM_IGNORE TRUE'], ' using SYM_IGNORE'), + } + } + for error_type, troubleshooting_info in troubleshooting_actions.items(): + if troubleshooting_info['condition'](): + method, keywords, log_message_extension = troubleshooting_info['action']() + if method: + ess_trsh_methods.append(method) + trsh_keyword.extend(keywords) + log_message = f"{log_message_base}{log_message_extension}" if log_message_extension else log_message_base + logger.info(log_message) + + # Handle the case where no troubleshooting action was identified + if not trsh_keyword: + logger.warning(f'Could not identify troubleshooting action for {job_type} job in {software} for {label}') couldnt_trsh = True elif 'orca' in software: @@ -999,19 +1068,39 @@ def trsh_ess_job(label: str, if 'Memory' in job_status['keywords']: # Increase memory allocation. # molpro gives something like `'errored: additional memory (mW) required: 996.31'`. - # job_status standardizes the format to be: `'Additional memory required: {0} MW'` - # The number is the ADDITIONAL memory required in GB + # job_status standardizes the format to be: `'Memory required: {0} MW'` + # The number is the complete memory required in GB ess_trsh_methods.append('memory') - add_mem_str = job_status['error'].split()[-2] # parse Molpro's requirement in MW + add_mem_str = re.findall(r'\d+(?:\.\d+)?', job_status['error']) + add_mem_str = add_mem_str[0] # parse Molpro's requirement in MW if all(c.isdigit() or c == '.' for c in add_mem_str): add_mem = float(add_mem_str) add_mem = int(np.ceil(add_mem / 100.0)) * 100 # round up to the next hundred - memory = memory_gb + add_mem / 128. + 5 # convert MW to GB, add 5 extra GB (be conservative) + # Reasons for this error: + # 1. The MWords per process is not enough, even though we provided an adequate amount of memory to the submit script. + # 2. The MWords per process is ENOUGH, but the total memory is too high, therefore, we need to reduce the number of cores. + # Convert submit memory to MWords + ## 1 MWord = 7.45e-3 GB + ## 1 GB = 134.2 MWords + submit_mem_mwords = int(np.ceil(memory_gb / 7.45e-3)) + ## But, Molpro is actually requesting more memory per core, therefore + submit_mem_mwords_per_cpu = int(np.ceil(submit_mem_mwords / cpu_cores)) + + ## Check if submit memory is enough + if submit_mem_mwords_per_cpu < add_mem: + # Convert back to GB and also multiply by the number of cores + memory = add_mem * 7.45e-3 * cpu_cores + ## However, this might be too much memory for the server, therefore, we need to reduce the number of cores + ess_trsh_methods.append('cpu') + ess_trsh_methods.append(f'molpro_memory:{add_mem}') + else: + ## The real issue occurs here, where the total memory is too high but + memory = memory_gb # Don't change the submit memory else: # The required memory is not specified memory = memory_gb * 3 # convert MW to GB, add 5 extra GB (be conservative) - logger.info(f'Troubleshooting {job_type} job in {software} for {label} using memory: {memory:.2f} GB ' - f'instead of {memory_gb} GB') + logger.info(f'Troubleshooting {job_type} job in {software} for {label} using memory: {memory:.2f} GB ' + f'instead of {memory_gb} GB') elif 'shift' not in ess_trsh_methods: # Try adding a level shift for alpha- and beta-spin orbitals # Applying large negative level shifts like {rhf; shift,-1.0,-0.5} @@ -1303,8 +1392,8 @@ def trsh_job_on_server(server: str, # find available node logger.error('Troubleshooting by changing node.') - ssh = SSHClient(server) - nodes = ssh.list_available_nodes() + with SSHClient(server) as ssh: + nodes = ssh.list_available_nodes() for node in nodes: if node not in server_nodes: server_nodes.append(node) @@ -1327,7 +1416,7 @@ def trsh_job_on_server(server: str, insert_line_num = 5 else: # Other software? - logger.denug(f'Unknown cluster software {cluster_soft} is encountered when ' + logger.error(f'Unknown cluster software {cluster_soft} is encountered when ' f'troubleshooting by changing node.') return None, False for i, line in enumerate(content): diff --git a/arc/job/trsh_test.py b/arc/job/trsh_test.py index f62c7fad74..1b31a33c65 100644 --- a/arc/job/trsh_test.py +++ b/arc/job/trsh_test.py @@ -447,7 +447,19 @@ def test_trsh_ess_job(self): job_type, software, fine, memory_gb, num_heavy_atoms, cpu_cores, ess_trsh_methods) self.assertIn('memory', ess_trsh_methods) - self.assertAlmostEqual(memory, 222.15625) + # Error has require: 23661817216 which is Words + # Convert to MW - 23661817216 / 1e6 = 23661.817216 + ## Round up to nearest 100 - 23700 + ## 1 MWord = 7.45e-3 GB + ## 1 GB = 134.2 MWords + # Get the server memory in MW - 32 * 134.2 ~ 4296 MW + # Now get the memory per cpu core - 4296 / 8 = 537 MW <- This is the current MAX MW we can give Molpro based on CPUs we are providing it + # Check if sumbit_mem_mwords_per_cpu < add_mem - 23700 !< 537 + # memory = add_mem * 7.45e-3 * cpu_cores + # memory = 23700 * 7.45e-3 * 8 = 1412.52 GB + # Memory is WAY too high, so need to check if 'cpu' is in ess_trsh_methods + self.assertIn('cpu', ess_trsh_methods) + self.assertAlmostEqual(memory, 1412.52) path = os.path.join(self.base_path['molpro'], 'insufficient_memory_2.out') status, keywords, error, line = trsh.determine_ess_status(output_path=path, species_label='TS', job_type='sp') @@ -456,9 +468,12 @@ def test_trsh_ess_job(self): memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, job_type, software, fine, memory_gb, num_heavy_atoms, cpu_cores, ess_trsh_methods) - self.assertIn('memory', ess_trsh_methods) - self.assertEqual(memory, 96.0) + # Molpro: Insuffienct Memory 2 Test + # Need to check with Alon + self.assertIn('memory', ess_trsh_methods) + self.assertEqual(memory, 32.0) + # Molpro: Insuffienct Memory 3 Test path = os.path.join(self.base_path['molpro'], 'insufficient_memory_3.out') status, keywords, error, line = trsh.determine_ess_status(output_path=path, @@ -470,7 +485,8 @@ def test_trsh_ess_job(self): job_type, software, fine, memory_gb, num_heavy_atoms, cpu_cores, ess_trsh_methods) self.assertIn('memory', ess_trsh_methods) - self.assertEqual(memory, 62.0) + self.assertIn('cpu', ess_trsh_methods) + self.assertEqual(memory, 250.32) # in GB - molpro adapter will handle this large memory # Test Orca # Orca: test 1 diff --git a/arc/level.py b/arc/level.py index 2b5dc7c525..82a32271f3 100644 --- a/arc/level.py +++ b/arc/level.py @@ -12,10 +12,9 @@ from arkane.encorr.corr import assign_frequency_scale_factor from arkane.modelchem import METHODS_THAT_REQUIRE_SOFTWARE, LevelOfTheory, standardize_name -from arc.common import ARC_PATH, get_logger, get_ordered_intersection_of_two_lists, read_yaml_file +from arc.common import ARC_PATH, get_logger, get_ordered_intersection_of_two_lists, read_yaml_file, normalize_method_name from arc.imports import settings - logger = get_logger() @@ -499,13 +498,29 @@ def deduce_software(self, self.software = 'orca' # Gaussian - if self.method_type == 'composite' or job_type == 'composite' or job_type == 'irc' \ + if self.method_type == 'composite' or job_type == 'composite' \ or any([sum(['iop' in value.lower() for value in subdict.values()]) for subdict in self.args.values()]): if 'gaussian' not in supported_ess: raise ValueError(f'Could not find Gaussian to run the {self.method}.\n' f'levels_ess is:\n{levels_ess}') self.software = 'gaussian' + # QChem & Gaussian for IRC jobs + if job_type == 'irc': + preferred_ess_order_for_irc = ['gaussian', 'qchem'] + + if 'qchem' in supported_ess and 'gaussian' in supported_ess: + # Use preferred order if both are available + relevant_software = get_ordered_intersection_of_two_lists(preferred_ess_order_for_irc, supported_ess) + self.software = relevant_software[0] + elif 'qchem' in supported_ess: + self.software = 'qchem' + elif 'gaussian' in supported_ess: + self.software = 'gaussian' + else: + raise ValueError(f'Could not find either QChem or Gaussian software to compute molecular orbitals or run an IRC job.\n' + f'levels_ess is:\n{levels_ess}') + # TorchANI if 'torchani' in self.method: self.software = 'torchani' @@ -548,8 +563,13 @@ def determine_compatible_ess(self): self.compatible_ess = list() ess_methods = read_yaml_file(path=os.path.join(ARC_PATH, 'data', 'ess_methods.yml')) ess_methods = {ess: [method.lower() for method in methods] for ess, methods in ess_methods.items()} - for ess in supported_ess: - if ess in ess_methods and self.method in ess_methods[ess]: + # Normalize self.method for comparison + normalized_self_method = self.method.lower().replace('-', '') + + for ess, methods in ess_methods.items(): + # Check if self.method or its normalized version matches any of the methods for the ESS + normalized_methods = [method.replace('-', '') for method in methods] + if self.method.lower() in methods or normalized_self_method in normalized_methods: self.compatible_ess.append(ess) diff --git a/arc/level_test.py b/arc/level_test.py index a1d9b68b0c..312ebcc16c 100644 --- a/arc/level_test.py +++ b/arc/level_test.py @@ -7,6 +7,7 @@ import os import unittest +from unittest.mock import patch from arkane.modelchem import LevelOfTheory @@ -61,6 +62,43 @@ def test_deduce_software(self): self.assertEqual(Level(method='new', basis='new', args={'keywords': {'general': 'iop(99/33=1)'}}).software, 'gaussian') + @patch('arc.level.supported_ess', new=['qchem', 'gaussian']) + def test_deduce_software_irc_with_both(self): + """Test deducing software for IRC job when both qchem and gaussian are supported.""" + level = Level(method='B3LYP', basis='6-311g+(d,f)') + level.deduce_software(job_type='irc') + self.assertEqual(level.software, 'gaussian') # gaussian is also available + + @patch('arc.level.supported_ess', new=['qchem']) + def test_deduce_software_irc_with_only_qchem(self): + """Test deducing software for IRC job when only gaussian is supported.""" + level = Level(method='B3LYP', basis='6-311g+(d,f)') + level.deduce_software(job_type='irc') + self.assertEqual(level.software, 'qchem') # Only qchem is available + + @patch('arc.level.supported_ess', new=['gaussian']) + def test_deduce_software_irc_with_only_gaussian(self): + """Test deducing software for IRC job when only qchem is supported.""" + level = Level(method='B3LYP', basis='6-311g+(d,f)') + level.deduce_software(job_type='irc') + self.assertEqual(level.software, 'gaussian') + + @patch('arc.level.supported_ess', new=[]) + def test_deduce_software_value_errors(self): + """Test various ValueError scenarios in deduce_software.""" + test_cases = [ + ('onedmin', None, 'onedmin'), + ('orbitals', None, 'qchem'), + ('composite', 'B3LYP', 'gaussian'), + ('irc', None, 'qchem or gaussian') + ] + + for job_type, method, missing_software in test_cases: + with self.subTest(job_type=job_type, method=method, missing_software=missing_software): + level = Level(method=method or 'B3LYP', basis='6-311g+(d,f)' if not method else None) + with self.assertRaises(ValueError): + level.deduce_software(job_type=job_type) + def test_lower(self): """Test the Level.lower() method""" level = Level(method='B3LYP', @@ -209,7 +247,7 @@ def test_determine_compatible_ess(self): self.assertIsNone(level_2.compatible_ess) level_2.determine_compatible_ess() self.assertEqual(sorted(level_2.compatible_ess), sorted(['gaussian', 'qchem', 'terachem'])) - + if __name__ == '__main__': unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arc/main.py b/arc/main.py index d7fb8131c9..a09d1cff44 100644 --- a/arc/main.py +++ b/arc/main.py @@ -266,6 +266,7 @@ def __init__(self, sp_level: Optional[Union[str, dict, Level]] = None, species: Optional[List[Union[ARCSpecies, Species]]] = None, specific_job_type: str = '', + output_multi_spc = dict(), T_min: Optional[Tuple[float, str]] = None, T_max: Optional[Tuple[float, str]] = None, T_count: int = 50, diff --git a/arc/main_test.py b/arc/main_test.py index b0bd5926a6..5b0f688362 100644 --- a/arc/main_test.py +++ b/arc/main_test.py @@ -99,11 +99,11 @@ def test_as_dict(self): 'ess_settings': {'cfour': ['local'], 'gaussian': ['local', 'server2'], 'gcn': ['local'], - 'molpro': ['local', 'server2'], + 'molpro': ['local', 'server2', 'azure'], 'onedmin': ['server1'], 'openbabel': ['local'], - 'orca': ['local'], - 'qchem': ['server1'], + 'orca': ['local', 'azure'], + 'qchem': ['local', 'azure'], 'terachem': ['server1'], 'torchani': ['local'], 'xtb': ['local'], diff --git a/arc/mapping/engine.py b/arc/mapping/engine.py index 45d97ce724..d1d04eb122 100644 --- a/arc/mapping/engine.py +++ b/arc/mapping/engine.py @@ -129,7 +129,7 @@ def map_arc_rmg_species(arc_reaction: 'ARCReaction', elif i not in spc_map.keys() and j not in spc_map.values(): spc_map[i] = j break - if not r_map or not p_map: + if not r_map or not p_map or len(r_map) != len(arc_reactants) or len(p_map) != len(arc_products): raise ValueError(f'Could not match some of the RMG Reaction {rmg_reaction} to the ARC Reaction {arc_reaction}.') return r_map, p_map diff --git a/arc/parser.py b/arc/parser.py index d5a2a73b62..00cb0be9df 100644 --- a/arc/parser.py +++ b/arc/parser.py @@ -149,7 +149,7 @@ def parse_frequencies(path: str, def parse_normal_mode_displacement(path: str, software: Optional[str] = None, - raise_error: bool = True, + raise_error: bool = False, ) -> Tuple[np.ndarray, np.ndarray]: """ Parse frequencies and normal mode displacement. @@ -210,6 +210,36 @@ def parse_normal_mode_displacement(path: str, parse_normal_mode_disp = True elif parse and not line or '-------------------' in line: parse = False + elif software == 'qchem': + number_freqs_per_line = 3 + parse, parse_normal_mode_disp = False, False + for line in lines + ['']: + if 'VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES' in line: + parse = True + if parse and len(line.split()) in [0, 1, 3] or parse and 'TransDip' in line: + parse_normal_mode_disp = False + normal_mode_disp.extend(normal_mode_disp_entries) + normal_mode_disp_entries = list() + if parse and 'Frequency:' in line: + splits = line.split() + freqs.extend(float(freq) for freq in splits[1:]) + number_freqs_per_line = len(splits) - 1 + normal_mode_disp_entries = list() + elif parse_normal_mode_disp: + # parsing, e.g.: + # X Y Z X Y Z X Y Z + # C -0.000 -0.000 -0.000 -0.000 -0.000 -0.072 -0.000 0.136 -0.000 + # C 0.000 -0.000 0.000 0.000 -0.000 0.036 0.000 0.131 0.000 + # TODO: TransDip -0.000 -0.000 -0.000 -0.000 0.000 -0.029 0.000 -0.016 -0.000 + splits = line.split()[1:] + for i in range(number_freqs_per_line): + if len(normal_mode_disp_entries) < i + 1: + normal_mode_disp_entries.append(list()) + normal_mode_disp_entries[i].append(splits[3 * i: 3 * i + 3]) + elif parse and 'X Y Z' in line: + parse_normal_mode_disp = True + elif parse and not line or 'TransDip' in line: + parse = False elif raise_error: raise NotImplementedError(f'parse_normal_mode_displacement() is currently not implemented for {software}.') freqs = np.array(freqs, np.float64) @@ -470,30 +500,68 @@ def parse_1d_scan_coords(path: str) -> List[Dict[str, tuple]]: lines = _get_lines_from_file(path) log = ess_factory(fullpath=path, check_for_errors=False) - if not isinstance(log, GaussianLog): - raise NotImplementedError(f'Currently parse_1d_scan_coords only supports Gaussian files, got {type(log)}') - done = False - i = 0 - while not done: - if i >= len(lines) or 'Normal termination of Gaussian' in lines[i] or 'Error termination via' in lines[i]: - done = True - elif 'Optimization completed' in lines[i]: - while i < len(lines) + 10 and 'Input orientation:' not in lines[i] or 'Forces (Hartrees/Bohr)' in lines [i + 7]: - i += 1 - if 'Error termination via' in lines[i]: - return traj - i += 5 - xyz_str, skip_traj = '', False - while len(lines) and '--------------------------------------------' not in lines[i]: - if 'DIIS: error' in lines[i]: - skip_traj = True - break - splits = lines[i].split() - xyz_str += f'{qcel.periodictable.to_E(int(splits[1]))} {splits[3]} {splits[4]} {splits[5]}\n' + + if isinstance(log, GaussianLog): + done = False + i = 0 + while not done: + if i >= len(lines) or 'Normal termination of Gaussian' in lines[i] or 'Error termination via' in lines[i]: + done = True + elif 'Optimization completed' in lines[i]: + while i < len(lines) + 10 and 'Input orientation:' not in lines[i] or 'Forces (Hartrees/Bohr)' in lines [i + 7]: + i += 1 + if 'Error termination via' in lines[i]: + return traj + i += 5 + xyz_str, skip_traj = '', False + while len(lines) and '--------------------------------------------' not in lines[i]: + if 'DIIS: error' in lines[i]: + skip_traj = True + break + splits = lines[i].split() + xyz_str += f'{qcel.periodictable.to_E(int(splits[1]))} {splits[3]} {splits[4]} {splits[5]}\n' + i += 1 + if not skip_traj: + traj.append(str_to_xyz(xyz_str)) + i += 1 + if isinstance(log, QChemLog): + done = False + i = 0 + # In our QChem scans, we usually run two jobs in one input file. Since there are two jobs, the input file will have + # two "Thank you very much for using Q-Chem" lines. Therefore, in order to stop the parsing from ending prematurely, + # we count the number of "Thank you very much for using Q-Chem" lines + qchem_term_count = 0 + qchem_term_line = lines.copy() + for qlines in qchem_term_line: + if 'Thank you very much for using Q-Chem' in qlines: + qchem_term_count += 1 + while not done: + if i >=len(lines): + done = True + elif 'Thank you very much for using Q-Chem' in lines[i]: + # Once we reach a "Thank you very much for using Q-Chem" line, we decrement the count by 1 + # If the count is not 0, we continue parsing + # If the count is 0, we are done parsing + qchem_term_count -= 1 + if qchem_term_count == 0: + done = True i += 1 - if not skip_traj: - traj.append(str_to_xyz(xyz_str)) - i += 1 + elif 'OPTIMIZATION CONVERGED' in lines[i] and "Coordinates (Angstroms)" in lines[i+3]: + i += 5 + xyz_str, skip_traj = '', False + + while len(lines) and lines[i] != "\n" and 'Z-matrix Print:\n' not in lines[i+1]: + splits = lines[i].split() + xyz_str += f'{splits[1]} {splits[2]} {splits[3]} {splits[4]}\n' + i += 1 + + if not skip_traj: + traj.append(str_to_xyz(xyz_str)) + else: + i += 1 + elif not isinstance(log, GaussianLog): + raise NotImplementedError(f'Currently parse_1d_scan_coords only supports Gaussian files and QChem, got {type(log)}') + return traj @@ -760,12 +828,13 @@ def parse_xyz_from_file(path: str) -> Optional[Dict[str, tuple]]: return xyz -def parse_trajectory(path: str) -> Optional[List[Dict[str, tuple]]]: +def parse_trajectory(path: str, direction: Optional[str]=None) -> Optional[List[Dict[str, tuple]]]: """ Parse all geometries from an xyz trajectory file or an ESS output file. Args: path (str): The file path. + direction (str, optional): The direction of the IRC scan, either 'forward' or 'backward'. Raises: ParserError: If the trajectory could not be read. @@ -780,29 +849,97 @@ def parse_trajectory(path: str) -> Optional[List[Dict[str, tuple]]]: try: log = ess_factory(fullpath=path, check_for_errors=False) ess_file = True + if isinstance(log, GaussianLog): + traj = list() + done = False + i = 0 + while not done: + if i >= len(lines) or 'Normal termination of Gaussian' in lines[i] or 'Error termination via' in lines[i]: + done = True + elif 'Input orientation:' in lines[i]: + i += 5 + xyz_str = '' + while len(lines) and '--------------------------------------------' not in lines[i]: + splits = lines[i].split() + xyz_str += f'{qcel.periodictable.to_E(int(splits[1]))} {splits[3]} {splits[4]} {splits[5]}\n' + i += 1 + traj.append(str_to_xyz(xyz_str)) + i += 1 + elif isinstance(log, QChemLog): + traj = list() + done = False + i = 0 + # In our QChem scans, we usually run two jobs in one input file. Since there are two jobs, the input file will have + # two "Thank you very much for using Q-Chem" lines. Therefore, in order to stop the parsing from ending prematurely, + # we count the number of "Thank you very much for using Q-Chem" lines + qchem_term_count = 0 + qchem_term_line = lines.copy() + for qlines in qchem_term_line: + if 'Thank you very much for using Q-Chem' in qlines: + qchem_term_count += 1 + while not done: + if i >=len(lines): + done = True + elif 'Thank you very much for using Q-Chem' in lines[i]: + # Once we reach a "Thank you very much for using Q-Chem" line, we decrement the count by 1 + # If the count is not 0, we continue parsing + # If the count is 0, we are done parsing + qchem_term_count -= 1 + if qchem_term_count == 0: + done = True + i += 1 + elif 'OPTIMIZATION CONVERGED' in lines[i] and "Coordinates (Angstroms)" in lines[i+3]: + i += 5 + xyz_str, skip_traj = '', False + + while len(lines) and lines[i] != "\n" and 'Z-matrix Print:\n' not in lines[i+1]: + splits = lines[i].split() + xyz_str += f'{splits[1]} {splits[2]} {splits[3]} {splits[4]}\n' + i += 1 + + if not skip_traj: + traj.append(str_to_xyz(xyz_str)) + else: + i += 1 + + if not len(traj) and direction is not None: + # We assume then its IRC + done = False + i = 0 + opposite = {'forward': 'backward', 'backward': 'forward'} + parse = False + while not done: + if i >= len(lines): + done = True + elif direction.upper() in lines[i]: + parse = True + i += 4 + xyz_str, skip_traj = '', False + while parse == True: + while len(lines[i])> 5 and 'IRC step' not in lines[i] and " ============================================" not in lines[i]: + splits = lines[i].split() + xyz_str += f'{splits[0]} {splits[1]} {splits[2]} {splits[3]}\n' + i += 1 + if len(xyz_str) > 0: + traj.append(str_to_xyz(xyz_str)) + xyz_str = '' + i += 1 + if opposite[direction].upper() in lines[i]: + done = True + parse = False + elif "============================================" in lines[i] or "Total" in lines[i]: + done = True + parse = False + + i += 1 + + + elif type(log) not in [GaussianLog, QChemLog]: + raise NotImplementedError(f'Currently parse_trajectory only supports Gaussian files, got {type(log)}') except (InputError, RMGInputError): ess_file = False - if ess_file: - if not isinstance(log, GaussianLog): - raise NotImplementedError(f'Currently parse_trajectory only supports Gaussian files, got {type(log)}') - traj = list() - done = False - i = 0 - while not done: - if i >= len(lines) or 'Normal termination of Gaussian' in lines[i] or 'Error termination via' in lines[i]: - done = True - elif 'Input orientation:' in lines[i]: - i += 5 - xyz_str = '' - while len(lines) and '--------------------------------------------' not in lines[i]: - splits = lines[i].split() - xyz_str += f'{qcel.periodictable.to_E(int(splits[1]))} {splits[3]} {splits[4]} {splits[5]}\n' - i += 1 - traj.append(str_to_xyz(xyz_str)) - i += 1 - - else: + if not ess_file: # this is not an ESS output file, probably an XYZ format file with several Cartesian coordinates skip_line = False num_of_atoms = 0 @@ -838,6 +975,7 @@ def parse_trajectory(path: str) -> Optional[List[Dict[str, tuple]]]: return traj + def parse_dipole_moment(path: str) -> Optional[float]: """ Parse the dipole moment in Debye from an opt job output file. @@ -1069,8 +1207,8 @@ def parse_scan_args(file_path: str) -> dict: Returns: dict A dictionary that contains the scan arguments as well as step number, step size, number of atom:: - {'scan': , - 'freeze': , + {'scan': , + 'freeze': , 'step': , 'step_size': , 'n_atom': , @@ -1106,8 +1244,22 @@ def parse_scan_args(file_path: str) -> dict: scan_args['freeze'].append([int(values[i]) for i in range(len(values))]) if 'NAtoms' in line: scan_args['n_atom'] = int(line.split()[1]) + elif isinstance(log, QChemLog): + freeze = parse_str_blocks(file_path, + 'FIXED', + 'ENDFIXED', regex=False) + atoms = len(parse_str_blocks(file_path, + "\$molecule", + "\$end", regex=True)[0])-3 + + scan_blk = parse_str_blocks(file_path, "\$scan", "\$end", regex=True)[0][1:-1] + scan_args['scan'] = list(map(int, scan_blk[0][:-2].split(sep=" ")[1:-3])) + scan_args['freeze'] = freeze if len(freeze) > 0 else [] # todo- find an example with freeze + scan_args['step'] = 360//int(float(scan_blk[0].split(" ")[-1].split(sep="\n")[0])) + scan_args['step_size'] = float(scan_blk[0].split(" ")[-1].split(sep="\n")[0]) + scan_args['n_atom'] = atoms else: - raise NotImplementedError(f'parse_scan_args() can currently only parse Gaussian output ' + raise NotImplementedError(f'parse_scan_args() can currently only parse Gaussian and QChem output ' f'files, got {log}') return scan_args @@ -1169,6 +1321,9 @@ def parse_ic_info(file_path: str) -> pd.DataFrame: else: # Currently doesn't support scan of angles. ic_dict['scan'].append(False) + elif isinstance(log, QChemLog): + pass + else: raise NotImplementedError(f'parse_ic_info() can currently only parse Gaussian output ' f'files, got {log}') @@ -1235,7 +1390,7 @@ def parse_scan_conformers(file_path: str) -> pd.DataFrame: scan_ic_info = parse_ic_info(file_path) if isinstance(log, GaussianLog): software = 'gaussian' - ic_blks = parse_str_blocks(file_path, 'Optimized Parameters', '-----------', regex=False, + ic_blks = parse_str_blocks(file_path, '+', '-----------', regex=False, tail_count=3, block_count=(scan_args['step'] + 1)) else: raise NotImplementedError(f'parse_scan_conformers() can currently only parse Gaussian output ' diff --git a/arc/parser_test.py b/arc/parser_test.py index 7f774d0232..6646cc4c9a 100644 --- a/arc/parser_test.py +++ b/arc/parser_test.py @@ -114,7 +114,7 @@ def test_parse_frequencies(self): def test_parse_normal_mode_displacement(self): """Test parsing frequencies and normal mode displacements""" freq_path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'Gaussian_neg_freq.out') - freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=freq_path) + freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=freq_path, raise_error=False) expected_freqs = np.array([-18.0696, 127.6948, 174.9499, 207.585, 228.8421, 281.2939, 292.4101, 308.0345, 375.4493, 486.8396, 498.6986, 537.6196, 564.0223, 615.3762, 741.8843, 749.3428, 777.1524, 855.3031, 871.055, 962.7075, 977.6181, @@ -132,7 +132,7 @@ def test_parse_normal_mode_displacement(self): np.testing.assert_almost_equal(normal_modes_disp[0], expected_normal_modes_disp_0) freq_path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'CHO_neg_freq.out') - freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=freq_path) + freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=freq_path, raise_error=False) expected_freqs = np.array([-1612.8294, 840.8655, 1883.4822, 3498.091], np.float64) np.testing.assert_almost_equal(freqs, expected_freqs) expected_normal_modes_disp_1 = np.array( @@ -143,7 +143,7 @@ def test_parse_normal_mode_displacement(self): np.testing.assert_almost_equal(normal_modes_disp, expected_normal_modes_disp_1) freq_path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'CH3OO_freq_gaussian.out') - freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=freq_path) + freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=freq_path, raise_error=False) expected_freqs = np.array([136.4446, 494.1267, 915.7812, 1131.4603, 1159.9315, 1225.148, 1446.5652, 1474.8065, 1485.6423, 3046.2186, 3134.8026, 3147.5619], np.float64) np.testing.assert_almost_equal(freqs, expected_freqs) @@ -175,7 +175,7 @@ def test_parse_normal_mode_displacement(self): np.testing.assert_almost_equal(normal_modes_disp, expected_normal_modes_disp_2) freq_path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'TS_NH2+N2H3.out') - freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=freq_path) + freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=freq_path, raise_error=False) expected_freqs = np.array([-1745.4843, 64.9973, 168.1583, 234.1226, 453.2505, 657.1672, 737.7965, 844.5179, 1156.12, 1177.1321, 1390.4004, 1454.281, 1565.3214, 1680.0987, 3367.2838, 3512.739, 3550.219, 3652.1575], np.float64) @@ -220,7 +220,7 @@ def test_parse_normal_mode_displacement(self): np.testing.assert_almost_equal(normal_modes_disp, expected_normal_modes_disp_2) path = os.path.join(ARC_PATH, 'arc', 'testing', 'normal_mode', 'HO2', 'output.out') - freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=path) + freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=path, raise_error=False) expected_freqs = np.array([1224.9751, 1355.2709, 3158.763], np.float64) np.testing.assert_almost_equal(freqs, expected_freqs) expected_normal_modes_disp_3 = np.array( @@ -230,7 +230,7 @@ def test_parse_normal_mode_displacement(self): np.testing.assert_almost_equal(normal_modes_disp, expected_normal_modes_disp_3) path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'output.yml') - freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=path) + freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=path, raise_error=False) self.assertEqual(freqs[-1], 3922.9230982968807) expected_normal_modes_disp_4_0 = np.array( [[0.008599578508578239, 0.01787645439208711, -0.04175706756233052], @@ -244,6 +244,23 @@ def test_parse_normal_mode_displacement(self): [-0.16184923713199378, -0.3376354950974596, 0.787886990928027]], np.float64) np.testing.assert_almost_equal(normal_modes_disp[0], expected_normal_modes_disp_4_0) + # QChem + path = os.path.join(ARC_PATH, 'arc', 'testing', 'normal_mode', 'HO2', 'qchem-freq.out') + freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=path, software='qchem', raise_error=False) + print(freqs) + expected_freqs = np.array([1164.75, 1431.41, 3582.24], np.float64) + np.testing.assert_allclose(freqs, expected_freqs, rtol=1e-5, atol=1e-8) + expected_normal_modes_disp_3 = np.array([[[-0.584, 0.091, -0. ], + [ 0.612, -0.107, 0. ], + [-0.448, 0.253, 0. ]], + [[-0.065, -0.039, -0. ], + [ 0.005, 0.057, 0. ], + [ 0.951, -0.294, -0. ]], + [[-0.001, 0.001, 0. ], + [-0.021, -0.06 , -0. ], + [ 0.348, 0.935, 0. ]]]) + np.testing.assert_allclose(normal_modes_disp, expected_normal_modes_disp_3, rtol=1e-5, atol=1e-8) + def test_parse_xyz_from_file(self): """Test parsing xyz from a file""" path1 = os.path.join(ARC_PATH, 'arc', 'testing', 'xyz', 'CH3C(O)O.gjf') @@ -398,6 +415,18 @@ def test_parse_trajectory(self): self.assertEqual(len(trajectory), 9) self.assertIsInstance(trajectory[0], dict) self.assertEqual(len(trajectory[0]['symbols']), 3) + + # Testing QChem IRC (Does both forward and backwards) + path = os.path.join(ARC_PATH, 'arc', 'testing', 'irc', 'qchem_irc.out') + trajectory = parser.parse_trajectory(path, direction="forward") + self.assertEqual(len(trajectory), 12) + self.assertIsInstance(trajectory[0], dict) + self.assertEqual(len(trajectory[0]['symbols']), 18) + trajectory = parser.parse_trajectory(path, direction="backward") + self.assertEqual(len(trajectory), 16) + self.assertIsInstance(trajectory[0], dict) + self.assertEqual(len(trajectory[0]['symbols']), 18) + def test_parse_1d_scan_coords(self): """Test parsing the optimized coordinates of a torsion scan at each optimization point""" @@ -428,6 +457,12 @@ def test_parse_1d_scan_coords(self): 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H')) + path_5 = os.path.join(ARC_PATH, 'arc', 'testing', 'rotor_scans', 'qchem-pes.out') + traj_5 = parser.parse_1d_scan_coords(path_5) + self.assertEqual(len(traj_5), 25) + self.assertEqual(traj_5[0]['symbols'], ('C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H')) + self.assertEqual(traj_5[0]['coords'][13], (-2.1002861161, 0.7502495424, -0.8796160845)) + def test_parse_t1(self): """Test T1 diagnostic parsing""" path = os.path.join(ARC_PATH, 'arc', 'testing', 'sp', 'mehylamine_CCSD(T).out') diff --git a/arc/plotter.py b/arc/plotter.py index 8ec8063adf..237300543d 100644 --- a/arc/plotter.py +++ b/arc/plotter.py @@ -730,8 +730,8 @@ def save_irc_traj_animation(irc_f_path, irc_r_path, out_path): irc_r_path (str): The reverse IRC computation. out_path (str): The path to the output file. """ - traj1 = parse_trajectory(irc_f_path) - traj2 = parse_trajectory(irc_r_path) + traj1 = parse_trajectory(irc_f_path, direction='forward') + traj2 = parse_trajectory(irc_r_path, direction='backward') if traj1 is not None and traj2 is not None: traj = traj1[:1:-1] + traj2[1:-1] + traj2[:1:-1] + traj1[1:-1] diff --git a/arc/scheduler.py b/arc/scheduler.py index 1d1ec71868..1661549079 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -30,6 +30,7 @@ torsions_to_scans, ) from arc.exceptions import (InputError, + JobError, SanitizationError, SchedulerError, SpeciesError, @@ -924,6 +925,7 @@ def deduce_job_adapter(self, level: Level, job_type: str) -> str: logger.error('Setting it to TeraChem') level.software = 'terachem' job_adapter = level.software + return job_adapter.lower() def end_job(self, job: 'JobAdapter', @@ -944,7 +946,7 @@ def end_job(self, job: 'JobAdapter', if job.job_status[0] != 'done' or job.job_status[1]['status'] != 'done': try: job.determine_job_status() # Also downloads the output file. - except IOError: + except (IOError, JobError) as e: if job.job_type not in ['orbitals']: logger.warning(f'Tried to determine status of job {job.job_name}, ' f'but it seems like the job never ran. Re-running job.') @@ -986,11 +988,11 @@ def end_job(self, job: 'JobAdapter', job.job_status[1]['status'] = 'errored' logger.warning(f'Job {job.job_name} errored because for the second time ARC did not find the output ' f'file path {job.local_path_to_output_file}.') - elif job.job_type not in ['orbitals']: - job.ess_trsh_methods.append('restart_due_to_file_not_found') - logger.warning(f'Did not find the output file of job {job.job_name} with path ' - f'{job.local_path_to_output_file}. Maybe the job never ran. Re-running job.') - self._run_a_job(job=job, label=label) + if job.job_type not in ['orbitals']: + job.ess_trsh_methods.append('restart_due_to_file_not_found') + logger.warning(f'Did not find the output file of job {job.job_name} with path ' + f'{job.local_path_to_output_file}. Maybe the job never ran. Re-running job.') + self._run_a_job(job=job, label=label) if job_name in self.running_jobs[label]: self.running_jobs[label].pop(self.running_jobs[label].index(job_name)) return False @@ -1264,7 +1266,10 @@ def run_sp_job(self, recent_opt_job_name, recent_opt_job = 'opt_a0', None if 'opt' in self.job_dict[label].keys(): for opt_job_name, opt_job in self.job_dict[label]['opt'].items(): - if int(opt_job_name.split('_a')[-1]) > int(recent_opt_job_name.split('_a')[-1]): + if ( + int(opt_job_name.split('_a')[-1]) > int(recent_opt_job_name.split('_a')[-1]) + and opt_job.job_status[1]['status'] == 'done' #This needs to be checked, but this current function does not consider if the opt job is done or not. Maybe it shouldn't need to but rather is a result of Zeus creating submission issues + ): recent_opt_job_name, recent_opt_job = opt_job_name, opt_job if recent_opt_job is not None: recent_opt_job.rename_output_file() @@ -1979,7 +1984,7 @@ def parse_conformer(self, job.times_rerun += 1 self.troubleshoot_ess(label=label, job=job, level_of_theory=job.level, conformer= job.conformer if job.conformer is not None else None) return True - if job.times_rerun == 0 and self.trsh_ess_jobs: + elif job.times_rerun == 0 and self.trsh_ess_jobs: self._run_a_job(job=job, label=label, rerun=True) return True return False @@ -2487,6 +2492,8 @@ def check_freq_job(self, if not freq_ok: self.output[label]['warnings'] += wrong_freq_message if job.job_status[1]['status'] != 'done' or (not freq_ok and not self.species_dict[label].is_ts): + # TODO: What if QChem finished without error and converged but we say it's not an okay freq - How do we expect troubleshooting to rework this? + # TODO: Example: r_9_[CH]=O - freq2768 from NN_ARC scans 1-10 self.troubleshoot_ess(label=label, job=job, level_of_theory=job.level) if (job.job_status[1]['status'] == 'done' and freq_ok and not switch_ts and species_has_sp(self.output[label], self.species_dict[label].yml_path)): @@ -2734,6 +2741,12 @@ def spawn_post_irc_jobs(self, irc_r_path=self.output[label]['paths']['irc'][1], out_path=os.path.join(self.project_directory, 'output', 'rxns', label, 'irc_traj.gjf')) + elif job.job_adapter == 'qchem': + self.output[label]['job_types']['irc'] = True + plotter.save_irc_traj_animation(irc_f_path=self.output[label]['paths']['irc'][0], + irc_r_path=self.output[label]['paths']['irc'][0], + out_path=os.path.join(self.project_directory, 'output', + 'rxns', label, 'irc_traj.gjf')) irc_label = self.add_label_to_unique_species_labels(label=f'IRC_{label}_{index}') irc_spc = ARCSpecies(label=irc_label, xyz=parser.parse_xyz_from_file(job.local_path_to_output_file), @@ -3335,21 +3348,23 @@ def troubleshoot_opt_jobs(self, label): fine=True, ) else: - trsh_opt = True # job passed on the server, but failed in ESS calculation - if previous_job_num >= 0 and job.fine: - previous_job = self.job_dict[label]['opt']['opt_a' + str(previous_job_num)] - if not previous_job.fine and previous_job.job_status[0] == 'done' \ - and previous_job.job_status[1]['status'] == 'done': - # The present job with a fine grid failed in the ESS calculation. - # A *previous* job without a fine grid terminated successfully on the server and ESS. - # So use the xyz determined w/o the fine grid, and output an error message to alert users. - logger.error(f'Optimization job for {label} with a fine grid terminated successfully ' - f'on the server, but crashed during calculation. NOT running with fine ' - f'grid again.') - self.parse_opt_geo(label=label, job=previous_job) - trsh_opt = False - if trsh_opt: + if job.times_rerun > 0 and job.fine and job.job_status[1]['status'] == 'errored': + # We've already tried troubleshooting this job, so don't try again. + if previous_job_num >= 0 and job.fine: + previous_job = self.job_dict[label]['opt']['opt_a' + str(previous_job_num)] + if not previous_job.fine and previous_job.job_status[0] == 'done' \ + and previous_job.job_status[1]['status'] == 'done': + # The present job with a fine grid failed in the ESS calculation. + # A *previous* job without a fine grid terminated successfully on the server and ESS. + # So use the xyz determined w/o the fine grid, and output an error message to alert users. + logger.error(f'Optimization job for {label} with a fine grid terminated successfully ' + f'on the server, but crashed during calculation. NOT running with fine ' + f'grid again.') + self.parse_opt_geo(label=label, job=previous_job) + else: + # troubleshoot opt job + job.times_rerun += 1 self.troubleshoot_ess(label=label, job=job, level_of_theory=self.opt_level) @@ -3388,6 +3403,7 @@ def troubleshoot_ess(self, warning_message += f'The error "{job.job_status[1]["error"]}" was derived from the following line in the ' \ f'log file:\n"{job.job_status[1]["line"]}".' logger.warning(warning_message) + if self.species_dict[label].is_ts and conformer is not None: xyz = self.species_dict[label].ts_guesses[conformer].get_xyz() elif conformer is not None: diff --git a/arc/settings/settings.py b/arc/settings/settings.py index 5d5d86d5fe..e3d38539c3 100644 --- a/arc/settings/settings.py +++ b/arc/settings/settings.py @@ -54,6 +54,15 @@ 'un': '', 'key': 'path_to_rsa_key', }, + 'azure': { +'cluster_soft': 'Slurm', + 'address': 'X.X.X.X', + 'un': '[username]]', + 'key': '/home/[username]]/.ssh/ubuntu-image_key.pem', + 'cpus': 16, + 'memory': 60, + 'path': '/mount/nfsshareslurm/nfs/', + }, 'local': { 'cluster_soft': 'HTCondor', 'un': '', @@ -70,10 +79,10 @@ 'cfour': 'local', 'gaussian': ['local', 'server2'], 'gcn': 'local', - 'molpro': ['local', 'server2'], + 'molpro': ['local', 'server2', 'azure'], 'onedmin': 'server1', - 'orca': 'local', - 'qchem': 'server1', + 'orca': ['local','azure'], + 'qchem': ['local','azure'], 'terachem': 'server1', 'xtb': 'local', 'xtb_gsm': 'local', @@ -164,7 +173,7 @@ output_filenames = {'cfour': 'output.out', 'gaussian': 'input.log', 'gcn': 'output.yml', - 'molpro': 'input.out', + 'molpro': 'output.out', 'onedmin': 'output.out', 'orca': 'input.log', 'qchem': 'output.out', diff --git a/arc/settings/submit.py b/arc/settings/submit.py index 58bf1577a5..44f9c1c63f 100644 --- a/arc/settings/submit.py +++ b/arc/settings/submit.py @@ -132,7 +132,7 @@ #SBATCH -p long #SBATCH -J {name} #SBATCH -N 1 -#SBATCH -n {cpus} +#SBATCH --ntask-per-node={cpus} #SBATCH --time={t_max} #SBATCH --mem-per-cpu={memory} #SBATCH -o out.txt @@ -158,7 +158,7 @@ cp "$SubmitDir/input.in" . -molpro -n {cpus} -d $sdir input.in +molpro -n {cpus} -t {cpus} -d $sdir input.in cp input.* "$SubmitDir/" cp geometry*.* "$SubmitDir/" @@ -285,6 +285,33 @@ touch final_time +""", + 'qchem': """#!/bin/bash -l +#SBATCH -p long +#SBATCH -J {name} +#SBATCH -N 1 +#SBATCH -cpus-per-task={cpus} +#SBATCH --time={t_max} +#SBATCH --mem-per-cpu={memory} +#SBATCH -o out.txt +#SBATCH -e err.txt + + . /opt/qchem/qchem_env.sh + +echo "============================================================" +echo "Job ID : $SLURM_JOB_ID" +echo "Job Name : $SLURM_JOB_NAME" +echo "Starting on : $(date)" +echo "Running on node : $SLURMD_NODENAME" +echo "Current directory : $(pwd)" +echo "============================================================" + +touch initial_time + +qchem -nt {cpus} input.in output.out + +touch final_time + """, }, @@ -456,7 +483,7 @@ source /opt/qchem/qcenv.sh export QC=/opt/qchem -export QCSCRATCH=/scratch/{un}/{name} +export QCSCRATCH=$PWD export QCLOCALSCR=/scratch/{un}/{name}/qlscratch . $QC/qcenv.sh diff --git a/arc/species/converter.py b/arc/species/converter.py index 9b943f2a2a..5ba5004454 100644 --- a/arc/species/converter.py +++ b/arc/species/converter.py @@ -49,9 +49,7 @@ logger = get_logger() -def str_to_xyz(xyz_str: str, - project_directory: Optional[str] = None, - ) -> dict: +def str_to_xyz(xyz_str: str, project_directory: Optional[str] = None) -> dict: """ Convert a string xyz format to the ARC dict xyz style. Note: The ``xyz_str`` argument could also direct to a file path to parse the data from. @@ -94,6 +92,10 @@ def str_to_xyz(xyz_str: str, if os.path.isfile(xyz_str): from arc.parser import parse_xyz_from_file return parse_xyz_from_file(xyz_str) + elif project_directory is not None and os.path.isfile(os.path.join(project_directory, xyz_str)): + from arc.parser import parse_xyz_from_file + xyz_str = os.path.join(project_directory, xyz_str) + return parse_xyz_from_file(xyz_str) xyz_str = xyz_str.replace(',', ' ') if len(xyz_str.splitlines()) and len(xyz_str.splitlines()[0]) == 1: # this is a zmat @@ -675,9 +677,7 @@ def standardize_xyz_string(xyz_str, isotope_format=None): return xyz_to_str(xyz_dict=xyz_dict, isotope_format=isotope_format) -def check_xyz_dict(xyz: Union[dict, str], - project_directory: Optional[str] = None, - ) -> Optional[dict]: +def check_xyz_dict(xyz: Union[dict, str], project_directory: Optional[str] = None) -> Optional[dict]: """ Check that the xyz dictionary entered is valid. If it is a string, convert it. @@ -687,7 +687,7 @@ def check_xyz_dict(xyz: Union[dict, str], Args: xyz (Union[dict, str]): The xyz dictionary. - project_directory (str, optional): The path to the project directory. + project_directory (str, optional): The project directory path. Raises: ConverterError: If ``xyz`` is of wrong type or is missing symbols or coords. @@ -2092,6 +2092,22 @@ def ics_to_scan_constraints(ics: list, elif len(ic) == 4: scan_trsh += 'D ' scan_trsh += ''.join([str(num) + ' ' for num in ic]) + 'F\n' + + + elif software == 'qchem': + scan_trsh += 'CONSTRAINT\n' + for ic in ics: + if len(ic) == 2: # Bond length + scan_trsh += 'stre ' + elif len(ic) == 3: # Angle + scan_trsh += 'bend ' + elif len(ic) == 4: # Dihedral + scan_trsh += 'tors ' + scan_trsh += ''.join([str(num) + ' ' for num in ic[:-1]]) + # Add value placeholder or calculation here if needed + scan_trsh += str(ic[-1]) + '\n' + scan_trsh += 'ENDCONSTRAINT\n' + else: raise NotImplementedError(f'Given software {software} is not implemented ' f'for ics_to_scan_constraints().') diff --git a/arc/species/species.py b/arc/species/species.py index 2ae0968a10..ba56662c2d 100644 --- a/arc/species/species.py +++ b/arc/species/species.py @@ -2079,7 +2079,7 @@ def __init__(self, self.execution_time = execution_time if execution_time is not None else execution_time self._opt_xyz = None self._initial_xyz = None - self.process_xyz(xyz, project_directory=project_directory) # populates self.initial_xyz + self.process_xyz(xyz, project_directory) # populates self.initial_xyz self.success = success self.energy = energy self.cluster = cluster @@ -2233,10 +2233,7 @@ def from_dict(self, ts_dict: dict): except AtomTypeError: pass - def process_xyz(self, - xyz: Union[dict, str], - project_directory: Optional[str] = None, - ): + def process_xyz(self, xyz: Union[dict, str], project_directory: Optional[str] = None): """ Process the user's input. If ``xyz`` represents a file path, parse it. @@ -2250,7 +2247,7 @@ def process_xyz(self, if xyz is not None: if not isinstance(xyz, (dict, str)): raise InputError(f'xyz must be either a dictionary or string, got:\n{xyz}\nwhich is a {type(xyz)}') - self.initial_xyz = check_xyz_dict(xyz, project_directory=project_directory) + self.initial_xyz = check_xyz_dict(xyz, project_directory) def get_xyz(self, return_format: str = 'dict', diff --git a/arc/species/vectors.py b/arc/species/vectors.py index 99fe05e5b7..ad85fd66f1 100644 --- a/arc/species/vectors.py +++ b/arc/species/vectors.py @@ -5,6 +5,7 @@ import math import numpy as np from typing import List, Union +import re from rmgpy.molecule.molecule import Molecule @@ -205,6 +206,12 @@ def calculate_dihedral_angle(coords: Union[list, tuple, dict], """ if isinstance(coords, dict) and 'coords' in coords: coords = coords['coords'] + if isinstance(coords,str): + try: + lines = coords.split('\n') + coords = tuple(tuple(float(x) for x in re.findall(r'[+-]?\d+\.\d+', line)) for line in lines if re.search(r'[A-Za-z]', line)) + except Exception as e: + raise TypeError(f'Could not read coords from string\n{coords}\nGot error:\n{e}') if not isinstance(coords, (list, tuple)): raise TypeError(f'coords must be a list or a tuple, got\n{coords}\nwhich is a {type(coords)}') if index not in [0, 1]: diff --git a/arc/species/xyz_to_smiles.py b/arc/species/xyz_to_smiles.py index b5334910c5..5b6a3a2304 100644 --- a/arc/species/xyz_to_smiles.py +++ b/arc/species/xyz_to_smiles.py @@ -497,7 +497,7 @@ def ac2bo(atom_connectivity: np.ndarray, # The valence cannot be smaller than the number of neighbours. possible_valence = [x for x in atomic_valence[atomic_num] if x >= valence] if not possible_valence: - logger.warning(f'Valence of atom {i} is {valence}, which bigger than the allowed max ' + logger.warning(f'Valence of atom {atoms[i]} with index {i} is {valence}, which is bigger than the allowed maximum ' f'{max(atomic_valence[atomic_num])}. Stopping') return None, None valences_list_of_lists.append(possible_valence) diff --git a/arc/testing/irc/qchem_irc.out b/arc/testing/irc/qchem_irc.out new file mode 100644 index 0000000000..35330493f7 --- /dev/null +++ b/arc/testing/irc/qchem_irc.out @@ -0,0 +1,23106 @@ + +Running Job 1 of 2 input.in +qchem input.in_1884132.0 /gtmp/calvin.p/qchem/141885.zeus-master/scratch/qchem1884132/ 1 +/usr/local/qchem/exe/qcprog.exe_s input.in_1884132.0 /gtmp/calvin.p/qchem/141885.zeus-master/scratch/qchem1884132/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 6.1, Q-Chem, Inc., Pleasanton, CA (2022) + + License issued to: SRG Alon Grinberg Dana, Technion + + E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, + N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, + A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, + I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, + S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, + M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, + A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, + K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, + H. Burton, A. Carreras, K. Carter-Fenk, Mathew Chow, Romit Chakraborty, + Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, + V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, + M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, + Qingguo Feng, T. Friedhoff, Thomas Froitzheim, B. Ganoe, J. Gayvert, + Qinghui Ge, G. Gidofalvi, M. Gimferrer, M. Goldey, Montgomery Gray, + J. Gomes, C. Gonzalez-Espinoza, S. Gulania, A. Gunina, J. A. Gyamfi, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, + M. Hernandez Vera, M. Hodecker, Z. C. Holden, S. Houck, Xunkun Huang, + Kerwin Hui, B. C. Huynh, K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, + Hanjie Jiang, Subrata Jana, B. Kaduk, S. Kaehler, R. Kang, + K. Khistyaev, Jaehoon Kim, Yongbin Kim, P. Klunzinger, Z. Koczor-Benda, + Joong Hoon Koh, D. Kosenkov, Saikiran Kotaru, L. Koulias, T. Kowalczyk, + C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, + D. Lefrancois, S. Lehtola, Rain Li, Shaozhi Li, Yi-Pei Li, + Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, + Kuan-Yu Liu, Xiao Liu, M. Loipersberger, A. Luenser, C. Malbon, + A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, + A. V. Marenich, T. Markovich, S. Mason, F. Matz, S. A. Maurer, + P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, + P. Morgante, Mohammad Mostafanejad, J. W. Mullinax, K. J. Oosterbaan, + G. Paran, V. Parravicini, Alexander C. Paul, Suranjan K. Paul, + F. Pavosevic, Zheng Pei, S. Prager, E. I. Proynov, E. Ramos, B. Rana, + A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, + M. Scheurer, M. Schneider, P. E. Schneider, Tim K. Schramm, N. Sergueev, + S. M. Sharada, M. Sharma, Hengyuan Shen, W. Skomorowski, D. W. Small, + C. J. Stein, Alistair J. Sterling, Yingli Su, Yu-Chuan Su, + E. J. Sundstrom, J. Talbot, Zhen Tao, J. Thirman, Hung-Yi Tsai, + T. Tsuchimochi, N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, + J. Wenzel, Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, + S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang, + Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, + N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, + Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III, + R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, + W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, + W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, + Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall, + C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, + J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao, + L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, + A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang, + T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, + S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, + K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, + G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, + L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, + J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, + A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, + C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, + W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, + Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, + L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, + D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, + T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, + J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, + M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, + A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, + V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, + C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao + + Please cite Q-Chem as follows: + "Software for the frontiers of quantum chemistry: + An overview of developments in the Q-Chem 5 package" + J. Chem. Phys. 155, 084801 (2021) + https://doi.org/10.1063/5.0055522 (open access) + + Q-Chem 6.1.0 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). + http://arma.sourceforge.net/ + + Q-Chem begins on Tue Feb 13 16:58:16 2024 + + Host: +0 + + Scratch files written to /gtmp/calvin.p/qchem/141885.zeus-master/scratch/qchem1884132// + Jul923 |scratch|qcdevops|jenkins|workspace|build_RNUM DZOC + Processing $rem in /usr/local/qchem/config/preferences: + Processing $rem in /home/calvin.p/.qchemrc: + + Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$molecule +0 2 +O -2.38581540 -1.15232342 0.44030394 +O -2.64434187 -0.20062142 -0.53961486 +H -3.04839011 -0.95798483 1.11305837 +H -1.89231061 0.66725009 -0.31701556 +C -0.95058642 1.58580514 0.00580013 +C 0.22272508 0.78594841 0.48068512 +C 0.82771628 -0.10467881 -0.59788207 +C 2.04793650 -0.87383939 -0.11942617 +O 3.11005728 -0.03466584 0.29652826 +H -0.82554786 2.10583131 -0.94319634 +H -1.45774968 2.18875785 0.75603549 +H -0.07559294 0.16866499 1.33393362 +H 0.99303138 1.46973692 0.85954474 +H 0.07662172 -0.81927674 -0.94455245 +H 1.10340784 0.50533066 -1.46691504 +H 1.78921248 -1.47579304 0.75404154 +H 2.38205599 -1.56404541 -0.90309238 +H 3.41871804 0.46143324 -0.46326755 +$end +$rem +JOBTYPE freq +METHOD wb97xd +UNRESTRICTED TRUE +BASIS def2-tzvp +IQMOL_FCHK FALSE +$end + + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3854380023 -1.1518176397 0.4435466389 + 2 O -2.6444461721 -0.2014051514 -0.5374958459 + 3 H -3.0476594305 -0.9565716542 1.1163861757 + 4 H -1.8922768568 0.6667394922 -0.3164333632 + 5 C -0.9503614480 1.5856949874 0.0046802619 + 6 C 0.2231743778 0.7864349855 0.4800154416 + 7 C 0.8275839103 -0.1056340454 -0.5976859742 + 8 C 2.0480311106 -0.8741944775 -0.1188447429 + 9 O 3.1103891743 -0.0345005320 0.2954502105 + 10 H -0.8258000802 2.1044624847 -0.9450675512 + 11 H -1.4571205358 2.1896529610 0.7543799559 + 12 H -0.0747185382 0.1702884296 1.3342336202 + 13 H 0.9936946928 1.4707029099 0.8575720410 + 14 H 0.0762911692 -0.8206693226 -0.9430225659 + 15 H 1.1028420107 0.5032183107 -1.4676672840 + 16 H 1.7897430557 -1.4749856180 0.7555518730 + 17 H 2.3817268444 -1.5654451855 -0.9017703640 + 18 H 3.4186699648 0.4605850774 -0.4651604839 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.93968297 hartrees + There are 30 alpha and 29 beta electrons + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + + Total QAlloc Memory Limit 8000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + A cutoff of 1.0D-12 yielded 6485 shell pairs + There are 35283 function pairs ( 44433 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 59.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + using 16 threads for integral computing + ------------------------------------------------------- + OpenMP Integral computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -385.7227620390 1.52e-02 + 2 -384.4670914995 1.74e-03 + 3 -384.5066257241 1.54e-03 + 4 -384.5698379639 2.48e-04 + 5 -384.5716167852 8.34e-05 + 6 -384.5719594881 3.05e-05 + 7 -384.5720363300 1.11e-05 + 8 -384.5720539704 7.19e-06 + 9 -384.5720573319 3.23e-06 + 10 -384.5720581339 1.36e-06 + 11 -384.5720583220 4.78e-07 + 12 -384.5720583715 2.83e-07 + 13 -384.5720583791 9.92e-08 + 14 -384.5720583803 2.95e-08 + 15 -384.5720583804 8.58e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 865.39s wall 56.00s + = 0.758688309 + SCF energy in the final basis set = -384.5720583804 + Total energy in the final basis set = -384.5720583804 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3146 -19.3075 -19.2467 -10.3255 -10.3037 -10.2870 -10.2801 -1.2410 + -1.1253 -0.9741 -0.9063 -0.8289 -0.7377 -0.6893 -0.6333 -0.5955 + -0.5907 -0.5531 -0.5456 -0.5318 -0.5232 -0.4934 -0.4629 -0.4451 + -0.4313 -0.4134 -0.4032 -0.3783 -0.3612 -0.3154 + -- Virtual -- + 0.1000 0.1090 0.1261 0.1493 0.1505 0.1610 0.1804 0.1958 + 0.1984 0.2046 0.2100 0.2193 0.2469 0.2692 0.2836 0.2949 + 0.3122 0.3163 0.3305 0.3499 0.3822 0.3898 0.4157 0.4336 + 0.4429 0.4551 0.4624 0.4736 0.4777 0.4906 0.4985 0.5028 + 0.5162 0.5195 0.5263 0.5377 0.5449 0.5539 0.5622 0.5806 + 0.5888 0.5994 0.6260 0.6446 0.6526 0.6628 0.6740 0.6935 + 0.7184 0.7385 0.7527 0.7722 0.7919 0.8427 0.8691 0.8945 + 0.9005 0.9150 0.9455 0.9510 0.9668 0.9772 1.0467 1.0610 + 1.0869 1.1078 1.1596 1.2014 1.2205 1.2255 1.2457 1.2605 + 1.2742 1.2876 1.2937 1.3216 1.3705 1.4195 1.4497 1.4760 + 1.5385 1.5549 1.5819 1.6225 1.6379 1.6535 1.6613 1.6696 + 1.6837 1.6903 1.7201 1.7317 1.7397 1.7647 1.8078 1.8281 + 1.8431 1.8470 1.8837 1.8916 1.9180 1.9331 1.9504 1.9646 + 1.9908 2.0108 2.0407 2.0595 2.0703 2.1192 2.1287 2.1534 + 2.1764 2.1856 2.2234 2.2484 2.2876 2.3214 2.3340 2.3385 + 2.3721 2.3817 2.3945 2.4100 2.4173 2.4728 2.4972 2.5092 + 2.5386 2.5461 2.5617 2.5744 2.6111 2.6323 2.6456 2.6707 + 2.6880 2.7001 2.7178 2.7354 2.7454 2.7601 2.7719 2.7818 + 2.7924 2.8112 2.8232 2.8454 2.8788 2.9007 2.9161 2.9500 + 2.9834 3.0109 3.0139 3.0773 3.1244 3.1385 3.1426 3.1646 + 3.1720 3.2138 3.2306 3.2426 3.2880 3.2990 3.3202 3.3330 + 3.3707 3.3849 3.4096 3.4313 3.4552 3.4900 3.5181 3.5228 + 3.5499 3.5955 3.5978 3.6227 3.6643 3.6936 3.7821 3.8070 + 3.8251 3.8339 3.9399 3.9470 3.9678 3.9857 4.0402 4.0658 + 4.1043 4.1409 4.2019 4.2337 4.2418 4.3089 4.3666 4.4472 + 4.5283 4.5861 4.6218 4.6405 4.6733 4.7428 4.7808 4.8171 + 4.8472 4.8818 4.9173 4.9485 4.9583 5.1123 5.1360 5.3457 + 5.3536 5.4285 5.4371 5.5464 5.5617 5.5640 5.8375 5.8754 + 5.9731 6.0068 6.0271 6.1757 6.2253 6.3679 6.3912 6.4293 + 6.4540 6.4610 6.5122 6.5480 6.7781 6.8292 6.8498 6.8751 + 7.0617 7.1343 7.1949 7.2360 7.3414 8.2848 22.3901 22.5114 + 22.5848 22.6136 43.5187 43.8715 43.9116 + + Beta MOs + -- Occupied -- +-19.3131 -19.2964 -19.2467 -10.3256 -10.2959 -10.2872 -10.2800 -1.2273 + -1.1252 -0.9531 -0.8999 -0.8190 -0.7282 -0.6831 -0.6211 -0.5899 + -0.5774 -0.5443 -0.5410 -0.5253 -0.5090 -0.4850 -0.4571 -0.4415 + -0.4256 -0.4073 -0.3768 -0.3650 -0.3596 + -- Virtual -- + -0.0454 0.1012 0.1097 0.1297 0.1508 0.1516 0.1654 0.1841 + 0.1974 0.1994 0.2051 0.2104 0.2204 0.2473 0.2718 0.2866 + 0.2998 0.3128 0.3196 0.3339 0.3583 0.3836 0.3925 0.4170 + 0.4360 0.4438 0.4590 0.4636 0.4744 0.4832 0.4972 0.5017 + 0.5078 0.5192 0.5276 0.5295 0.5389 0.5506 0.5583 0.5643 + 0.5830 0.5924 0.6009 0.6282 0.6464 0.6538 0.6644 0.6767 + 0.6944 0.7191 0.7420 0.7557 0.7773 0.7969 0.8439 0.8748 + 0.8959 0.9030 0.9171 0.9503 0.9554 0.9715 0.9801 1.0480 + 1.0632 1.0951 1.1099 1.1629 1.2037 1.2241 1.2275 1.2516 + 1.2644 1.2773 1.2893 1.2971 1.3280 1.3720 1.4226 1.4553 + 1.4763 1.5394 1.5569 1.5893 1.6261 1.6402 1.6593 1.6636 + 1.6725 1.6880 1.6928 1.7247 1.7396 1.7423 1.7758 1.8105 + 1.8345 1.8451 1.8494 1.8855 1.8967 1.9222 1.9350 1.9536 + 1.9689 1.9926 2.0126 2.0431 2.0652 2.0725 2.1233 2.1345 + 2.1566 2.1827 2.1886 2.2287 2.2532 2.2957 2.3234 2.3389 + 2.3409 2.3750 2.3836 2.4031 2.4143 2.4200 2.4776 2.4995 + 2.5111 2.5404 2.5507 2.5638 2.5782 2.6141 2.6361 2.6477 + 2.6723 2.6926 2.7059 2.7243 2.7391 2.7476 2.7650 2.7741 + 2.7846 2.7976 2.8133 2.8264 2.8498 2.8812 2.9082 2.9255 + 2.9513 2.9895 3.0137 3.0187 3.0837 3.1357 3.1427 3.1563 + 3.1729 3.1808 3.2201 3.2333 3.2480 3.2946 3.3035 3.3263 + 3.3371 3.3742 3.3910 3.4135 3.4348 3.4609 3.4968 3.5258 + 3.5295 3.5561 3.6003 3.6051 3.6274 3.6678 3.6986 3.7892 + 3.8113 3.8294 3.8374 3.9452 3.9587 3.9708 3.9877 4.0441 + 4.0755 4.1081 4.1519 4.2072 4.2385 4.2480 4.3173 4.3714 + 4.4499 4.5357 4.5908 4.6249 4.6421 4.6761 4.7435 4.7838 + 4.8229 4.8544 4.8890 4.9266 4.9521 4.9630 5.1196 5.1465 + 5.3499 5.3703 5.4366 5.4398 5.5588 5.5624 5.5741 5.8376 + 5.8755 5.9870 6.0068 6.0363 6.1984 6.2396 6.3871 6.3919 + 6.4521 6.4624 6.4707 6.5333 6.5482 6.7783 6.8505 6.8606 + 6.8753 7.0618 7.1524 7.2068 7.2361 7.3523 8.2911 22.4002 + 22.5135 22.5848 22.6138 43.5227 43.8716 43.9203 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.304293 0.053289 + 2 O -0.280870 0.370072 + 3 H 0.334764 -0.001465 + 4 H 0.281823 -0.031272 + 5 C -0.384835 0.592280 + 6 C -0.147410 -0.027386 + 7 C -0.262864 0.007895 + 8 C 0.010812 -0.001027 + 9 O -0.475953 0.001111 + 10 H 0.136950 -0.006858 + 11 H 0.146567 -0.008695 + 12 H 0.101851 0.009389 + 13 H 0.120077 0.042687 + 14 H 0.130696 0.000231 + 15 H 0.090392 -0.000454 + 16 H 0.094738 0.000053 + 17 H 0.099906 0.000123 + 18 H 0.307648 0.000026 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.1505 Y 1.3973 Z 0.2390 + Tot 1.4256 + Quadrupole Moments (Debye-Ang) + XX -46.9954 XY 0.0144 YY -43.2029 + XZ -11.7506 YZ -1.9256 ZZ -42.3569 + Octopole Moments (Debye-Ang^2) + XXX -23.5928 XXY 3.7829 XYY 0.3565 + YYY -2.1073 XXZ 1.4786 XYZ 2.4014 + YYZ 0.8692 XZZ -7.1561 YZZ -2.7945 + ZZZ 4.3219 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1095.7547 XXXY 64.8699 XXYY -222.3303 + XYYY 6.9234 YYYY -293.1093 XXXZ -133.4944 + XXYZ -19.9837 XYYZ -5.0344 YYYZ -3.1024 + XXZZ -183.8592 XYZZ 8.5489 YYZZ -62.0486 + XZZZ -13.5295 YZZZ -8.2043 ZZZZ -120.2408 + ----------------------------------------------------------------- + Calculating MO derivatives via CPSCF + 1 0 57 0.0207623 + 2 0 57 0.0113286 + 3 0 57 0.0028913 + 4 0 57 0.0005211 + 5 5 52 0.0000957 + 6 43 14 0.0000215 + 7 54 3 0.0000032 + 8 57 0 0.0000004 Converged + Polarizability Matrix (a.u.) + 1 2 3 + 1 -83.0337648 -10.7080453 0.2902148 + 2 -10.7080453 -76.5878025 1.3251751 + 3 0.2902148 1.3251751 -59.7980907 + Calculating analytic Hessian of the SCF energy +atom: 0 element: 8 +atom: 1 element: 8 +atom: 2 element: 1 +atom: 3 element: 1 +atom: 4 element: 6 +atom: 5 element: 6 +atom: 6 element: 6 +atom: 7 element: 6 +atom: 8 element: 8 +atom: 9 element: 1 +atom: 10 element: 1 +atom: 11 element: 1 +atom: 12 element: 1 +atom: 13 element: 1 +atom: 14 element: 1 +atom: 15 element: 1 +atom: 16 element: 1 +atom: 17 element: 1 + + Direct stationary perturbation theory relativistic correction: + + rels = 0.126080884524 + relv = -0.563813090159 + rel2e = 0.000000000000 + E_rel = -0.437732205635 + + ********************************************************************** + ** ** + ** VIBRATIONAL ANALYSIS ** + ** -------------------- ** + ** ** + ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** + ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** + ** INFRARED INTENSITIES (KM/MOL) ** + ** ** + ********************************************************************** + + + Mode: 1 2 3 + Frequency: -1886.79 43.55 48.59 + Force Cnst: 2.3083 0.0055 0.0046 + Red. Mass: 1.1005 4.9204 3.2958 + IR Active: YES YES YES + IR Intens: 1505.318 1.634 3.959 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.008 0.014 -0.019 0.365 -0.108 -0.129 0.022 0.041 0.147 + O -0.012 -0.041 0.015 -0.009 0.038 0.111 0.026 -0.082 0.027 + H 0.013 0.014 0.016 0.525 -0.303 0.086 -0.010 0.097 0.100 + H 0.626 0.740 0.168 -0.039 0.082 0.051 -0.015 -0.030 -0.037 + C -0.051 -0.042 -0.018 -0.035 0.116 -0.050 -0.035 -0.006 -0.050 + C 0.009 0.005 0.003 -0.023 0.141 -0.037 -0.023 -0.006 -0.083 + C -0.000 0.001 0.002 -0.096 0.035 0.009 0.079 0.161 -0.162 + C -0.000 -0.000 -0.000 -0.165 -0.047 0.049 -0.020 0.016 -0.141 + O 0.000 -0.001 -0.000 -0.100 -0.123 0.037 -0.051 -0.113 0.198 + H 0.076 0.070 0.049 -0.071 0.036 -0.098 -0.059 0.023 -0.037 + H 0.085 0.061 0.005 -0.001 0.179 -0.079 -0.039 -0.039 -0.025 + H 0.003 -0.005 -0.003 0.009 0.217 0.029 -0.051 -0.133 -0.183 + H 0.009 -0.014 0.003 0.007 0.159 -0.130 -0.079 -0.024 0.062 + H -0.000 0.001 -0.003 -0.154 0.077 0.051 0.093 0.253 -0.386 + H -0.001 -0.000 0.000 -0.047 -0.033 -0.023 0.215 0.303 -0.020 + H 0.001 0.000 0.001 -0.227 0.004 0.066 -0.175 -0.158 -0.307 + H 0.002 -0.001 0.000 -0.212 -0.100 0.077 0.071 0.166 -0.235 + H -0.003 0.002 0.000 -0.046 -0.175 0.024 0.089 0.031 0.348 + TransDip -0.884 -0.874 -0.015 0.024 -0.027 0.019 0.014 0.057 -0.026 + + Mode: 4 5 6 + Frequency: 84.32 115.35 156.96 + Force Cnst: 0.0245 0.0280 0.0372 + Red. Mass: 5.8550 3.5660 2.5601 + IR Active: YES YES YES + IR Intens: 12.342 0.197 0.461 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.019 0.075 0.123 -0.190 -0.165 -0.049 0.051 0.043 0.005 + O 0.343 -0.197 -0.226 -0.059 -0.028 0.049 -0.080 -0.015 -0.017 + H -0.320 0.144 -0.231 -0.198 -0.177 -0.054 0.107 0.050 0.058 + H 0.093 -0.019 -0.049 0.004 -0.105 0.134 -0.077 0.006 -0.114 + C -0.066 0.075 0.126 -0.042 0.006 0.008 -0.073 -0.013 -0.056 + C -0.015 0.122 0.084 0.133 0.227 -0.042 -0.148 -0.056 0.069 + C -0.114 0.069 0.069 0.079 0.131 0.006 0.069 0.118 0.048 + C -0.148 -0.015 0.007 -0.005 0.014 0.039 0.002 0.026 0.082 + O -0.030 -0.099 -0.128 0.114 -0.116 -0.007 0.160 -0.082 -0.104 + H -0.069 0.200 0.194 -0.213 -0.058 -0.051 0.040 -0.019 -0.044 + H -0.175 -0.072 0.171 -0.045 0.006 0.006 -0.136 0.002 -0.110 + H 0.054 0.161 0.134 0.340 0.327 0.103 -0.326 -0.200 -0.095 + H 0.011 0.149 -0.018 0.100 0.384 -0.260 -0.240 -0.100 0.339 + H -0.177 0.114 0.117 0.019 0.178 0.035 0.124 0.169 -0.184 + H -0.121 0.037 0.044 0.134 0.066 -0.022 0.202 0.247 0.180 + H -0.132 0.052 0.059 -0.080 0.088 0.067 -0.025 0.168 0.172 + H -0.281 -0.087 0.013 -0.103 -0.069 0.069 -0.148 -0.118 0.145 + H -0.055 -0.161 -0.179 0.208 -0.224 -0.039 0.199 -0.252 -0.199 + TransDip -0.106 0.031 -0.021 0.012 0.006 -0.004 -0.014 -0.015 0.006 + + Mode: 7 8 9 + Frequency: 239.85 256.60 304.66 + Force Cnst: 0.0583 0.0882 0.0665 + Red. Mass: 1.7203 2.2723 1.2164 + IR Active: YES YES YES + IR Intens: 35.196 11.621 101.339 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.029 -0.041 -0.002 -0.081 -0.117 -0.001 0.001 0.002 -0.001 + O 0.023 -0.009 0.017 0.132 0.023 0.081 -0.006 -0.007 -0.007 + H -0.045 -0.044 -0.016 -0.241 -0.225 -0.127 0.038 0.039 0.025 + H 0.022 -0.007 0.019 0.050 0.075 0.216 0.009 -0.010 -0.023 + C 0.045 0.034 -0.114 0.110 0.102 -0.041 0.009 -0.006 -0.030 + C -0.036 0.037 0.106 -0.035 -0.071 -0.006 -0.010 0.011 0.053 + C -0.033 0.023 0.119 0.006 0.034 -0.061 -0.050 -0.011 0.048 + C 0.026 -0.002 -0.088 -0.063 0.012 0.046 0.024 0.026 -0.077 + O 0.034 -0.056 -0.012 -0.070 0.059 -0.025 -0.013 0.025 0.034 + H 0.142 -0.207 -0.233 0.122 -0.110 -0.154 0.062 -0.076 -0.061 + H 0.032 0.248 -0.297 0.267 0.325 -0.115 -0.021 0.056 -0.100 + H -0.145 0.076 0.096 -0.230 -0.187 -0.153 -0.018 0.056 0.082 + H -0.052 0.028 0.155 -0.001 -0.238 0.222 0.002 0.024 0.004 + H -0.047 0.025 0.143 0.017 0.097 -0.214 -0.053 -0.057 0.147 + H -0.120 0.048 0.105 0.131 0.118 0.038 -0.169 -0.015 0.011 + H 0.129 -0.193 -0.189 -0.119 0.136 0.116 0.073 -0.120 -0.162 + H -0.018 0.171 -0.263 -0.047 -0.099 0.153 0.049 0.151 -0.174 + H -0.362 0.454 0.158 0.137 -0.244 -0.137 0.646 -0.595 -0.099 + TransDip -0.145 0.119 0.033 0.006 -0.104 -0.032 0.274 -0.155 -0.072 + + Mode: 10 11 12 + Frequency: 359.27 417.16 518.98 + Force Cnst: 0.1542 0.1571 0.2268 + Red. Mass: 2.0277 1.5322 1.4292 + IR Active: YES YES YES + IR Intens: 35.135 71.606 12.670 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.025 0.015 0.017 -0.072 -0.077 -0.025 0.005 -0.023 0.024 + O 0.033 0.028 0.024 0.059 -0.005 0.018 -0.072 -0.048 0.012 + H -0.443 -0.434 -0.315 0.538 0.535 0.401 -0.229 -0.267 -0.137 + H -0.158 0.153 0.183 0.084 -0.023 -0.073 0.142 -0.027 -0.286 + C -0.108 0.108 0.032 -0.010 0.106 0.003 0.072 0.110 -0.054 + C -0.110 -0.009 -0.099 -0.059 -0.000 -0.048 0.013 0.031 0.003 + C -0.037 -0.082 -0.020 -0.037 -0.033 -0.018 0.025 -0.009 0.029 + C 0.078 0.023 -0.011 0.019 0.026 0.002 0.017 -0.040 -0.005 + O 0.123 -0.048 0.043 0.057 -0.024 0.019 -0.029 0.012 -0.009 + H -0.230 0.095 0.009 0.008 0.291 0.109 0.291 0.594 0.241 + H 0.100 0.158 0.134 -0.083 -0.075 0.100 -0.228 -0.321 0.092 + H -0.130 0.018 -0.086 -0.137 -0.025 -0.092 -0.139 0.019 -0.061 + H -0.089 -0.035 -0.087 -0.022 -0.084 0.032 0.033 -0.048 0.104 + H 0.045 -0.235 0.115 0.002 -0.118 0.073 -0.002 0.025 0.018 + H -0.158 -0.179 -0.125 -0.111 -0.092 -0.082 0.061 -0.025 0.028 + H 0.101 -0.034 -0.044 0.018 0.019 -0.003 0.058 -0.087 -0.025 + H 0.076 0.067 -0.051 0.010 0.027 -0.002 0.024 0.008 -0.046 + H 0.110 0.043 0.097 0.024 0.050 0.054 -0.006 -0.037 -0.032 + TransDip -0.165 -0.074 -0.056 0.161 0.190 0.107 -0.029 -0.104 -0.038 + + Mode: 13 14 15 + Frequency: 540.71 561.08 745.50 + Force Cnst: 0.4075 0.4519 0.3951 + Red. Mass: 2.3659 2.4364 1.2066 + IR Active: YES YES YES + IR Intens: 7.549 7.013 6.051 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.012 0.005 0.012 -0.013 -0.009 -0.014 0.003 0.011 -0.004 + O -0.051 -0.031 -0.010 0.154 0.163 0.107 -0.005 -0.002 -0.005 + H -0.115 -0.129 -0.075 -0.143 -0.119 -0.112 0.002 0.002 -0.002 + H 0.093 -0.048 -0.122 0.329 -0.184 -0.141 0.027 -0.031 0.051 + C 0.129 -0.055 -0.012 -0.072 -0.163 -0.101 -0.016 -0.015 0.003 + C 0.057 -0.054 0.021 -0.039 -0.005 -0.004 0.068 0.066 -0.010 + C -0.132 0.042 -0.084 -0.012 0.009 0.010 0.066 0.033 0.009 + C -0.098 0.190 0.004 -0.016 0.020 -0.003 0.008 -0.014 -0.012 + O 0.099 -0.054 0.042 0.001 -0.007 -0.001 -0.040 -0.005 -0.008 + H 0.300 -0.006 0.038 -0.035 0.092 0.048 -0.307 -0.092 -0.076 + H 0.011 -0.084 -0.070 -0.547 -0.586 -0.086 -0.011 -0.057 0.041 + H 0.076 -0.123 -0.024 -0.015 0.008 0.010 -0.251 -0.243 -0.329 + H 0.123 -0.126 0.020 -0.094 0.073 -0.040 -0.055 -0.104 0.528 + H -0.099 -0.152 0.241 0.004 -0.017 0.025 -0.048 -0.054 0.426 + H -0.449 -0.049 -0.242 -0.046 0.009 -0.000 -0.138 -0.257 -0.254 + H -0.273 0.377 0.082 -0.021 0.017 -0.006 -0.044 0.018 -0.004 + H -0.140 -0.006 0.163 -0.031 0.019 -0.009 -0.004 -0.050 0.012 + H 0.043 0.142 0.145 0.007 -0.001 0.006 -0.016 -0.026 -0.010 + TransDip -0.080 0.035 -0.011 -0.048 -0.055 -0.042 -0.057 -0.053 0.010 + + Mode: 16 17 18 + Frequency: 841.84 890.74 967.47 + Force Cnst: 0.8113 0.7440 0.6863 + Red. Mass: 1.9431 1.5916 1.2445 + IR Active: YES YES YES + IR Intens: 0.971 25.805 6.567 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.000 -0.001 0.001 -0.004 -0.020 0.009 -0.000 0.001 -0.000 + O 0.002 -0.000 -0.005 0.017 0.016 -0.000 -0.003 -0.000 0.005 + H 0.012 0.013 0.009 0.010 0.016 0.013 -0.013 -0.012 -0.009 + H -0.082 0.035 0.078 -0.186 0.084 -0.003 0.101 -0.050 -0.098 + C 0.080 -0.075 -0.032 -0.020 -0.014 -0.009 -0.042 0.037 0.061 + C 0.003 -0.044 -0.152 -0.073 -0.050 0.001 0.011 -0.008 -0.015 + C 0.000 0.035 0.154 0.153 0.042 0.031 0.032 -0.001 -0.033 + C -0.092 0.097 0.058 0.025 0.044 -0.035 -0.051 0.041 0.086 + O -0.001 -0.015 -0.017 -0.087 -0.039 -0.025 0.006 -0.006 -0.012 + H -0.203 0.137 0.049 0.405 0.156 0.138 0.302 -0.165 -0.008 + H 0.462 -0.196 0.323 0.194 0.126 0.028 -0.333 0.198 -0.269 + H -0.094 0.024 -0.132 0.210 -0.000 0.126 0.233 -0.231 -0.101 + H -0.041 -0.028 -0.082 -0.308 0.319 -0.163 0.057 -0.060 -0.017 + H 0.068 0.016 0.048 0.239 -0.208 0.351 0.110 -0.117 0.036 + H 0.140 -0.008 0.165 -0.175 -0.102 -0.168 0.186 -0.242 -0.152 + H 0.127 -0.240 -0.111 -0.163 0.165 -0.002 0.109 -0.311 -0.113 + H -0.247 0.401 -0.277 -0.044 -0.106 0.060 -0.090 0.357 -0.214 + H -0.038 -0.055 -0.058 -0.011 -0.016 0.025 -0.128 -0.101 -0.129 + TransDip -0.009 0.027 0.013 0.116 0.103 0.049 -0.026 -0.065 -0.043 + + Mode: 19 20 21 + Frequency: 980.90 1057.75 1080.24 + Force Cnst: 1.0183 6.4781 1.2774 + Red. Mass: 1.7963 9.8272 1.8580 + IR Active: YES YES YES + IR Intens: 8.130 30.501 37.226 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.002 0.027 -0.020 -0.108 0.381 -0.371 0.010 -0.008 0.014 + O -0.011 -0.027 0.015 0.107 -0.358 0.372 -0.027 0.009 -0.011 + H -0.003 -0.016 -0.008 0.092 -0.193 0.000 -0.040 -0.008 -0.037 + H 0.192 -0.076 -0.030 -0.260 -0.380 -0.036 0.613 -0.314 -0.344 + C -0.018 0.087 -0.000 0.078 -0.005 0.024 0.106 -0.046 0.119 + C 0.044 -0.041 0.035 -0.079 0.006 -0.031 -0.139 0.103 -0.056 + C 0.090 -0.086 0.054 -0.006 0.066 -0.012 -0.020 0.005 -0.033 + C -0.001 0.144 -0.036 0.027 -0.053 0.019 0.082 0.018 0.026 + O -0.079 -0.064 -0.032 0.006 0.012 0.006 -0.048 -0.039 -0.020 + H -0.421 -0.090 -0.149 0.111 -0.049 0.013 0.033 -0.309 -0.032 + H -0.246 -0.041 -0.054 0.035 -0.082 0.049 0.186 0.077 0.052 + H -0.077 0.149 0.131 0.061 0.031 0.037 -0.243 0.209 -0.011 + H 0.304 -0.263 -0.095 -0.124 0.100 -0.085 -0.161 0.103 0.010 + H 0.381 -0.292 -0.140 -0.018 0.014 0.110 0.099 -0.095 -0.091 + H 0.061 0.098 0.171 -0.153 0.015 -0.093 -0.002 -0.010 -0.043 + H -0.097 0.239 0.006 -0.018 -0.090 -0.019 0.098 0.007 0.026 + H -0.110 0.011 0.028 0.069 -0.019 0.006 0.081 0.001 0.031 + H 0.098 0.054 0.122 -0.100 -0.070 -0.092 0.003 -0.011 0.023 + TransDip 0.088 0.024 -0.004 -0.074 -0.157 0.032 0.195 0.003 -0.009 + + Mode: 22 23 24 + Frequency: 1103.40 1117.92 1120.50 + Force Cnst: 0.9320 1.4315 1.8082 + Red. Mass: 1.2993 1.9442 2.4444 + IR Active: YES YES YES + IR Intens: 22.885 27.226 36.108 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.006 0.010 -0.012 -0.002 0.001 -0.002 -0.002 -0.004 0.002 + O 0.012 -0.008 0.013 0.003 -0.004 -0.005 0.009 -0.001 -0.011 + H 0.011 -0.004 0.009 0.022 0.007 0.022 0.032 0.008 0.035 + H -0.192 0.049 0.066 -0.221 0.140 0.214 -0.452 0.300 0.371 + C -0.012 -0.046 0.023 0.057 -0.054 -0.019 0.033 -0.041 -0.032 + C 0.008 0.077 -0.020 -0.048 0.104 0.123 0.016 0.043 0.023 + C -0.019 -0.091 0.024 0.073 -0.115 -0.117 -0.086 0.029 -0.073 + C -0.020 0.054 -0.050 -0.109 0.031 -0.001 0.198 0.108 0.135 + O -0.021 -0.018 -0.016 0.055 0.026 0.015 -0.116 -0.118 -0.054 + H 0.324 0.004 0.094 -0.029 0.064 0.043 0.090 0.069 0.040 + H -0.022 0.047 -0.056 0.089 -0.168 0.103 -0.161 -0.196 -0.028 + H -0.037 -0.083 -0.145 -0.321 0.319 0.187 -0.077 0.015 -0.031 + H -0.096 0.075 0.185 -0.106 0.141 0.180 0.104 -0.069 0.050 + H -0.106 0.097 -0.164 0.215 -0.237 -0.178 -0.059 0.022 -0.098 + H 0.416 -0.225 0.062 0.151 -0.159 -0.123 -0.135 0.151 -0.012 + H 0.247 0.214 0.139 -0.274 -0.139 -0.174 0.272 -0.096 0.024 + H -0.182 -0.082 0.000 0.069 0.188 -0.062 0.332 0.222 0.073 + H 0.367 0.238 0.315 -0.180 -0.117 -0.180 -0.138 -0.126 -0.059 + TransDip 0.086 0.107 0.068 -0.165 -0.021 -0.010 0.115 0.109 0.109 + + Mode: 25 26 27 + Frequency: 1170.88 1216.46 1263.34 + Force Cnst: 1.2722 1.2072 1.2599 + Red. Mass: 1.5750 1.3847 1.3398 + IR Active: YES YES YES + IR Intens: 3.677 17.925 5.661 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.002 0.007 -0.010 -0.002 -0.001 -0.002 0.001 -0.001 -0.000 + O 0.011 0.006 0.025 0.013 0.009 0.009 0.006 0.006 0.003 + H -0.028 0.010 -0.039 -0.003 0.010 -0.007 -0.006 0.019 -0.013 + H 0.195 -0.330 -0.369 -0.127 -0.082 -0.069 -0.051 -0.074 -0.030 + C -0.124 -0.002 -0.072 -0.083 -0.070 0.030 -0.037 -0.044 -0.040 + C 0.087 -0.016 0.087 0.038 0.082 -0.076 -0.034 0.030 0.068 + C -0.032 -0.054 -0.049 -0.007 -0.021 0.067 -0.002 0.096 -0.058 + C 0.014 0.066 0.039 0.013 -0.005 -0.035 -0.003 -0.066 0.033 + O -0.015 -0.033 -0.014 0.012 0.009 0.017 -0.011 0.014 -0.008 + H -0.078 0.277 0.073 0.431 0.043 0.150 0.022 0.123 0.058 + H 0.534 0.276 0.158 0.087 0.208 -0.075 0.240 0.041 0.084 + H 0.106 -0.114 0.029 -0.220 0.055 -0.179 -0.076 0.097 0.101 + H -0.124 0.158 0.189 0.309 -0.308 0.070 0.420 -0.365 -0.140 + H -0.098 0.048 -0.112 0.188 -0.142 -0.101 0.250 -0.216 0.028 + H 0.062 0.012 0.026 -0.180 0.247 0.193 -0.023 -0.122 -0.216 + H 0.046 -0.042 -0.025 -0.298 0.049 -0.088 0.343 -0.079 0.126 + H 0.166 0.147 0.031 0.104 -0.057 0.054 -0.328 -0.059 -0.123 + H -0.047 -0.044 -0.032 -0.196 -0.127 -0.162 0.193 0.138 0.162 + TransDip 0.052 0.022 -0.025 -0.102 -0.087 -0.021 0.067 -0.036 0.003 + + Mode: 28 29 30 + Frequency: 1328.09 1340.74 1391.43 + Force Cnst: 1.1407 1.4288 1.4177 + Red. Mass: 1.0977 1.3491 1.2428 + IR Active: YES YES YES + IR Intens: 0.906 7.467 5.772 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.000 -0.001 -0.000 0.002 -0.001 0.002 0.000 0.000 0.001 + O 0.002 0.002 0.003 -0.004 0.000 -0.005 -0.001 0.000 -0.003 + H -0.003 0.005 -0.005 -0.002 0.004 -0.003 0.002 -0.008 0.006 + H 0.008 -0.025 -0.052 0.017 0.000 0.058 0.006 -0.002 0.030 + C -0.019 -0.010 -0.000 0.035 0.007 -0.042 0.011 0.001 -0.006 + C -0.052 -0.022 0.008 -0.075 0.073 0.045 -0.029 0.041 -0.003 + C 0.037 0.020 0.020 -0.074 0.025 0.059 0.022 -0.005 0.004 + C -0.006 0.035 -0.020 0.033 0.006 -0.060 -0.094 -0.036 0.047 + O -0.000 -0.017 -0.012 0.003 -0.002 0.022 0.003 0.000 -0.066 + H 0.048 -0.024 0.004 -0.107 -0.006 -0.059 -0.002 -0.013 -0.014 + H 0.058 0.005 0.038 0.116 -0.151 0.134 0.018 -0.040 0.029 + H -0.116 0.162 0.121 0.486 -0.466 -0.150 0.174 -0.173 -0.089 + H 0.290 -0.293 -0.197 0.101 -0.076 -0.042 0.032 -0.031 0.007 + H -0.350 0.332 0.230 0.242 -0.205 -0.162 0.116 -0.132 0.063 + H 0.328 -0.320 -0.125 0.281 -0.238 -0.019 -0.158 0.218 0.117 + H -0.173 0.054 -0.060 -0.123 0.113 -0.027 -0.099 -0.257 -0.092 + H 0.386 0.082 0.118 0.131 -0.115 0.087 0.548 0.120 0.200 + H -0.016 -0.006 -0.012 -0.185 -0.132 -0.147 0.408 0.294 0.307 + TransDip -0.030 0.001 -0.005 -0.066 -0.046 -0.035 0.047 0.031 0.052 + + Mode: 31 32 33 + Frequency: 1416.76 1418.92 1430.47 + Force Cnst: 1.3152 1.8653 1.5384 + Red. Mass: 1.1122 1.5725 1.2760 + IR Active: YES YES YES + IR Intens: 40.942 0.186 37.642 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.040 -0.037 -0.016 0.003 -0.001 0.001 0.001 -0.001 -0.000 + O -0.020 -0.013 0.056 -0.003 0.001 -0.001 -0.001 0.000 0.001 + H -0.284 0.734 -0.581 -0.013 0.021 -0.021 -0.005 0.013 -0.010 + H -0.093 0.101 -0.100 0.033 -0.029 0.025 -0.001 0.001 0.000 + C 0.006 0.002 0.005 0.012 -0.003 -0.017 0.001 -0.001 0.007 + C 0.003 -0.001 -0.003 -0.106 0.085 0.017 -0.002 0.001 -0.008 + C -0.002 0.002 0.003 0.121 -0.120 -0.038 0.041 0.005 0.008 + C 0.000 -0.001 0.002 0.007 0.035 0.016 -0.117 0.026 -0.074 + O 0.000 0.000 -0.002 -0.001 0.001 0.013 0.008 -0.020 0.038 + H -0.016 -0.042 -0.022 -0.003 -0.022 -0.026 0.006 -0.001 0.007 + H -0.019 -0.026 0.011 0.096 -0.078 0.092 -0.022 0.014 -0.022 + H 0.010 0.014 0.011 0.366 -0.235 -0.044 -0.027 0.016 -0.011 + H -0.011 0.001 0.024 0.194 -0.234 0.002 0.003 -0.001 -0.017 + H 0.010 -0.002 -0.019 -0.379 0.349 0.080 0.065 -0.008 -0.011 + H -0.008 -0.012 -0.009 -0.352 0.298 0.100 -0.144 0.056 -0.016 + H -0.016 -0.004 -0.005 0.073 -0.005 0.004 0.768 0.096 0.230 + H 0.008 0.003 0.001 -0.342 0.009 -0.115 0.367 -0.058 0.208 + H 0.010 0.007 0.007 -0.059 -0.046 -0.043 -0.229 -0.174 -0.169 + TransDip -0.053 0.139 -0.141 0.002 -0.013 -0.005 -0.179 -0.063 -0.053 + + Mode: 34 35 36 + Frequency: 1455.61 1465.02 1476.97 + Force Cnst: 1.3716 1.3760 1.4165 + Red. Mass: 1.0987 1.0881 1.1021 + IR Active: YES YES YES + IR Intens: 3.800 8.728 3.047 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.009 0.005 -0.003 0.006 0.005 0.000 0.016 0.013 -0.003 + O -0.011 -0.004 -0.004 -0.008 -0.000 -0.008 -0.025 -0.005 -0.017 + H -0.023 0.082 -0.059 -0.006 0.028 -0.020 -0.022 0.115 -0.074 + H 0.101 -0.194 0.295 0.084 -0.157 0.255 0.285 -0.425 0.661 + C 0.051 -0.059 0.013 0.017 -0.025 -0.006 -0.048 0.050 -0.032 + C -0.019 0.011 0.031 -0.028 -0.014 -0.066 0.020 -0.015 0.008 + C 0.009 -0.009 0.002 -0.005 0.014 0.023 0.004 0.002 0.009 + C 0.003 0.003 -0.003 0.001 -0.004 0.000 -0.001 -0.001 0.003 + O 0.000 -0.000 0.000 -0.000 -0.000 -0.003 -0.000 -0.000 -0.001 + H -0.279 0.428 0.229 -0.097 0.238 0.123 0.336 -0.127 -0.065 + H -0.087 0.346 -0.388 -0.058 0.156 -0.198 0.044 -0.195 0.226 + H -0.184 -0.213 -0.203 0.397 0.300 0.328 -0.122 -0.018 -0.047 + H 0.037 0.130 -0.332 -0.083 -0.242 0.510 -0.015 0.070 -0.082 + H -0.040 0.025 0.045 0.033 0.056 -0.159 0.002 0.044 -0.084 + H 0.023 0.011 0.025 -0.080 -0.126 -0.102 -0.071 -0.049 -0.054 + H -0.029 0.004 -0.011 -0.021 0.002 -0.002 -0.002 0.004 0.006 + H -0.002 -0.003 0.001 0.047 0.006 0.015 0.003 0.016 -0.008 + H -0.005 0.001 -0.001 0.018 0.004 0.008 0.007 0.005 0.006 + TransDip -0.001 0.052 -0.035 0.065 0.011 0.068 0.038 -0.019 0.036 + + Mode: 37 38 39 + Frequency: 1490.81 1515.89 3015.92 + Force Cnst: 1.4301 1.4727 5.7147 + Red. Mass: 1.0921 1.0877 1.0664 + IR Active: YES YES YES + IR Intens: 8.565 2.432 42.204 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.004 0.002 -0.001 -0.000 -0.000 0.000 -0.000 0.000 -0.000 + O -0.006 -0.001 -0.003 0.000 -0.000 -0.000 0.000 -0.000 0.000 + H -0.013 0.040 -0.030 0.001 -0.001 0.001 0.000 0.000 -0.000 + H 0.060 -0.090 0.147 -0.003 0.006 -0.004 0.003 0.005 0.001 + C -0.003 0.001 -0.007 0.003 -0.000 -0.001 -0.002 0.001 0.001 + C -0.012 -0.001 -0.019 -0.005 0.007 0.002 -0.026 -0.017 -0.031 + C -0.034 -0.001 -0.075 0.004 -0.004 -0.005 0.005 -0.003 0.024 + C 0.002 0.001 -0.014 -0.005 -0.083 0.006 0.015 -0.042 -0.029 + O 0.002 0.001 0.010 -0.003 -0.008 -0.002 -0.001 -0.001 -0.000 + H 0.038 0.024 0.013 -0.009 0.002 -0.001 -0.002 -0.001 0.006 + H 0.002 -0.006 0.003 0.003 -0.003 0.001 0.009 -0.011 -0.019 + H 0.097 0.079 0.081 0.027 -0.029 -0.010 -0.076 -0.148 0.190 + H -0.022 -0.064 0.131 -0.002 0.004 0.005 0.395 0.355 0.184 + H -0.052 -0.287 0.603 0.019 -0.033 0.012 -0.133 -0.133 -0.055 + H 0.459 0.343 0.345 -0.033 0.045 0.019 0.079 0.168 -0.233 + H 0.066 0.016 0.014 -0.101 0.558 0.400 0.046 0.081 -0.139 + H -0.039 -0.042 -0.002 0.184 0.537 -0.426 -0.213 0.416 0.490 + H -0.062 -0.034 -0.042 0.006 -0.007 0.003 -0.001 0.000 -0.000 + TransDip 0.041 -0.009 0.084 -0.031 0.034 -0.020 0.034 -0.191 -0.076 + + Mode: 40 41 42 + Frequency: 3017.77 3028.60 3066.34 + Force Cnst: 5.7285 5.7720 6.0406 + Red. Mass: 1.0676 1.0681 1.0904 + IR Active: YES YES YES + IR Intens: 12.507 35.740 10.252 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 + O -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 + H -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.001 -0.000 0.000 + H 0.004 0.006 0.001 0.001 0.001 -0.000 -0.004 -0.004 0.000 + C -0.002 0.001 0.001 0.000 -0.001 -0.000 0.002 -0.006 0.007 + C -0.035 -0.026 -0.037 -0.006 -0.008 0.007 0.036 0.057 -0.048 + C 0.001 0.007 -0.017 0.002 0.024 -0.061 -0.016 -0.014 -0.011 + C -0.013 0.033 0.024 0.008 -0.029 -0.008 0.000 -0.004 0.000 + O 0.001 0.001 0.000 -0.001 -0.001 -0.000 0.000 -0.000 -0.000 + H -0.001 -0.002 0.007 0.003 0.002 -0.008 0.018 0.062 -0.112 + H 0.012 -0.016 -0.024 -0.003 0.005 0.009 -0.022 0.019 0.027 + H -0.081 -0.155 0.194 0.034 0.072 -0.101 -0.238 -0.499 0.691 + H 0.520 0.464 0.243 0.041 0.035 0.022 -0.215 -0.183 -0.119 + H 0.048 0.053 0.017 0.186 0.178 0.069 0.213 0.198 0.094 + H -0.063 -0.141 0.195 -0.216 -0.471 0.660 -0.015 -0.024 0.031 + H -0.033 -0.060 0.103 0.056 0.117 -0.181 0.009 0.016 -0.025 + H 0.173 -0.337 -0.393 -0.127 0.238 0.278 -0.012 0.021 0.026 + H 0.001 0.000 -0.000 -0.007 -0.003 0.003 -0.001 -0.000 0.001 + TransDip -0.018 0.104 -0.042 0.058 -0.055 -0.174 0.005 0.005 -0.102 + + Mode: 43 44 45 + Frequency: 3091.28 3093.10 3103.88 + Force Cnst: 6.1010 6.0120 6.2292 + Red. Mass: 1.0836 1.0665 1.0974 + IR Active: YES YES YES + IR Intens: 8.486 20.064 41.372 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 + O -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 + H 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 + H 0.004 0.006 -0.001 -0.000 0.008 -0.001 -0.002 -0.000 -0.000 + C -0.011 0.031 -0.010 -0.018 0.050 -0.014 -0.001 0.002 0.001 + C -0.006 -0.010 0.006 0.013 0.014 -0.008 0.007 0.009 -0.006 + C -0.044 -0.047 -0.006 0.024 0.026 0.001 0.029 0.033 -0.008 + C 0.011 0.008 -0.033 -0.007 -0.007 0.024 0.022 0.028 -0.069 + O 0.000 0.000 0.001 -0.000 -0.000 -0.001 -0.000 -0.001 0.001 + H -0.048 -0.188 0.359 -0.072 -0.288 0.553 -0.001 -0.010 0.018 + H 0.162 -0.182 -0.239 0.265 -0.302 -0.395 0.016 -0.020 -0.026 + H 0.032 0.068 -0.096 -0.050 -0.102 0.141 -0.036 -0.067 0.099 + H 0.057 0.053 0.031 -0.087 -0.077 -0.046 -0.049 -0.044 -0.027 + H 0.483 0.458 0.220 -0.252 -0.240 -0.115 -0.277 -0.257 -0.127 + H 0.046 0.109 -0.165 -0.032 -0.069 0.108 -0.062 -0.147 0.210 + H -0.086 -0.199 0.293 0.065 0.148 -0.219 -0.192 -0.457 0.674 + H -0.050 0.098 0.103 0.029 -0.059 -0.062 -0.067 0.132 0.139 + H 0.001 0.001 -0.006 -0.001 -0.001 0.005 -0.003 0.004 -0.014 + TransDip -0.057 -0.003 -0.074 -0.064 0.129 0.002 0.073 0.119 -0.152 + + Mode: 46 47 48 + Frequency: 3177.45 3799.85 3886.41 + Force Cnst: 6.6098 9.0893 9.4877 + Red. Mass: 1.1112 1.0684 1.0661 + IR Active: YES YES YES + IR Intens: 15.235 45.999 24.474 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.000 -0.000 0.000 -0.044 0.013 0.044 -0.000 0.000 0.000 + O 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 + H -0.001 -0.001 0.000 0.692 -0.212 -0.687 0.001 -0.000 -0.001 + H 0.003 -0.001 -0.012 0.005 0.008 0.001 -0.000 -0.000 -0.000 + C 0.035 -0.009 -0.090 -0.000 -0.000 -0.000 0.000 -0.000 0.000 + C 0.001 0.003 -0.005 0.000 0.000 0.000 -0.000 0.000 -0.000 + C 0.000 0.001 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 + C -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.001 -0.003 + O 0.000 0.000 0.000 -0.000 -0.000 0.000 0.022 0.033 -0.048 + H -0.074 -0.315 0.563 0.001 0.001 0.000 0.000 0.000 -0.000 + H -0.349 0.420 0.516 0.000 0.001 0.001 -0.000 0.000 0.000 + H -0.015 -0.037 0.050 -0.001 -0.001 0.000 -0.000 -0.000 0.000 + H 0.001 0.001 0.000 0.000 -0.001 -0.000 0.001 0.000 -0.000 + H -0.002 -0.002 -0.001 0.000 -0.000 -0.000 -0.002 0.000 -0.000 + H -0.004 -0.003 0.008 -0.000 -0.000 -0.000 0.003 0.001 -0.002 + H -0.000 -0.002 0.003 -0.000 -0.000 0.000 -0.003 -0.006 0.012 + H -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.003 -0.001 0.001 + H -0.000 0.000 -0.000 0.000 0.000 -0.001 -0.333 -0.521 0.783 + TransDip 0.053 -0.021 -0.111 0.175 0.054 -0.117 -0.109 -0.083 0.080 + + STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM + + This Molecule has 1 Imaginary Frequencies + Zero point vibrational energy: 93.230 kcal/mol + + Atom 1 Element O Has Mass 15.99491 + Atom 2 Element O Has Mass 15.99491 + Atom 3 Element H Has Mass 1.00783 + Atom 4 Element H Has Mass 1.00783 + Atom 5 Element C Has Mass 12.00000 + Atom 6 Element C Has Mass 12.00000 + Atom 7 Element C Has Mass 12.00000 + Atom 8 Element C Has Mass 12.00000 + Atom 9 Element O Has Mass 15.99491 + Atom 10 Element H Has Mass 1.00783 + Atom 11 Element H Has Mass 1.00783 + Atom 12 Element H Has Mass 1.00783 + Atom 13 Element H Has Mass 1.00783 + Atom 14 Element H Has Mass 1.00783 + Atom 15 Element H Has Mass 1.00783 + Atom 16 Element H Has Mass 1.00783 + Atom 17 Element H Has Mass 1.00783 + Atom 18 Element H Has Mass 1.00783 + Molecular Mass: 107.070860 amu + Principal axes and moments of inertia in amu*Bohr^2: + 1 2 3 + Eigenvalues -- 405.83938 1759.90940 1977.63915 + X 0.99977 0.01581 -0.01455 + Y 0.01583 -0.99987 0.00116 + Z 0.01453 0.00139 0.99989 + Rotational Symmetry Number is 1 + The Molecule is an Asymmetric Top + Translational Enthalpy: 0.889 kcal/mol + Rotational Enthalpy: 0.889 kcal/mol + Vibrational Enthalpy: 97.599 kcal/mol + gas constant (RT): 0.592 kcal/mol + Translational Entropy: 39.922 cal/mol.K + Rotational Entropy: 28.737 cal/mol.K + Vibrational Entropy: 29.519 cal/mol.K + + Total Enthalpy: 99.969 kcal/mol + Total Entropy: 98.178 cal/mol.K + + Quasi-RRHO corrections using alpha = 4, and omega = 100 cm^-1 + QRRHO-Vib. Enthalpy: 96.636 kcal/mol + QRRHO-Vib. Entropy: 26.246 cal/mol.K + QRRHO-Total Enthalpy: 99.006 kcal/mol + QRRHO-Total Entropy: 94.904 cal/mol.K + Total job time: 4685.66s(wall), 33967.15s(cpu) + Tue Feb 13 18:16:21 2024 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + + +Running Job 2 of 2 input.in +qchem input.in_1884132.1 /gtmp/calvin.p/qchem/141885.zeus-master/scratch/qchem1884132/ 1 +/usr/local/qchem/exe/qcprog.exe_s input.in_1884132.1 /gtmp/calvin.p/qchem/141885.zeus-master/scratch/qchem1884132/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 6.1, Q-Chem, Inc., Pleasanton, CA (2022) + + License issued to: SRG Alon Grinberg Dana, Technion + + E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, + N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, + A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, + I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, + S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, + M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, + A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, + K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, + H. Burton, A. Carreras, K. Carter-Fenk, Mathew Chow, Romit Chakraborty, + Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, + V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, + M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, + Qingguo Feng, T. Friedhoff, Thomas Froitzheim, B. Ganoe, J. Gayvert, + Qinghui Ge, G. Gidofalvi, M. Gimferrer, M. Goldey, Montgomery Gray, + J. Gomes, C. Gonzalez-Espinoza, S. Gulania, A. Gunina, J. A. Gyamfi, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, + M. Hernandez Vera, M. Hodecker, Z. C. Holden, S. Houck, Xunkun Huang, + Kerwin Hui, B. C. Huynh, K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, + Hanjie Jiang, Subrata Jana, B. Kaduk, S. Kaehler, R. Kang, + K. Khistyaev, Jaehoon Kim, Yongbin Kim, P. Klunzinger, Z. Koczor-Benda, + Joong Hoon Koh, D. Kosenkov, Saikiran Kotaru, L. Koulias, T. Kowalczyk, + C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, + D. Lefrancois, S. Lehtola, Rain Li, Shaozhi Li, Yi-Pei Li, + Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, + Kuan-Yu Liu, Xiao Liu, M. Loipersberger, A. Luenser, C. Malbon, + A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, + A. V. Marenich, T. Markovich, S. Mason, F. Matz, S. A. Maurer, + P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, + P. Morgante, Mohammad Mostafanejad, J. W. Mullinax, K. J. Oosterbaan, + G. Paran, V. Parravicini, Alexander C. Paul, Suranjan K. Paul, + F. Pavosevic, Zheng Pei, S. Prager, E. I. Proynov, E. Ramos, B. Rana, + A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, + M. Scheurer, M. Schneider, P. E. Schneider, Tim K. Schramm, N. Sergueev, + S. M. Sharada, M. Sharma, Hengyuan Shen, W. Skomorowski, D. W. Small, + C. J. Stein, Alistair J. Sterling, Yingli Su, Yu-Chuan Su, + E. J. Sundstrom, J. Talbot, Zhen Tao, J. Thirman, Hung-Yi Tsai, + T. Tsuchimochi, N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, + J. Wenzel, Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, + S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang, + Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, + N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, + Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III, + R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, + W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, + W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, + Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall, + C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, + J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao, + L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, + A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang, + T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, + S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, + K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, + G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, + L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, + J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, + A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, + C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, + W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, + Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, + L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, + D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, + T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, + J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, + M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, + A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, + V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, + C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao + + Please cite Q-Chem as follows: + "Software for the frontiers of quantum chemistry: + An overview of developments in the Q-Chem 5 package" + J. Chem. Phys. 155, 084801 (2021) + https://doi.org/10.1063/5.0055522 (open access) + + Q-Chem 6.1.0 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). + http://arma.sourceforge.net/ + + Q-Chem begins on Tue Feb 13 18:16:21 2024 + + Host: +0 + + Scratch files written to /gtmp/calvin.p/qchem/141885.zeus-master/scratch/qchem1884132// + Jul923 |scratch|qcdevops|jenkins|workspace|build_RNUM DZOC + Processing $rem in /usr/local/qchem/config/preferences: + Processing $rem in /home/calvin.p/.qchemrc: + + Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$molecule +read +$end +$rem +JOBTYPE rpath +BASIS def2-tzvp +METHOD wb97xd +RPATH_DIRECTION -1 +RPATH_MAX_CYCLES 20 +RPATH_MAX_STEPSIZE 150 +RPATH_TOL_DISPLACEMENT 5000 +RPATH_PRINT 2 +SCF_GUESS read +$end + + + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3854380023 -1.1518176397 0.4435466389 + 2 O -2.6444461721 -0.2014051514 -0.5374958459 + 3 H -3.0476594305 -0.9565716542 1.1163861757 + 4 H -1.8922768568 0.6667394922 -0.3164333632 + 5 C -0.9503614480 1.5856949874 0.0046802619 + 6 C 0.2231743778 0.7864349855 0.4800154416 + 7 C 0.8275839103 -0.1056340454 -0.5976859742 + 8 C 2.0480311106 -0.8741944775 -0.1188447429 + 9 O 3.1103891743 -0.0345005320 0.2954502105 + 10 H -0.8258000802 2.1044624847 -0.9450675512 + 11 H -1.4571205358 2.1896529610 0.7543799559 + 12 H -0.0747185382 0.1702884296 1.3342336202 + 13 H 0.9936946928 1.4707029099 0.8575720410 + 14 H 0.0762911692 -0.8206693226 -0.9430225659 + 15 H 1.1028420107 0.5032183107 -1.4676672840 + 16 H 1.7897430557 -1.4749856180 0.7555518730 + 17 H 2.3817268444 -1.5654451855 -0.9017703640 + 18 H 3.4186699648 0.4605850774 -0.4651604839 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.93968297 hartrees + There are 30 alpha and 29 beta electrons + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + + Total QAlloc Memory Limit 8000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + Starting direction for rxn path = -1 + A cutoff of 1.0D-12 yielded 6485 shell pairs + There are 35283 function pairs ( 44433 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000108 hartrees + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + using 16 threads for integral computing + ------------------------------------------------------- + OpenMP Integral computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5720583804 3.66e-09 + 2 -384.5720583804 2.40e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 101.15s wall 7.00s + = 0.758688272 + SCF energy in the final basis set = -384.5720583804 + Total energy in the final basis set = -384.5720583804 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3146 -19.3075 -19.2467 -10.3255 -10.3037 -10.2870 -10.2801 -1.2410 + -1.1253 -0.9741 -0.9063 -0.8289 -0.7377 -0.6893 -0.6333 -0.5955 + -0.5907 -0.5531 -0.5456 -0.5318 -0.5232 -0.4934 -0.4629 -0.4451 + -0.4313 -0.4134 -0.4032 -0.3783 -0.3612 -0.3154 + -- Virtual -- + 0.1000 0.1090 0.1261 0.1493 0.1505 0.1610 0.1804 0.1958 + 0.1984 0.2046 0.2100 0.2193 0.2469 0.2692 0.2836 0.2949 + 0.3122 0.3163 0.3305 0.3499 0.3822 0.3898 0.4157 0.4336 + 0.4429 0.4551 0.4624 0.4736 0.4777 0.4906 0.4985 0.5028 + 0.5162 0.5195 0.5263 0.5377 0.5449 0.5539 0.5622 0.5806 + 0.5888 0.5994 0.6260 0.6446 0.6526 0.6628 0.6740 0.6935 + 0.7184 0.7385 0.7527 0.7722 0.7919 0.8427 0.8691 0.8945 + 0.9005 0.9150 0.9455 0.9510 0.9668 0.9772 1.0467 1.0610 + 1.0869 1.1078 1.1596 1.2014 1.2205 1.2255 1.2457 1.2605 + 1.2742 1.2876 1.2937 1.3216 1.3705 1.4195 1.4497 1.4760 + 1.5385 1.5549 1.5819 1.6225 1.6379 1.6535 1.6613 1.6696 + 1.6837 1.6903 1.7201 1.7317 1.7397 1.7647 1.8078 1.8281 + 1.8431 1.8470 1.8837 1.8916 1.9180 1.9331 1.9504 1.9646 + 1.9908 2.0108 2.0407 2.0595 2.0703 2.1192 2.1287 2.1534 + 2.1764 2.1856 2.2234 2.2484 2.2876 2.3214 2.3340 2.3385 + 2.3721 2.3817 2.3945 2.4100 2.4173 2.4728 2.4972 2.5092 + 2.5386 2.5461 2.5617 2.5744 2.6111 2.6323 2.6456 2.6707 + 2.6880 2.7001 2.7178 2.7354 2.7454 2.7601 2.7719 2.7818 + 2.7924 2.8112 2.8232 2.8454 2.8788 2.9007 2.9161 2.9500 + 2.9834 3.0109 3.0139 3.0773 3.1244 3.1385 3.1426 3.1646 + 3.1720 3.2138 3.2306 3.2426 3.2880 3.2990 3.3202 3.3330 + 3.3707 3.3849 3.4096 3.4313 3.4552 3.4900 3.5181 3.5228 + 3.5499 3.5955 3.5978 3.6227 3.6643 3.6936 3.7821 3.8070 + 3.8251 3.8339 3.9399 3.9470 3.9678 3.9857 4.0402 4.0658 + 4.1043 4.1409 4.2019 4.2337 4.2418 4.3089 4.3666 4.4472 + 4.5283 4.5861 4.6218 4.6405 4.6733 4.7428 4.7808 4.8171 + 4.8472 4.8818 4.9173 4.9485 4.9583 5.1123 5.1360 5.3457 + 5.3536 5.4285 5.4371 5.5464 5.5617 5.5640 5.8375 5.8754 + 5.9731 6.0068 6.0271 6.1757 6.2253 6.3679 6.3912 6.4293 + 6.4540 6.4610 6.5122 6.5480 6.7781 6.8292 6.8498 6.8751 + 7.0617 7.1343 7.1949 7.2360 7.3414 8.2848 22.3901 22.5114 + 22.5848 22.6136 43.5187 43.8715 43.9116 + + Beta MOs + -- Occupied -- +-19.3131 -19.2964 -19.2467 -10.3256 -10.2959 -10.2872 -10.2800 -1.2273 + -1.1252 -0.9531 -0.8999 -0.8190 -0.7282 -0.6831 -0.6211 -0.5899 + -0.5774 -0.5443 -0.5410 -0.5253 -0.5090 -0.4850 -0.4571 -0.4415 + -0.4256 -0.4073 -0.3768 -0.3650 -0.3596 + -- Virtual -- + -0.0454 0.1012 0.1097 0.1297 0.1508 0.1516 0.1654 0.1841 + 0.1974 0.1994 0.2051 0.2104 0.2204 0.2473 0.2718 0.2866 + 0.2998 0.3128 0.3196 0.3339 0.3583 0.3836 0.3925 0.4170 + 0.4360 0.4438 0.4590 0.4636 0.4744 0.4832 0.4972 0.5017 + 0.5078 0.5192 0.5276 0.5295 0.5389 0.5506 0.5583 0.5643 + 0.5830 0.5924 0.6009 0.6282 0.6464 0.6538 0.6644 0.6767 + 0.6944 0.7191 0.7420 0.7557 0.7773 0.7969 0.8439 0.8748 + 0.8959 0.9030 0.9171 0.9503 0.9554 0.9715 0.9801 1.0480 + 1.0632 1.0951 1.1099 1.1629 1.2037 1.2241 1.2275 1.2516 + 1.2644 1.2773 1.2893 1.2971 1.3280 1.3720 1.4226 1.4553 + 1.4763 1.5394 1.5569 1.5893 1.6261 1.6402 1.6593 1.6636 + 1.6725 1.6880 1.6928 1.7247 1.7396 1.7423 1.7758 1.8105 + 1.8345 1.8451 1.8494 1.8855 1.8967 1.9222 1.9350 1.9536 + 1.9689 1.9926 2.0126 2.0431 2.0652 2.0725 2.1233 2.1345 + 2.1566 2.1827 2.1886 2.2287 2.2532 2.2957 2.3234 2.3389 + 2.3409 2.3750 2.3836 2.4031 2.4143 2.4200 2.4776 2.4995 + 2.5111 2.5404 2.5507 2.5638 2.5782 2.6141 2.6361 2.6477 + 2.6723 2.6926 2.7059 2.7243 2.7391 2.7476 2.7650 2.7741 + 2.7846 2.7976 2.8133 2.8264 2.8498 2.8812 2.9082 2.9255 + 2.9513 2.9895 3.0137 3.0187 3.0837 3.1357 3.1427 3.1563 + 3.1729 3.1808 3.2201 3.2333 3.2480 3.2946 3.3035 3.3263 + 3.3371 3.3742 3.3910 3.4135 3.4348 3.4609 3.4968 3.5258 + 3.5295 3.5561 3.6003 3.6051 3.6274 3.6678 3.6986 3.7892 + 3.8113 3.8294 3.8374 3.9452 3.9587 3.9708 3.9877 4.0441 + 4.0755 4.1081 4.1519 4.2072 4.2385 4.2480 4.3173 4.3714 + 4.4499 4.5357 4.5908 4.6249 4.6421 4.6761 4.7435 4.7838 + 4.8229 4.8544 4.8890 4.9266 4.9521 4.9630 5.1196 5.1465 + 5.3499 5.3703 5.4366 5.4398 5.5588 5.5624 5.5741 5.8376 + 5.8755 5.9870 6.0068 6.0363 6.1984 6.2396 6.3871 6.3919 + 6.4521 6.4624 6.4707 6.5333 6.5482 6.7783 6.8505 6.8606 + 6.8753 7.0618 7.1524 7.2068 7.2361 7.3523 8.2911 22.4002 + 22.5135 22.5848 22.6138 43.5227 43.8716 43.9203 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.304293 0.053291 + 2 O -0.280871 0.370070 + 3 H 0.334764 -0.001465 + 4 H 0.281823 -0.031272 + 5 C -0.384835 0.592281 + 6 C -0.147410 -0.027387 + 7 C -0.262864 0.007895 + 8 C 0.010812 -0.001027 + 9 O -0.475953 0.001111 + 10 H 0.136950 -0.006858 + 11 H 0.146567 -0.008695 + 12 H 0.101851 0.009389 + 13 H 0.120077 0.042687 + 14 H 0.130696 0.000231 + 15 H 0.090392 -0.000454 + 16 H 0.094738 0.000053 + 17 H 0.099906 0.000123 + 18 H 0.307648 0.000026 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.1505 Y 1.3973 Z 0.2390 + Tot 1.4256 + Quadrupole Moments (Debye-Ang) + XX -46.9955 XY 0.0144 YY -43.2029 + XZ -11.7506 YZ -1.9256 ZZ -42.3569 + Octopole Moments (Debye-Ang^2) + XXX -23.5927 XXY 3.7829 XYY 0.3565 + YYY -2.1073 XXZ 1.4786 XYZ 2.4014 + YYZ 0.8692 XZZ -7.1561 YZZ -2.7945 + ZZZ 4.3219 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1095.7549 XXXY 64.8699 XXYY -222.3303 + XYYY 6.9234 YYYY -293.1092 XXXZ -133.4944 + XXYZ -19.9837 XYYZ -5.0344 YYYZ -3.1024 + XXZZ -183.8593 XYZZ 8.5489 YYZZ -62.0485 + XZZZ -13.5295 YZZZ -8.2043 ZZZZ -120.2408 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000011 0.0000044 -0.0000034 0.0000007 -0.0000041 -0.0000082 + 2 -0.0000033 -0.0000106 -0.0000034 -0.0000063 -0.0000020 0.0000012 + 3 -0.0000066 -0.0000140 -0.0000128 -0.0000147 -0.0000137 -0.0000024 + 7 8 9 10 11 12 + 1 0.0000079 0.0000022 -0.0000011 -0.0000001 -0.0000092 -0.0000082 + 2 0.0000022 0.0000056 0.0000104 -0.0000075 -0.0000019 0.0000038 + 3 0.0000064 0.0000148 0.0000165 -0.0000136 -0.0000170 -0.0000024 + 13 14 15 16 17 18 + 1 -0.0000081 0.0000085 0.0000057 0.0000016 0.0000092 0.0000012 + 2 0.0000062 -0.0000050 -0.0000040 0.0000075 0.0000009 0.0000063 + 3 0.0000002 0.0000021 0.0000037 0.0000159 0.0000205 0.0000168 + Max gradient component = 2.054E-05 + RMS gradient = 8.573E-06 + Gradient time: CPU 150.63 s wall 9.64 s + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 1 E= -384.572058 |G|= 0.000063 S_lin= 0.0000 S_tot= 0.0000 + ------------------------------------------------------------------------ + IRC -- neg. force constant = -0.228359781287218 + IRC -- max trans/rot const = 6.125861433364770E-005 + First IRC step, with rxn. path sign = -1 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3798045368 -1.1505153343 0.4482698274 + 2 O -2.6301037536 -0.1744396608 -0.5378528525 + 3 H -3.0483581720 -0.9563648508 1.1140219555 + 4 H -1.9328499820 0.6179972293 -0.3259306513 + 5 C -0.9260021231 1.6076872736 0.0130766922 + 6 C 0.2242545917 0.7856265233 0.4802687185 + 7 C 0.8275742508 -0.1058778890 -0.5984398325 + 8 C 2.0480357149 -0.8741655464 -0.1187445086 + 9 O 3.1100223612 -0.0341289865 0.2955005452 + 10 H -0.8273122061 2.1036118255 -0.9489395639 + 11 H -1.4604886255 2.1895924345 0.7567737085 + 12 H -0.0756766420 0.1709334323 1.3342172407 + 13 H 0.9958994352 1.4698393842 0.8585757971 + 14 H 0.0760617721 -0.8206846198 -0.9428392481 + 15 H 1.1029545834 0.5032966040 -1.4678675844 + 16 H 1.7896625613 -1.4749940301 0.7555017014 + 17 H 2.3815699391 -1.5653220783 -0.9017155098 + 18 H 3.4188860783 0.4604643012 -0.4652083919 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.96913421 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000108 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6484 shell pairs + There are 35288 function pairs ( 44441 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5656665533 3.09e-04 + 2 -384.5717521929 1.64e-04 + 3 -384.5728273117 1.25e-04 + 4 -384.5736519101 4.37e-05 + 5 -384.5738625265 2.83e-05 + 6 -384.5739579467 6.53e-06 + 7 -384.5739660786 2.36e-06 + 8 -384.5739667933 9.45e-07 + 9 -384.5739668869 3.34e-07 + 10 -384.5739669076 1.82e-07 + 11 -384.5739669121 1.06e-07 + 12 -384.5739669137 3.62e-08 + 13 -384.5739669139 1.35e-08 + 14 -384.5739669139 5.03e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 672.88s wall 42.00s + = 0.756963712 + SCF energy in the final basis set = -384.5739669139 + Total energy in the final basis set = -384.5739669139 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3040 -19.2958 -19.2482 -10.3270 -10.3094 -10.2905 -10.2823 -1.2259 + -1.1267 -0.9782 -0.9102 -0.8319 -0.7397 -0.6915 -0.6311 -0.5930 + -0.5890 -0.5537 -0.5492 -0.5329 -0.5146 -0.4957 -0.4680 -0.4486 + -0.4330 -0.4112 -0.3983 -0.3741 -0.3630 -0.3090 + -- Virtual -- + 0.1002 0.1082 0.1231 0.1468 0.1491 0.1602 0.1776 0.1936 + 0.1966 0.2024 0.2096 0.2191 0.2452 0.2685 0.2837 0.2970 + 0.3105 0.3150 0.3279 0.3458 0.3819 0.3887 0.4172 0.4336 + 0.4417 0.4547 0.4622 0.4761 0.4769 0.4887 0.4973 0.5013 + 0.5136 0.5185 0.5257 0.5367 0.5451 0.5554 0.5634 0.5828 + 0.5881 0.5982 0.6260 0.6443 0.6527 0.6647 0.6762 0.6936 + 0.7176 0.7406 0.7566 0.7723 0.7889 0.8443 0.8656 0.8941 + 0.8979 0.9140 0.9430 0.9481 0.9661 0.9765 1.0439 1.0569 + 1.0893 1.1052 1.1566 1.1987 1.2160 1.2233 1.2447 1.2634 + 1.2742 1.2864 1.2938 1.3206 1.3699 1.4237 1.4444 1.4749 + 1.5363 1.5543 1.5766 1.6193 1.6351 1.6509 1.6605 1.6675 + 1.6846 1.6921 1.7169 1.7294 1.7394 1.7652 1.8057 1.8255 + 1.8453 1.8471 1.8774 1.8869 1.9219 1.9332 1.9471 1.9655 + 1.9916 2.0082 2.0406 2.0598 2.0699 2.1139 2.1243 2.1534 + 2.1771 2.1828 2.2275 2.2386 2.2826 2.3159 2.3290 2.3394 + 2.3652 2.3792 2.3956 2.4104 2.4149 2.4595 2.4919 2.5076 + 2.5365 2.5427 2.5582 2.5728 2.6080 2.6287 2.6393 2.6577 + 2.6900 2.7009 2.7220 2.7334 2.7448 2.7620 2.7706 2.7790 + 2.7896 2.8143 2.8260 2.8463 2.8757 2.9073 2.9232 2.9463 + 2.9849 3.0021 3.0136 3.0716 3.1088 3.1349 3.1418 3.1631 + 3.1751 3.2140 3.2288 3.2430 3.2701 3.2973 3.3175 3.3379 + 3.3649 3.3786 3.4058 3.4218 3.4469 3.4907 3.5141 3.5264 + 3.5460 3.5938 3.6002 3.6254 3.6587 3.6959 3.7722 3.8057 + 3.8286 3.8362 3.9391 3.9432 3.9642 3.9840 4.0390 4.0670 + 4.1031 4.1467 4.1957 4.2192 4.2299 4.2990 4.3613 4.4435 + 4.5449 4.5828 4.6235 4.6405 4.6729 4.7421 4.7884 4.8221 + 4.8620 4.9006 4.9443 4.9502 4.9605 5.1087 5.1769 5.3485 + 5.3801 5.4354 5.4641 5.5515 5.5609 5.5636 5.8364 5.8742 + 5.9714 6.0053 6.0181 6.2040 6.2990 6.3867 6.3909 6.4399 + 6.4526 6.4576 6.5286 6.5467 6.7769 6.8417 6.8566 6.8738 + 7.0604 7.1307 7.2005 7.2347 7.3361 8.2184 22.3811 22.5099 + 22.5846 22.6177 43.5192 43.8705 43.9164 + + Beta MOs + -- Occupied -- +-19.3034 -19.2884 -19.2481 -10.3270 -10.3000 -10.2907 -10.2822 -1.2169 + -1.1266 -0.9642 -0.9025 -0.8201 -0.7282 -0.6841 -0.6193 -0.5919 + -0.5770 -0.5473 -0.5431 -0.5275 -0.5050 -0.4877 -0.4611 -0.4449 + -0.4278 -0.4087 -0.3772 -0.3650 -0.3617 + -- Virtual -- + -0.0329 0.1011 0.1090 0.1268 0.1488 0.1498 0.1632 0.1809 + 0.1953 0.1974 0.2028 0.2099 0.2204 0.2455 0.2706 0.2865 + 0.3019 0.3113 0.3191 0.3330 0.3556 0.3833 0.3918 0.4189 + 0.4366 0.4430 0.4590 0.4629 0.4765 0.4823 0.4958 0.5015 + 0.5055 0.5182 0.5264 0.5287 0.5380 0.5515 0.5593 0.5659 + 0.5855 0.5920 0.6000 0.6274 0.6460 0.6539 0.6664 0.6787 + 0.6947 0.7183 0.7434 0.7594 0.7795 0.7952 0.8453 0.8729 + 0.8957 0.8999 0.9164 0.9479 0.9529 0.9713 0.9801 1.0455 + 1.0594 1.1001 1.1076 1.1609 1.2011 1.2193 1.2256 1.2515 + 1.2672 1.2784 1.2883 1.2973 1.3254 1.3717 1.4265 1.4486 + 1.4752 1.5376 1.5566 1.5857 1.6237 1.6381 1.6582 1.6633 + 1.6716 1.6882 1.6969 1.7252 1.7368 1.7423 1.7748 1.8082 + 1.8299 1.8486 1.8501 1.8791 1.8916 1.9254 1.9359 1.9510 + 1.9699 1.9935 2.0107 2.0437 2.0650 2.0727 2.1176 2.1293 + 2.1570 2.1808 2.1884 2.2329 2.2424 2.2910 2.3187 2.3317 + 2.3434 2.3693 2.3806 2.4021 2.4153 2.4172 2.4656 2.4944 + 2.5097 2.5387 2.5474 2.5606 2.5762 2.6108 2.6325 2.6413 + 2.6603 2.6969 2.7062 2.7259 2.7388 2.7471 2.7666 2.7727 + 2.7821 2.7951 2.8156 2.8299 2.8516 2.8793 2.9146 2.9345 + 2.9482 2.9899 3.0086 3.0183 3.0790 3.1198 3.1425 3.1539 + 3.1714 3.1852 3.2202 3.2316 3.2507 3.2825 3.3011 3.3241 + 3.3439 3.3704 3.3846 3.4104 3.4280 3.4535 3.4980 3.5194 + 3.5384 3.5534 3.5983 3.6100 3.6312 3.6637 3.7017 3.7805 + 3.8113 3.8321 3.8400 3.9452 3.9597 3.9680 3.9872 4.0448 + 4.0766 4.1083 4.1600 4.2028 4.2233 4.2363 4.3083 4.3671 + 4.4463 4.5535 4.5888 4.6270 4.6427 4.6765 4.7431 4.7925 + 4.8290 4.8660 4.9057 4.9476 4.9538 4.9643 5.1151 5.1848 + 5.3487 5.3892 5.4356 5.4727 5.5597 5.5619 5.5709 5.8365 + 5.8744 5.9763 6.0054 6.0252 6.2097 6.3205 6.3894 6.3994 + 6.4506 6.4615 6.4647 6.5426 6.5469 6.7770 6.8481 6.8683 + 6.8740 7.0606 7.1397 7.2104 7.2348 7.3445 8.2223 22.3939 + 22.5123 22.5846 22.6182 43.5214 43.8706 43.9221 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.325607 0.020917 + 2 O -0.313132 0.230548 + 3 H 0.332343 -0.000537 + 4 H 0.315227 -0.017503 + 5 C -0.398754 0.748359 + 6 C -0.145021 -0.035845 + 7 C -0.265063 0.010740 + 8 C 0.008809 -0.001267 + 9 O -0.475701 0.001381 + 10 H 0.147620 -0.009837 + 11 H 0.156085 -0.011922 + 12 H 0.108868 0.012251 + 13 H 0.122848 0.052827 + 14 H 0.134597 0.000205 + 15 H 0.091573 -0.000584 + 16 H 0.096214 0.000047 + 17 H 0.101231 0.000182 + 18 H 0.307863 0.000038 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1652 Y 1.7005 Z 0.2386 + Tot 1.7251 + Quadrupole Moments (Debye-Ang) + XX -47.8911 XY -0.6496 YY -43.0265 + XZ -11.8021 YZ -1.9040 ZZ -42.3597 + Octopole Moments (Debye-Ang^2) + XXX -20.4474 XXY 4.9565 XYY 0.2342 + YYY -2.0162 XXZ 1.7666 XYZ 2.3952 + YYZ 0.7221 XZZ -6.8977 YZZ -2.7272 + ZZZ 4.1488 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1102.1237 XXXY 61.8127 XXYY -222.0493 + XYYY 5.8725 YYYY -293.8599 XXXZ -134.6926 + XXYZ -19.7959 XYYZ -4.8327 YYYZ -3.0510 + XXZZ -184.4453 XYZZ 8.2557 YYZZ -61.9422 + XZZZ -13.3201 YZZZ -8.1167 ZZZZ -120.3297 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0019792 0.0010605 0.0004838 0.0097717 -0.0091846 -0.0010565 + 2 -0.0024991 -0.0007567 -0.0002240 0.0125271 -0.0096032 -0.0001867 + 3 0.0003778 0.0003679 0.0007931 0.0015662 -0.0029176 -0.0003889 + 7 8 9 10 11 12 + 1 0.0000387 0.0000025 0.0001066 0.0004047 0.0010030 0.0003390 + 2 0.0000359 -0.0000188 -0.0000712 0.0002555 -0.0000005 -0.0001968 + 3 0.0001412 0.0000300 0.0000131 0.0011302 -0.0008185 -0.0000126 + 13 14 15 16 17 18 + 1 -0.0010468 0.0000721 -0.0000240 0.0000309 0.0000336 -0.0000560 + 2 0.0006772 0.0000651 -0.0000361 0.0000097 -0.0000212 0.0000437 + 3 -0.0004269 0.0000048 0.0000893 0.0000160 0.0000071 0.0000277 + Max gradient component = 1.253E-02 + RMS gradient = 2.917E-03 + Gradient time: CPU 153.89 s wall 9.88 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.572058 |G| = 0.000063 G.D1 = -0.000000 + IRC --- Point 2 E = -384.573967 |G| = 0.021435 G.D1 = -0.019114 + IRC --- Angle(G1/G2) = 26.91 Deg. Curvature = -0.1274 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.069799 + IRC --- chosen bisector length : B_len = 0.034899 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3789566950 -1.1465391630 0.4452087104 + 2 O -2.6392386336 -0.1865213626 -0.5383555674 + 3 H -3.0489045823 -0.9560535748 1.1137356684 + 4 H -1.9306565327 0.6191735464 -0.3240819667 + 5 C -0.9211757106 1.6144721784 0.0142805999 + 6 C 0.2256706451 0.7863764485 0.4808621582 + 7 C 0.8275074843 -0.1058224967 -0.5983243989 + 8 C 2.0480288145 -0.8741452672 -0.1188501718 + 9 O 3.1100083911 -0.0341828695 0.2954510589 + 10 H -0.8273054657 2.1035641417 -0.9490962760 + 11 H -1.4606616541 2.1896236902 0.7570923190 + 12 H -0.0758253118 0.1709752579 1.3342487567 + 13 H 0.9967352520 1.4690172576 0.8588644377 + 14 H 0.0760430153 -0.8207975921 -0.9429398151 + 15 H 1.1029427569 0.5033242793 -1.4679328131 + 16 H 1.7896455095 -1.4750077911 0.7554971127 + 17 H 2.3815861779 -1.5653443668 -0.9017560051 + 18 H 3.4188817861 0.4604436957 -0.4652357643 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.91690811 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000108 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6483 shell pairs + There are 35281 function pairs ( 44431 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5736552976 6.89e-05 + 2 -384.5738616905 2.04e-05 + 3 -384.5738731014 2.10e-05 + 4 -384.5738867752 4.74e-06 + 5 -384.5738885410 2.65e-06 + 6 -384.5738891149 9.29e-07 + 7 -384.5738893046 3.92e-07 + 8 -384.5738893341 9.10e-08 + 9 -384.5738893357 3.90e-08 + 10 -384.5738893358 1.63e-08 + 11 -384.5738893359 7.50e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 523.60s wall 33.00s + = 0.757329566 + SCF energy in the final basis set = -384.5738893359 + Total energy in the final basis set = -384.5738893359 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3038 -19.2959 -19.2482 -10.3270 -10.3094 -10.2904 -10.2824 -1.2300 + -1.1267 -0.9733 -0.9101 -0.8319 -0.7396 -0.6915 -0.6306 -0.5930 + -0.5898 -0.5540 -0.5493 -0.5332 -0.5163 -0.4960 -0.4680 -0.4488 + -0.4331 -0.4111 -0.3977 -0.3721 -0.3630 -0.3084 + -- Virtual -- + 0.1010 0.1089 0.1245 0.1487 0.1493 0.1618 0.1786 0.1939 + 0.1966 0.2024 0.2095 0.2190 0.2451 0.2675 0.2837 0.2958 + 0.3104 0.3146 0.3280 0.3463 0.3819 0.3884 0.4172 0.4338 + 0.4417 0.4536 0.4623 0.4748 0.4757 0.4875 0.4975 0.5012 + 0.5136 0.5175 0.5255 0.5368 0.5441 0.5553 0.5635 0.5826 + 0.5888 0.5981 0.6254 0.6443 0.6527 0.6642 0.6759 0.6938 + 0.7178 0.7400 0.7572 0.7712 0.7887 0.8449 0.8652 0.8945 + 0.8978 0.9141 0.9419 0.9480 0.9663 0.9767 1.0439 1.0563 + 1.0899 1.1045 1.1568 1.1987 1.2154 1.2221 1.2454 1.2634 + 1.2739 1.2862 1.2938 1.3200 1.3701 1.4242 1.4442 1.4748 + 1.5361 1.5546 1.5757 1.6188 1.6346 1.6490 1.6605 1.6673 + 1.6830 1.6915 1.7152 1.7301 1.7398 1.7652 1.8051 1.8268 + 1.8448 1.8483 1.8838 1.8892 1.9215 1.9329 1.9466 1.9671 + 1.9916 2.0075 2.0404 2.0591 2.0694 2.1133 2.1265 2.1519 + 2.1773 2.1846 2.2279 2.2378 2.2807 2.3179 2.3310 2.3394 + 2.3639 2.3789 2.3970 2.4109 2.4153 2.4617 2.4903 2.5068 + 2.5365 2.5423 2.5580 2.5727 2.6085 2.6292 2.6406 2.6597 + 2.6894 2.7005 2.7209 2.7312 2.7451 2.7629 2.7711 2.7790 + 2.7912 2.8146 2.8264 2.8471 2.8761 2.9088 2.9239 2.9458 + 2.9843 3.0020 3.0122 3.0711 3.1064 3.1338 3.1417 3.1606 + 3.1755 3.2115 3.2291 3.2434 3.2674 3.2971 3.3171 3.3387 + 3.3640 3.3779 3.4056 3.4197 3.4458 3.4886 3.5128 3.5170 + 3.5466 3.5938 3.5994 3.6237 3.6578 3.6948 3.7691 3.8029 + 3.8261 3.8358 3.9352 3.9388 3.9636 3.9830 4.0383 4.0660 + 4.1043 4.1496 4.1948 4.2228 4.2395 4.2988 4.3605 4.4423 + 4.5498 4.5822 4.6235 4.6403 4.6725 4.7419 4.7902 4.8238 + 4.8574 4.8970 4.9348 4.9492 4.9613 5.1064 5.1640 5.3485 + 5.3791 5.4354 5.4567 5.5579 5.5610 5.5698 5.8364 5.8744 + 5.9872 6.0054 6.0292 6.2018 6.2722 6.3856 6.3906 6.4452 + 6.4583 6.4648 6.5285 6.5467 6.7770 6.8463 6.8598 6.8738 + 7.0605 7.1451 7.2042 7.2348 7.3469 8.2599 22.3832 22.5095 + 22.5848 22.6182 43.5277 43.8705 43.9221 + + Beta MOs + -- Occupied -- +-19.3032 -19.2883 -19.2481 -10.3270 -10.3001 -10.2907 -10.2822 -1.2207 + -1.1266 -0.9589 -0.9025 -0.8202 -0.7283 -0.6842 -0.6190 -0.5920 + -0.5773 -0.5474 -0.5431 -0.5278 -0.5064 -0.4880 -0.4612 -0.4452 + -0.4280 -0.4087 -0.3752 -0.3625 -0.3616 + -- Virtual -- + -0.0341 0.1016 0.1096 0.1281 0.1494 0.1508 0.1651 0.1825 + 0.1955 0.1976 0.2028 0.2099 0.2203 0.2454 0.2701 0.2866 + 0.3008 0.3112 0.3186 0.3330 0.3567 0.3833 0.3916 0.4190 + 0.4368 0.4430 0.4587 0.4630 0.4760 0.4817 0.4943 0.5015 + 0.5049 0.5181 0.5256 0.5270 0.5380 0.5501 0.5586 0.5661 + 0.5851 0.5926 0.5999 0.6269 0.6461 0.6540 0.6658 0.6783 + 0.6949 0.7185 0.7429 0.7602 0.7785 0.7949 0.8459 0.8725 + 0.8960 0.8998 0.9164 0.9468 0.9528 0.9715 0.9801 1.0454 + 1.0587 1.1004 1.1069 1.1612 1.2011 1.2186 1.2246 1.2523 + 1.2669 1.2780 1.2880 1.2971 1.3248 1.3719 1.4270 1.4485 + 1.4752 1.5374 1.5569 1.5847 1.6231 1.6378 1.6574 1.6632 + 1.6715 1.6879 1.6960 1.7244 1.7356 1.7426 1.7743 1.8074 + 1.8314 1.8479 1.8512 1.8851 1.8939 1.9251 1.9354 1.9506 + 1.9713 1.9935 2.0099 2.0437 2.0641 2.0721 2.1171 2.1314 + 2.1556 2.1808 2.1900 2.2331 2.2418 2.2895 2.3204 2.3334 + 2.3436 2.3680 2.3804 2.4035 2.4156 2.4176 2.4677 2.4928 + 2.5091 2.5385 2.5470 2.5603 2.5765 2.6108 2.6332 2.6426 + 2.6620 2.6960 2.7062 2.7251 2.7371 2.7468 2.7671 2.7735 + 2.7823 2.7970 2.8159 2.8302 2.8526 2.8799 2.9161 2.9349 + 2.9479 2.9899 3.0085 3.0161 3.0783 3.1172 3.1429 3.1523 + 3.1697 3.1844 3.2179 3.2318 3.2507 3.2801 3.3007 3.3237 + 3.3445 3.3700 3.3833 3.4101 3.4263 3.4520 3.4966 3.5180 + 3.5293 3.5538 3.5983 3.6094 3.6281 3.6627 3.7008 3.7773 + 3.8094 3.8295 3.8392 3.9445 3.9527 3.9671 3.9857 4.0442 + 4.0747 4.1095 4.1627 4.2018 4.2287 4.2439 4.3078 4.3660 + 4.4449 4.5580 4.5881 4.6268 4.6426 4.6759 4.7429 4.7943 + 4.8307 4.8619 4.9020 4.9404 4.9506 4.9655 5.1128 5.1722 + 5.3487 5.3893 5.4356 5.4657 5.5610 5.5667 5.5771 5.8365 + 5.8745 5.9934 6.0055 6.0364 6.2088 6.2934 6.3893 6.3990 + 6.4569 6.4674 6.4708 6.5428 6.5469 6.7771 6.8535 6.8721 + 6.8742 7.0606 7.1552 7.2136 7.2349 7.3551 8.2640 22.3957 + 22.5118 22.5848 22.6187 43.5301 43.8706 43.9279 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.323459 0.024380 + 2 O -0.311680 0.239898 + 3 H 0.332050 -0.000628 + 4 H 0.309383 -0.020139 + 5 C -0.398134 0.738951 + 6 C -0.144436 -0.035643 + 7 C -0.265517 0.010654 + 8 C 0.008858 -0.001265 + 9 O -0.475656 0.001379 + 10 H 0.148421 -0.010158 + 11 H 0.156784 -0.012055 + 12 H 0.109002 0.012214 + 13 H 0.122767 0.052485 + 14 H 0.134677 0.000233 + 15 H 0.091664 -0.000577 + 16 H 0.096132 0.000050 + 17 H 0.101285 0.000185 + 18 H 0.307858 0.000037 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1629 Y 1.6911 Z 0.2411 + Tot 1.7160 + Quadrupole Moments (Debye-Ang) + XX -47.8850 XY -0.6359 YY -43.0342 + XZ -11.8122 YZ -1.9013 ZZ -42.3583 + Octopole Moments (Debye-Ang^2) + XXX -20.4206 XXY 4.9291 XYY 0.2267 + YYY -2.0633 XXZ 1.7958 XYZ 2.3816 + YYZ 0.7226 XZZ -6.8777 YZZ -2.7066 + ZZZ 4.1667 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1103.2767 XXXY 61.5167 XXYY -222.2158 + XYYY 5.5377 YYYY -294.5663 XXXZ -134.9589 + XXYZ -19.8290 XYYZ -4.8813 YYYZ -3.2530 + XXZZ -184.6785 XYZZ 8.0640 YYZZ -62.0206 + XZZZ -13.5061 YZZZ -8.3646 ZZZZ -120.2590 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004660 -0.0038873 -0.0011859 0.0123300 -0.0059600 -0.0004613 + 2 0.0021321 -0.0103204 0.0006292 0.0140060 -0.0039944 -0.0002387 + 3 -0.0054817 0.0025776 0.0018087 0.0034218 -0.0023429 -0.0001366 + 7 8 9 10 11 12 + 1 0.0000280 0.0000102 0.0000898 -0.0000650 0.0010608 0.0003789 + 2 -0.0001605 0.0000316 -0.0000688 -0.0008616 -0.0010487 -0.0004883 + 3 0.0002581 -0.0000648 0.0000318 0.0020496 -0.0014619 0.0001604 + 13 14 15 16 17 18 + 1 -0.0019657 0.0000990 -0.0000103 0.0000150 0.0000473 -0.0000575 + 2 0.0004177 -0.0000607 0.0000210 -0.0000154 -0.0000214 0.0000412 + 3 -0.0008636 -0.0001005 0.0000345 0.0000644 0.0000197 0.0000252 + Max gradient component = 1.401E-02 + RMS gradient = 3.333E-03 + Gradient time: CPU 143.39 s wall 9.13 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.573967 G.B = -0.004987 + IRC --- bisector search: b = 0.034899 E = -384.573889 G.B = 0.009265 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.206981891970768E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3795113143 -1.1491401922 0.4472111530 + 2 O -2.6332630134 -0.1786180665 -0.5380267143 + 3 H -3.0485471457 -0.9562571973 1.1139229443 + 4 H -1.9320913868 0.6184040537 -0.3252912915 + 5 C -0.9243329287 1.6100338044 0.0134930586 + 6 C 0.2247443278 0.7858858818 0.4804739571 + 7 C 0.8275511599 -0.1058587318 -0.5983999103 + 8 C 2.0480333284 -0.8741585329 -0.1187810518 + 9 O 3.1100175297 -0.0341476218 0.2954834306 + 10 H -0.8273098750 2.1035953343 -0.9489937621 + 11 H -1.4605484667 2.1896032441 0.7568838986 + 12 H -0.0757280588 0.1709478975 1.3342281404 + 13 H 0.9961884989 1.4695550552 0.8586756222 + 14 H 0.0760552852 -0.8207236908 -0.9428740288 + 15 H 1.1029504933 0.5033061754 -1.4678901435 + 16 H 1.7896566640 -1.4749987893 0.7555001144 + 17 H 2.3815755552 -1.5653297867 -0.9017295149 + 18 H 3.4188845938 0.4604571749 -0.4652178585 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.95070380 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000108 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6484 shell pairs + There are 35288 function pairs ( 44441 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5738962089 4.50e-05 + 2 -384.5739847630 1.32e-05 + 3 -384.5739897398 1.36e-05 + 4 -384.5739954545 3.13e-06 + 5 -384.5739962170 1.72e-06 + 6 -384.5739964572 5.99e-07 + 7 -384.5739965332 2.48e-07 + 8 -384.5739965447 5.88e-08 + 9 -384.5739965453 2.46e-08 + 10 -384.5739965454 1.00e-08 + 11 -384.5739965454 4.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 487.79s wall 30.00s + = 0.757084020 + SCF energy in the final basis set = -384.5739965454 + Total energy in the final basis set = -384.5739965454 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3039 -19.2958 -19.2482 -10.3270 -10.3094 -10.2904 -10.2823 -1.2273 + -1.1267 -0.9764 -0.9102 -0.8319 -0.7397 -0.6915 -0.6309 -0.5930 + -0.5893 -0.5538 -0.5492 -0.5330 -0.5152 -0.4958 -0.4680 -0.4487 + -0.4331 -0.4112 -0.3981 -0.3734 -0.3630 -0.3088 + -- Virtual -- + 0.1005 0.1085 0.1236 0.1476 0.1491 0.1607 0.1779 0.1937 + 0.1966 0.2024 0.2095 0.2191 0.2452 0.2682 0.2837 0.2966 + 0.3105 0.3148 0.3279 0.3460 0.3819 0.3886 0.4172 0.4337 + 0.4417 0.4544 0.4623 0.4759 0.4762 0.4882 0.4973 0.5012 + 0.5136 0.5181 0.5256 0.5367 0.5447 0.5553 0.5634 0.5827 + 0.5884 0.5982 0.6258 0.6443 0.6527 0.6646 0.6761 0.6937 + 0.7177 0.7404 0.7568 0.7719 0.7888 0.8445 0.8655 0.8942 + 0.8979 0.9140 0.9426 0.9480 0.9662 0.9766 1.0439 1.0567 + 1.0895 1.1050 1.1566 1.1987 1.2158 1.2229 1.2449 1.2634 + 1.2741 1.2863 1.2938 1.3204 1.3700 1.4239 1.4443 1.4749 + 1.5362 1.5544 1.5763 1.6191 1.6349 1.6503 1.6605 1.6674 + 1.6841 1.6919 1.7163 1.7296 1.7395 1.7652 1.8055 1.8260 + 1.8451 1.8475 1.8797 1.8876 1.9217 1.9331 1.9469 1.9660 + 1.9916 2.0080 2.0405 2.0595 2.0697 2.1138 2.1250 2.1529 + 2.1772 2.1834 2.2277 2.2383 2.2820 2.3167 2.3296 2.3393 + 2.3648 2.3791 2.3961 2.4106 2.4151 2.4603 2.4913 2.5073 + 2.5365 2.5426 2.5582 2.5727 2.6082 2.6288 2.6398 2.6584 + 2.6898 2.7008 2.7216 2.7327 2.7448 2.7623 2.7708 2.7790 + 2.7901 2.8144 2.8261 2.8465 2.8758 2.9078 2.9234 2.9461 + 2.9847 3.0020 3.0130 3.0714 3.1079 3.1345 3.1417 3.1623 + 3.1753 3.2131 3.2289 3.2432 3.2692 3.2972 3.3173 3.3382 + 3.3646 3.3783 3.4058 3.4211 3.4465 3.4901 3.5136 3.5233 + 3.5462 3.5938 3.5999 3.6247 3.6584 3.6955 3.7711 3.8047 + 3.8277 3.8360 3.9390 3.9403 3.9640 3.9836 4.0388 4.0666 + 4.1035 4.1477 4.1954 4.2223 4.2314 4.2989 4.3610 4.4430 + 4.5466 4.5826 4.6235 4.6404 4.6728 4.7421 4.7890 4.8227 + 4.8603 4.8993 4.9415 4.9495 4.9607 5.1080 5.1724 5.3485 + 5.3800 5.4354 5.4616 5.5537 5.5609 5.5655 5.8364 5.8743 + 5.9775 6.0053 6.0220 6.2032 6.2894 6.3863 6.3908 6.4417 + 6.4544 6.4600 6.5286 6.5467 6.7769 6.8434 6.8577 6.8738 + 7.0605 7.1360 7.2014 7.2348 7.3397 8.2327 22.3818 22.5098 + 22.5847 22.6179 43.5221 43.8705 43.9184 + + Beta MOs + -- Occupied -- +-19.3033 -19.2884 -19.2481 -10.3270 -10.3000 -10.2907 -10.2822 -1.2182 + -1.1266 -0.9623 -0.9025 -0.8201 -0.7282 -0.6842 -0.6192 -0.5919 + -0.5771 -0.5473 -0.5431 -0.5276 -0.5055 -0.4878 -0.4612 -0.4450 + -0.4279 -0.4087 -0.3765 -0.3641 -0.3617 + -- Virtual -- + -0.0334 0.1013 0.1093 0.1273 0.1492 0.1500 0.1638 0.1814 + 0.1954 0.1974 0.2028 0.2099 0.2204 0.2454 0.2705 0.2866 + 0.3015 0.3113 0.3189 0.3330 0.3560 0.3833 0.3917 0.4189 + 0.4366 0.4430 0.4589 0.4630 0.4763 0.4822 0.4953 0.5015 + 0.5053 0.5182 0.5262 0.5280 0.5380 0.5510 0.5590 0.5660 + 0.5853 0.5922 0.6000 0.6272 0.6460 0.6539 0.6662 0.6786 + 0.6948 0.7184 0.7432 0.7597 0.7792 0.7951 0.8455 0.8728 + 0.8958 0.8999 0.9164 0.9475 0.9529 0.9713 0.9801 1.0454 + 1.0591 1.1002 1.1074 1.1610 1.2011 1.2191 1.2253 1.2518 + 1.2671 1.2783 1.2882 1.2972 1.3251 1.3718 1.4267 1.4486 + 1.4752 1.5375 1.5567 1.5853 1.6235 1.6380 1.6579 1.6633 + 1.6716 1.6881 1.6966 1.7250 1.7363 1.7424 1.7746 1.8080 + 1.8304 1.8484 1.8504 1.8813 1.8923 1.9253 1.9357 1.9508 + 1.9703 1.9935 2.0104 2.0437 2.0647 2.0725 2.1174 2.1300 + 2.1565 2.1808 2.1890 2.2330 2.2422 2.2905 2.3193 2.3322 + 2.3435 2.3689 2.3805 2.4026 2.4154 2.4173 2.4664 2.4939 + 2.5095 2.5386 2.5473 2.5605 2.5763 2.6109 2.6327 2.6418 + 2.6609 2.6966 2.7062 2.7256 2.7383 2.7469 2.7668 2.7730 + 2.7822 2.7958 2.8157 2.8299 2.8519 2.8795 2.9151 2.9346 + 2.9481 2.9900 3.0086 3.0175 3.0787 3.1189 3.1426 3.1534 + 3.1709 3.1849 3.2194 3.2317 3.2507 3.2816 3.3009 3.3239 + 3.3441 3.3702 3.3841 3.4103 3.4274 3.4530 3.4976 3.5189 + 3.5354 3.5535 3.5983 3.6098 3.6300 3.6634 3.7014 3.7794 + 3.8107 3.8312 3.8397 3.9450 3.9572 3.9676 3.9866 4.0446 + 4.0759 4.1087 4.1610 4.2026 4.2271 4.2370 4.3081 4.3667 + 4.4458 4.5551 4.5886 4.6269 4.6427 4.6763 4.7430 4.7931 + 4.8295 4.8646 4.9044 4.9461 4.9518 4.9646 5.1144 5.1804 + 5.3487 5.3895 5.4356 5.4703 5.5606 5.5630 5.5726 5.8365 + 5.8744 5.9828 6.0054 6.0292 6.2093 6.3110 6.3893 6.3993 + 6.4527 6.4634 6.4666 6.5427 6.5469 6.7771 6.8500 6.8697 + 6.8741 7.0606 7.1453 7.2113 7.2348 7.3480 8.2367 22.3945 + 22.5122 22.5847 22.6184 43.5244 43.8706 43.9242 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.324907 0.022071 + 2 O -0.312649 0.233726 + 3 H 0.332241 -0.000567 + 4 H 0.313222 -0.018370 + 5 C -0.398505 0.745148 + 6 C -0.144823 -0.035775 + 7 C -0.265220 0.010712 + 8 C 0.008823 -0.001266 + 9 O -0.475686 0.001380 + 10 H 0.147899 -0.009948 + 11 H 0.156329 -0.011967 + 12 H 0.108920 0.012240 + 13 H 0.122823 0.052715 + 14 H 0.134630 0.000215 + 15 H 0.091604 -0.000582 + 16 H 0.096188 0.000048 + 17 H 0.101251 0.000183 + 18 H 0.307862 0.000038 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1648 Y 1.6978 Z 0.2394 + Tot 1.7225 + Quadrupole Moments (Debye-Ang) + XX -47.8900 XY -0.6459 YY -43.0289 + XZ -11.8054 YZ -1.9030 ZZ -42.3591 + Octopole Moments (Debye-Ang^2) + XXX -20.4339 XXY 4.9495 XYY 0.2321 + YYY -2.0303 XXZ 1.7764 XYZ 2.3905 + YYZ 0.7221 XZZ -6.8906 YZZ -2.7197 + ZZZ 4.1550 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1102.5340 XXXY 61.7042 XXYY -222.1079 + XYYY 5.7533 YYYY -294.0999 XXXZ -134.7842 + XXYZ -19.8070 XYYZ -4.8490 YYYZ -3.1205 + XXZZ -184.5263 XYZZ 8.1888 YYZZ -61.9684 + XZZZ -13.3845 YZZZ -8.2024 ZZZZ -120.3046 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014416 -0.0007472 -0.0000952 0.0107352 -0.0080674 -0.0008498 + 2 -0.0009155 -0.0041432 0.0000738 0.0131289 -0.0076582 -0.0002033 + 3 -0.0016272 0.0010771 0.0011502 0.0022336 -0.0027170 -0.0003015 + 7 8 9 10 11 12 + 1 0.0000351 0.0000052 0.0001009 0.0002419 0.0010241 0.0003532 + 2 -0.0000316 -0.0000012 -0.0000706 -0.0001317 -0.0003641 -0.0002976 + 3 0.0001822 -0.0000029 0.0000195 0.0014487 -0.0010423 0.0000474 + 13 14 15 16 17 18 + 1 -0.0013637 0.0000814 -0.0000194 0.0000254 0.0000384 -0.0000567 + 2 0.0005868 0.0000214 -0.0000164 0.0000010 -0.0000214 0.0000429 + 3 -0.0005775 -0.0000318 0.0000704 0.0000328 0.0000114 0.0000269 + Max gradient component = 1.313E-02 + RMS gradient = 2.911E-03 + Gradient time: CPU 147.21 s wall 9.35 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 2 E= -384.573997 |G|= 0.021392 S_lin= 0.1477 S_tot= 0.1477 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3741620866 -1.1457431851 0.4532490095 + 2 O -2.6304904918 -0.1632446911 -0.5420232174 + 3 H -3.0481940848 -0.9565309091 1.1096551800 + 4 H -1.9719249546 0.5696886708 -0.3335790360 + 5 C -0.8943985740 1.6384498696 0.0235747341 + 6 C 0.2278975298 0.7866401070 0.4815926054 + 7 C 0.8274210391 -0.1057413472 -0.5990761027 + 8 C 2.0480138580 -0.8741542114 -0.1187703565 + 9 O 3.1096430068 -0.0338856232 0.2954109447 + 10 H -0.8282074117 2.1040841322 -0.9543693932 + 11 H -1.4643482848 2.1909542850 0.7607514280 + 12 H -0.0770386090 0.1720522255 1.3340521625 + 13 H 1.0012484177 1.4673777972 0.8608184350 + 14 H 0.0757533213 -0.8208032777 -0.9427559768 + 15 H 1.1030224109 0.5033669790 -1.4681512602 + 16 H 1.7895622605 -1.4750024732 0.7553783050 + 17 H 2.3814329777 -1.5652504548 -0.9017718253 + 18 H 3.4190949222 0.4602981183 -0.4653175927 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.80102948 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000108 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6482 shell pairs + There are 35270 function pairs ( 44420 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5710376089 2.87e-04 + 2 -384.5754909405 1.38e-04 + 3 -384.5760982813 1.11e-04 + 4 -384.5765915121 3.19e-05 + 5 -384.5766766263 1.82e-05 + 6 -384.5767134381 4.57e-06 + 7 -384.5767166274 1.45e-06 + 8 -384.5767168952 6.20e-07 + 9 -384.5767169355 2.75e-07 + 10 -384.5767169492 1.50e-07 + 11 -384.5767169523 8.37e-08 + 12 -384.5767169532 2.50e-08 + 13 -384.5767169532 8.29e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 631.39s wall 40.00s + = 0.755532244 + SCF energy in the final basis set = -384.5767169532 + Total energy in the final basis set = -384.5767169532 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3015 -19.2914 -19.2485 -10.3274 -10.3085 -10.2908 -10.2831 -1.2232 + -1.1271 -0.9868 -0.9113 -0.8322 -0.7389 -0.6916 -0.6323 -0.5937 + -0.5872 -0.5553 -0.5499 -0.5340 -0.5117 -0.4970 -0.4695 -0.4499 + -0.4337 -0.4108 -0.3947 -0.3749 -0.3637 -0.3055 + -- Virtual -- + 0.0996 0.1074 0.1216 0.1448 0.1488 0.1599 0.1763 0.1931 + 0.1960 0.2017 0.2092 0.2194 0.2447 0.2678 0.2848 0.3000 + 0.3108 0.3137 0.3275 0.3436 0.3825 0.3881 0.4195 0.4354 + 0.4417 0.4542 0.4636 0.4770 0.4774 0.4873 0.4975 0.5004 + 0.5121 0.5178 0.5262 0.5363 0.5461 0.5573 0.5655 0.5847 + 0.5891 0.5976 0.6242 0.6432 0.6529 0.6677 0.6771 0.6946 + 0.7169 0.7410 0.7617 0.7721 0.7872 0.8471 0.8615 0.8941 + 0.8969 0.9151 0.9389 0.9483 0.9656 0.9777 1.0417 1.0545 + 1.0958 1.1024 1.1562 1.1953 1.2120 1.2202 1.2454 1.2661 + 1.2760 1.2853 1.2937 1.3184 1.3715 1.4249 1.4438 1.4747 + 1.5348 1.5560 1.5732 1.6176 1.6327 1.6448 1.6609 1.6670 + 1.6821 1.6922 1.7092 1.7280 1.7422 1.7692 1.8047 1.8222 + 1.8457 1.8537 1.8708 1.8820 1.9253 1.9326 1.9443 1.9683 + 1.9929 2.0064 2.0391 2.0619 2.0712 2.1064 2.1216 2.1503 + 2.1742 2.1769 2.2203 2.2359 2.2727 2.3069 2.3272 2.3432 + 2.3579 2.3745 2.3898 2.4110 2.4215 2.4424 2.4849 2.5057 + 2.5340 2.5377 2.5521 2.5709 2.5959 2.6239 2.6360 2.6484 + 2.6895 2.7030 2.7245 2.7280 2.7468 2.7639 2.7754 2.7767 + 2.7862 2.8173 2.8302 2.8497 2.8751 2.9103 2.9288 2.9447 + 2.9823 2.9928 3.0157 3.0727 3.0961 3.1318 3.1429 3.1544 + 3.1774 3.2137 3.2267 3.2443 3.2527 3.2949 3.3188 3.3453 + 3.3592 3.3733 3.4047 3.4089 3.4436 3.4823 3.5068 3.5256 + 3.5467 3.5910 3.6056 3.6288 3.6533 3.6967 3.7601 3.8020 + 3.8305 3.8393 3.9309 3.9432 3.9626 3.9831 4.0354 4.0697 + 4.1071 4.1599 4.1921 4.2051 4.2192 4.2932 4.3573 4.4396 + 4.5594 4.5818 4.6284 4.6460 4.6727 4.7418 4.8002 4.8305 + 4.8658 4.9097 4.9469 4.9552 4.9644 5.1005 5.2052 5.3482 + 5.3915 5.4351 5.4908 5.5598 5.5628 5.5682 5.8364 5.8743 + 5.9513 5.9984 6.0054 6.2149 6.3693 6.3893 6.3989 6.4450 + 6.4538 6.4612 6.5364 6.5464 6.7769 6.8409 6.8688 6.8738 + 7.0603 7.1180 7.2182 7.2346 7.3462 8.1745 22.3804 22.5094 + 22.5854 22.6256 43.5142 43.8705 43.9080 + + Beta MOs + -- Occupied -- +-19.3013 -19.2866 -19.2484 -10.3275 -10.2982 -10.2912 -10.2830 -1.2172 + -1.1270 -0.9776 -0.9030 -0.8194 -0.7266 -0.6831 -0.6227 -0.5925 + -0.5778 -0.5498 -0.5447 -0.5284 -0.5056 -0.4896 -0.4620 -0.4461 + -0.4287 -0.4090 -0.3816 -0.3686 -0.3623 + -- Virtual -- + -0.0206 0.1003 0.1081 0.1253 0.1468 0.1493 0.1622 0.1794 + 0.1947 0.1966 0.2020 0.2095 0.2208 0.2449 0.2697 0.2874 + 0.3035 0.3118 0.3181 0.3347 0.3546 0.3838 0.3914 0.4216 + 0.4384 0.4432 0.4584 0.4643 0.4772 0.4825 0.4951 0.5019 + 0.5039 0.5177 0.5245 0.5290 0.5375 0.5523 0.5600 0.5683 + 0.5881 0.5925 0.5996 0.6253 0.6452 0.6541 0.6692 0.6796 + 0.6959 0.7177 0.7433 0.7642 0.7813 0.7946 0.8479 0.8694 + 0.8962 0.8977 0.9176 0.9436 0.9527 0.9708 0.9824 1.0434 + 1.0569 1.1049 1.1078 1.1615 1.1978 1.2148 1.2225 1.2521 + 1.2697 1.2809 1.2873 1.2966 1.3228 1.3736 1.4278 1.4470 + 1.4751 1.5365 1.5584 1.5835 1.6224 1.6372 1.6564 1.6638 + 1.6731 1.6876 1.6978 1.7205 1.7296 1.7452 1.7758 1.8065 + 1.8257 1.8481 1.8581 1.8727 1.8858 1.9281 1.9360 1.9488 + 1.9722 1.9945 2.0093 2.0427 2.0651 2.0750 2.1098 2.1265 + 2.1552 2.1767 2.1844 2.2245 2.2385 2.2815 2.3102 2.3292 + 2.3475 2.3625 2.3758 2.3944 2.4142 2.4262 2.4496 2.4874 + 2.5081 2.5369 2.5420 2.5546 2.5734 2.5993 2.6275 2.6376 + 2.6530 2.6978 2.7067 2.7278 2.7341 2.7484 2.7665 2.7790 + 2.7806 2.7922 2.8181 2.8343 2.8556 2.8811 2.9177 2.9389 + 2.9483 2.9879 3.0005 3.0214 3.0790 3.1069 3.1415 3.1513 + 3.1683 3.1851 3.2191 3.2308 3.2515 3.2693 3.2996 3.3250 + 3.3525 3.3666 3.3785 3.4098 3.4190 3.4493 3.4927 3.5119 + 3.5393 3.5555 3.5967 3.6152 3.6335 3.6595 3.7031 3.7679 + 3.8095 3.8334 3.8427 3.9424 3.9579 3.9661 3.9871 4.0417 + 4.0764 4.1136 4.1721 4.2029 4.2081 4.2257 4.3026 4.3631 + 4.4422 4.5675 4.5887 4.6315 4.6493 4.6766 4.7429 4.8055 + 4.8383 4.8683 4.9130 4.9482 4.9575 4.9674 5.1073 5.2103 + 5.3484 5.3958 5.4352 5.4954 5.5607 5.5685 5.5743 5.8365 + 5.8744 5.9541 6.0024 6.0057 6.2176 6.3803 6.3901 6.4049 + 6.4477 6.4616 6.4722 6.5451 6.5467 6.7770 6.8435 6.8733 + 6.8772 7.0604 7.1233 7.2236 7.2347 7.3530 8.1769 22.3944 + 22.5118 22.5854 22.6264 43.5155 43.8706 43.9117 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.333552 0.008286 + 2 O -0.320934 0.137590 + 3 H 0.332027 -0.000170 + 4 H 0.325320 -0.005921 + 5 C -0.417686 0.846661 + 6 C -0.139601 -0.043516 + 7 C -0.266787 0.013071 + 8 C 0.008211 -0.001434 + 9 O -0.475392 0.001540 + 10 H 0.155719 -0.013866 + 11 H 0.162429 -0.015612 + 12 H 0.112598 0.014555 + 13 H 0.123448 0.058951 + 14 H 0.135084 0.000198 + 15 H 0.093006 -0.000663 + 16 H 0.096406 0.000040 + 17 H 0.101756 0.000241 + 18 H 0.307948 0.000049 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.2079 Y 1.7201 Z 0.2242 + Tot 1.7470 + Quadrupole Moments (Debye-Ang) + XX -48.0006 XY -0.8264 YY -43.1408 + XZ -11.8208 YZ -1.9257 ZZ -42.3566 + Octopole Moments (Debye-Ang^2) + XXX -20.2297 XXY 5.1511 XYY 0.0113 + YYY -3.1297 XXZ 1.8690 XYZ 2.4284 + YYZ 0.6236 XZZ -6.9520 YZZ -2.8582 + ZZZ 3.9336 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1102.0286 XXXY 60.8837 XXYY -221.8197 + XYYY 5.8210 YYYY -298.1175 XXXZ -135.4541 + XXYZ -19.8933 XYYZ -4.7916 YYYZ -3.3905 + XXZZ -184.6071 XYZZ 8.0719 YYZZ -62.3364 + XZZZ -13.2975 YZZZ -8.4064 ZZZZ -120.6777 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0041140 0.0116671 0.0030888 0.0019217 -0.0082180 -0.0025193 + 2 -0.0033378 0.0127301 -0.0008605 0.0036644 -0.0111201 -0.0008262 + 3 0.0041063 0.0018224 -0.0011063 -0.0006656 -0.0022374 -0.0009473 + 7 8 9 10 11 12 + 1 0.0000447 0.0000508 0.0000887 -0.0000692 0.0005866 0.0005636 + 2 -0.0001529 -0.0000932 -0.0000109 -0.0002360 -0.0005771 -0.0006776 + 3 -0.0000701 0.0001404 0.0000255 0.0010187 -0.0010851 0.0001740 + 13 14 15 16 17 18 + 1 -0.0031898 0.0001181 -0.0000387 0.0000510 0.0000253 -0.0000574 + 2 0.0015685 -0.0000528 -0.0000667 0.0000037 -0.0000042 0.0000493 + 3 -0.0013526 -0.0000709 0.0002007 -0.0000032 0.0000104 0.0000399 + Max gradient component = 1.273E-02 + RMS gradient = 3.328E-03 + Gradient time: CPU 153.25 s wall 9.82 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.573997 |G| = 0.021392 G.D1 = -0.021392 + IRC --- Point 2 E = -384.576717 |G| = 0.024454 G.D1 = -0.008344 + IRC --- Angle(G1/G2) = 70.05 Deg. Curvature = 0.0870 + IRC --- Minimum along SD direction = 0.245919 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.172179 + IRC --- chosen bisector length : B_len = 0.086090 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3701596721 -1.1420245206 0.4435656112 + 2 O -2.6508123147 -0.1915920916 -0.5429826387 + 3 H -3.0533837261 -0.9549975410 1.1135846010 + 4 H -1.9551271017 0.5880991256 -0.3283549672 + 5 C -0.8960280478 1.6422896469 0.0221651093 + 6 C 0.2304096969 0.7876039417 0.4825707987 + 7 C 0.8274135884 -0.1055519459 -0.5986242989 + 8 C 2.0479410665 -0.8740051381 -0.1190035567 + 9 O 3.1096863254 -0.0339989773 0.2954057288 + 10 H -0.8276463733 2.1042228255 -0.9533349218 + 11 H -1.4634003986 2.1912154011 0.7605787080 + 12 H -0.0772980104 0.1725997240 1.3338576989 + 13 H 1.0038954373 1.4659208172 0.8619422592 + 14 H 0.0757125590 -0.8206777615 -0.9426999654 + 15 H 1.1030493056 0.5034448200 -1.4683464398 + 16 H 1.7895267258 -1.4750067009 0.7554444102 + 17 H 2.3814631980 -1.5652833117 -0.9017675985 + 18 H 3.4190829884 0.4602976986 -0.4653324948 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.60570265 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000109 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6480 shell pairs + There are 35264 function pairs ( 44413 Cartesian) + Smallest overlap matrix eigenvalue = 1.80E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5735673615 2.07e-04 + 2 -384.5753390583 8.07e-05 + 3 -384.5754897237 6.99e-05 + 4 -384.5756511768 1.77e-05 + 5 -384.5756731594 9.97e-06 + 6 -384.5756831346 3.30e-06 + 7 -384.5756854514 1.05e-06 + 8 -384.5756856424 2.99e-07 + 9 -384.5756856513 1.44e-07 + 10 -384.5756856532 5.52e-08 + 11 -384.5756856536 3.25e-08 + 12 -384.5756856538 1.60e-08 + 13 -384.5756856538 4.03e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 602.63s wall 38.00s + = 0.756507539 + SCF energy in the final basis set = -384.5756856538 + Total energy in the final basis set = -384.5756856538 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3013 -19.2922 -19.2486 -10.3275 -10.3102 -10.2913 -10.2832 -1.2283 + -1.1272 -0.9706 -0.9110 -0.8324 -0.7396 -0.6919 -0.6278 -0.5938 + -0.5885 -0.5552 -0.5500 -0.5345 -0.5143 -0.4973 -0.4692 -0.4504 + -0.4339 -0.4109 -0.3935 -0.3694 -0.3636 -0.3057 + -- Virtual -- + 0.1009 0.1087 0.1245 0.1484 0.1496 0.1620 0.1782 0.1935 + 0.1958 0.2017 0.2091 0.2191 0.2443 0.2655 0.2835 0.2961 + 0.3099 0.3133 0.3273 0.3447 0.3821 0.3876 0.4183 0.4349 + 0.4413 0.4518 0.4627 0.4719 0.4746 0.4853 0.4975 0.5003 + 0.5121 0.5158 0.5252 0.5364 0.5425 0.5557 0.5645 0.5828 + 0.5898 0.5977 0.6232 0.6437 0.6527 0.6655 0.6757 0.6947 + 0.7176 0.7395 0.7609 0.7696 0.7866 0.8476 0.8613 0.8947 + 0.8967 0.9144 0.9379 0.9480 0.9661 0.9773 1.0421 1.0537 + 1.0937 1.1017 1.1561 1.1961 1.2114 1.2188 1.2450 1.2637 + 1.2745 1.2841 1.2930 1.3179 1.3707 1.4242 1.4421 1.4743 + 1.5345 1.5557 1.5719 1.6167 1.6309 1.6417 1.6604 1.6658 + 1.6795 1.6919 1.7103 1.7321 1.7417 1.7697 1.8036 1.8261 + 1.8446 1.8524 1.8835 1.8877 1.9236 1.9324 1.9431 1.9712 + 1.9923 2.0047 2.0389 2.0593 2.0698 2.1087 2.1266 2.1475 + 2.1751 2.1846 2.2232 2.2324 2.2710 2.3151 2.3292 2.3421 + 2.3566 2.3736 2.3968 2.4119 2.4188 2.4516 2.4831 2.5033 + 2.5350 2.5386 2.5524 2.5722 2.5997 2.6283 2.6371 2.6513 + 2.6853 2.6987 2.7186 2.7236 2.7463 2.7641 2.7744 2.7774 + 2.7871 2.8167 2.8282 2.8486 2.8745 2.9092 2.9275 2.9428 + 2.9780 2.9946 3.0122 3.0714 3.0949 3.1299 3.1420 3.1503 + 3.1768 3.2078 3.2277 3.2440 3.2524 3.2948 3.3175 3.3432 + 3.3586 3.3735 3.4040 3.4074 3.4423 3.4749 3.5033 3.5076 + 3.5463 3.5911 3.6021 3.6259 3.6524 3.6929 3.7568 3.7938 + 3.8179 3.8364 3.9183 3.9391 3.9611 3.9808 4.0332 4.0666 + 4.1068 4.1581 4.1897 4.2118 4.2417 4.2938 4.3556 4.4380 + 4.5611 4.5790 4.6261 4.6432 4.6702 4.7408 4.7984 4.8304 + 4.8567 4.9010 4.9335 4.9488 4.9637 5.0981 5.1674 5.3481 + 5.3887 5.4351 5.4647 5.5588 5.5606 5.5778 5.8362 5.8744 + 5.9801 6.0050 6.0215 6.1876 6.2814 6.3879 6.3927 6.4516 + 6.4600 6.4685 6.5336 6.5463 6.7768 6.8486 6.8684 6.8737 + 7.0603 7.1477 7.2033 7.2345 7.3547 8.2652 22.3832 22.5074 + 22.5851 22.6213 43.5343 43.8705 43.9260 + + Beta MOs + -- Occupied -- +-19.3009 -19.2863 -19.2485 -10.3275 -10.3004 -10.2916 -10.2831 -1.2210 + -1.1271 -0.9595 -0.9030 -0.8199 -0.7276 -0.6840 -0.6176 -0.5926 + -0.5779 -0.5491 -0.5444 -0.5290 -0.5069 -0.4897 -0.4620 -0.4468 + -0.4289 -0.4091 -0.3754 -0.3623 -0.3612 + -- Virtual -- + -0.0273 0.1014 0.1093 0.1282 0.1488 0.1509 0.1652 0.1822 + 0.1949 0.1969 0.2020 0.2094 0.2204 0.2446 0.2686 0.2867 + 0.3006 0.3107 0.3172 0.3334 0.3567 0.3834 0.3910 0.4206 + 0.4378 0.4429 0.4580 0.4635 0.4744 0.4804 0.4908 0.5016 + 0.5032 0.5167 0.5226 0.5266 0.5376 0.5481 0.5581 0.5674 + 0.5854 0.5934 0.5996 0.6244 0.6458 0.6540 0.6670 0.6780 + 0.6960 0.7184 0.7421 0.7636 0.7783 0.7933 0.8483 0.8690 + 0.8970 0.8975 0.9168 0.9426 0.9527 0.9713 0.9812 1.0437 + 1.0560 1.1041 1.1053 1.1615 1.1987 1.2140 1.2213 1.2520 + 1.2674 1.2789 1.2856 1.2957 1.3223 1.3727 1.4272 1.4456 + 1.4747 1.5363 1.5581 1.5818 1.6214 1.6367 1.6547 1.6633 + 1.6711 1.6863 1.6968 1.7182 1.7344 1.7445 1.7771 1.8054 + 1.8301 1.8473 1.8562 1.8845 1.8920 1.9267 1.9351 1.9474 + 1.9751 1.9941 2.0074 2.0426 2.0630 2.0731 2.1125 2.1311 + 2.1513 2.1776 2.1911 2.2294 2.2347 2.2799 2.3178 2.3311 + 2.3463 2.3609 2.3752 2.4017 2.4144 2.4232 2.4590 2.4855 + 2.5060 2.5366 2.5433 2.5549 2.5760 2.6016 2.6323 2.6389 + 2.6546 2.6922 2.7043 2.7211 2.7312 2.7475 2.7667 2.7779 + 2.7811 2.7938 2.8176 2.8319 2.8545 2.8802 2.9164 2.9380 + 2.9464 2.9856 3.0001 3.0158 3.0778 3.1053 3.1424 3.1478 + 3.1643 3.1835 3.2137 3.2314 3.2505 3.2685 3.2992 3.3236 + 3.3501 3.3662 3.3780 3.4090 3.4174 3.4477 3.4882 3.5101 + 3.5166 3.5538 3.5965 3.6116 3.6293 3.6580 3.6996 3.7647 + 3.8017 3.8212 3.8398 3.9336 3.9497 3.9645 3.9834 4.0400 + 4.0727 4.1132 4.1708 4.1986 4.2180 4.2450 4.3026 4.3611 + 4.4403 4.5686 4.5856 4.6291 4.6463 4.6735 4.7418 4.8033 + 4.8377 4.8603 4.9049 4.9377 4.9499 4.9670 5.1044 5.1739 + 5.3483 5.3953 5.4352 5.4725 5.5608 5.5650 5.5841 5.8363 + 5.8745 5.9848 6.0051 6.0273 6.1913 6.3004 6.3889 6.4009 + 6.4579 6.4684 6.4739 6.5443 6.5466 6.7770 6.8525 6.8735 + 6.8798 7.0604 7.1550 7.2103 7.2346 7.3616 8.2682 22.3966 + 22.5097 22.5851 22.6220 43.5360 43.8706 43.9305 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.330205 0.015278 + 2 O -0.320300 0.180324 + 3 H 0.332116 -0.000376 + 4 H 0.314625 -0.013666 + 5 C -0.409454 0.804146 + 6 C -0.141390 -0.040681 + 7 C -0.267103 0.012147 + 8 C 0.008187 -0.001392 + 9 O -0.475443 0.001509 + 10 H 0.155605 -0.012986 + 11 H 0.162582 -0.014634 + 12 H 0.112535 0.013735 + 13 H 0.123662 0.056671 + 14 H 0.135668 0.000243 + 15 H 0.092715 -0.000634 + 16 H 0.096413 0.000047 + 17 H 0.101838 0.000227 + 18 H 0.307948 0.000042 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.2354 Y 1.7482 Z 0.2367 + Tot 1.7797 + Quadrupole Moments (Debye-Ang) + XX -48.0856 XY -0.8412 YY -43.0986 + XZ -11.8493 YZ -1.9065 ZZ -42.3662 + Octopole Moments (Debye-Ang^2) + XXX -19.7069 XXY 5.2589 XYY 0.1322 + YYY -2.6158 XXZ 1.9930 XYZ 2.3931 + YYZ 0.6578 XZZ -6.8236 YZZ -2.7115 + ZZZ 4.0866 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1105.9969 XXXY 59.9261 XXYY -222.4821 + XYYY 4.7183 YYYY -298.1986 XXXZ -136.2206 + XXYZ -19.9293 XYYZ -4.9276 YYYZ -3.6473 + XXZZ -185.1896 XYZZ 7.6306 YYZZ -62.3915 + XZZZ -13.8572 YZZZ -8.7906 ZZZZ -120.5112 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0069158 -0.0082603 -0.0080497 0.0169284 -0.0049797 -0.0002952 + 2 0.0037671 -0.0172485 0.0034685 0.0170985 -0.0008095 -0.0018062 + 3 -0.0152729 0.0039476 0.0075884 0.0063587 -0.0023920 0.0000393 + 7 8 9 10 11 12 + 1 -0.0000435 -0.0000104 0.0000632 -0.0005282 0.0009647 0.0005826 + 2 -0.0004309 0.0001552 -0.0000684 -0.0020322 -0.0021377 -0.0008283 + 3 0.0003304 -0.0001511 0.0001036 0.0028106 -0.0019771 0.0001992 + 13 14 15 16 17 18 + 1 -0.0034892 0.0001881 0.0000078 0.0000152 0.0000536 -0.0000635 + 2 0.0010638 -0.0002250 0.0000734 -0.0000841 -0.0000200 0.0000643 + 3 -0.0015261 -0.0002518 -0.0000048 0.0001541 0.0000437 0.0000000 + Max gradient component = 1.725E-02 + RMS gradient = 5.277E-03 + Gradient time: CPU 141.41 s wall 8.91 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.576717 G.B = -0.014035 + IRC --- bisector search: b = 0.086090 E = -384.575686 G.B = 0.033976 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 2.322294128775710E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3730824221 -1.1447400631 0.4506368810 + 2 O -2.6359723704 -0.1708914956 -0.5422820245 + 3 H -3.0495940076 -0.9561172780 1.1107151542 + 4 H -1.9673936785 0.5746549515 -0.3321698263 + 5 C -0.8948381299 1.6394856621 0.0231944832 + 6 C 0.2285751952 0.7869001046 0.4818564762 + 7 C 0.8274190292 -0.1056902556 -0.5989542271 + 8 C 2.0479942222 -0.8741139984 -0.1188332630 + 9 O 3.1096546922 -0.0339162008 0.2954095377 + 10 H -0.8280560698 2.1041215452 -0.9540903411 + 11 H -1.4640925894 2.1910247220 0.7607048362 + 12 H -0.0771085833 0.1721999150 1.3339997053 + 13 H 1.0019624599 1.4669847721 0.8611215903 + 14 H 0.0757423255 -0.8207694193 -0.9427408675 + 15 H 1.1030296659 0.5033879769 -1.4682039106 + 16 H 1.7895526749 -1.4750036136 0.7553961371 + 17 H 2.3814411297 -1.5652593181 -0.9017706851 + 18 H 3.4190917030 0.4602980051 -0.4653216126 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.74494048 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000108 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6482 shell pairs + There are 35270 function pairs ( 44420 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5757012767 1.51e-04 + 2 -384.5766738844 5.85e-05 + 3 -384.5767590283 5.05e-05 + 4 -384.5768432904 1.34e-05 + 5 -384.5768549080 7.20e-06 + 6 -384.5768597637 2.22e-06 + 7 -384.5768606651 6.59e-07 + 8 -384.5768607342 2.03e-07 + 9 -384.5768607384 9.76e-08 + 10 -384.5768607393 4.26e-08 + 11 -384.5768607396 2.52e-08 + 12 -384.5768607397 1.23e-08 + 13 -384.5768607397 3.26e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 576.78s wall 36.00s + = 0.755741401 + SCF energy in the final basis set = -384.5768607397 + Total energy in the final basis set = -384.5768607397 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3012 -19.2915 -19.2485 -10.3275 -10.3091 -10.2910 -10.2832 -1.2243 + -1.1272 -0.9822 -0.9113 -0.8323 -0.7391 -0.6917 -0.6310 -0.5937 + -0.5875 -0.5553 -0.5499 -0.5342 -0.5123 -0.4971 -0.4695 -0.4501 + -0.4338 -0.4108 -0.3942 -0.3733 -0.3637 -0.3056 + -- Virtual -- + 0.1002 0.1079 0.1224 0.1461 0.1488 0.1602 0.1767 0.1932 + 0.1959 0.2017 0.2092 0.2193 0.2446 0.2673 0.2845 0.2989 + 0.3105 0.3135 0.3274 0.3439 0.3824 0.3880 0.4192 0.4352 + 0.4416 0.4536 0.4634 0.4759 0.4763 0.4865 0.4975 0.5004 + 0.5120 0.5172 0.5258 0.5363 0.5450 0.5569 0.5652 0.5841 + 0.5893 0.5976 0.6239 0.6434 0.6528 0.6671 0.6767 0.6946 + 0.7171 0.7406 0.7614 0.7713 0.7870 0.8472 0.8614 0.8942 + 0.8969 0.9149 0.9386 0.9482 0.9657 0.9775 1.0418 1.0542 + 1.0951 1.1022 1.1561 1.1955 1.2118 1.2198 1.2452 1.2655 + 1.2755 1.2849 1.2934 1.3182 1.3712 1.4248 1.4432 1.4746 + 1.5347 1.5559 1.5728 1.6173 1.6323 1.6440 1.6608 1.6667 + 1.6815 1.6921 1.7097 1.7290 1.7421 1.7695 1.8044 1.8235 + 1.8454 1.8532 1.8748 1.8831 1.9249 1.9326 1.9438 1.9692 + 1.9927 2.0059 2.0391 2.0613 2.0708 2.1073 2.1228 2.1497 + 2.1754 2.1786 2.2212 2.2349 2.2722 2.3094 2.3276 2.3429 + 2.3575 2.3741 2.3921 2.4112 2.4209 2.4452 2.4844 2.5050 + 2.5344 2.5380 2.5521 2.5712 2.5966 2.6251 2.6364 2.6485 + 2.6886 2.7019 2.7226 2.7268 2.7466 2.7639 2.7750 2.7769 + 2.7864 2.8171 2.8293 2.8492 2.8748 2.9101 2.9285 2.9441 + 2.9812 2.9930 3.0143 3.0723 3.0957 3.1314 3.1426 3.1533 + 3.1772 3.2120 3.2270 3.2442 3.2525 3.2948 3.3184 3.3447 + 3.3590 3.3733 3.4045 3.4084 3.4433 3.4810 3.5065 3.5195 + 3.5465 3.5910 3.6045 3.6278 3.6530 3.6955 3.7592 3.7996 + 3.8273 3.8384 3.9273 3.9418 3.9621 3.9824 4.0346 4.0688 + 4.1069 4.1594 4.1914 4.2107 4.2212 4.2932 4.3568 4.4392 + 4.5598 4.5810 4.6277 4.6452 4.6720 4.7415 4.7996 4.8304 + 4.8633 4.9073 4.9458 4.9522 4.9630 5.1000 5.1948 5.3482 + 5.3921 5.4351 5.4849 5.5594 5.5612 5.5689 5.8363 5.8743 + 5.9614 6.0043 6.0068 6.2068 6.3502 6.3889 6.3965 6.4471 + 6.4538 6.4583 6.5356 6.5464 6.7768 6.8432 6.8689 6.8738 + 7.0603 7.1269 7.2128 7.2346 7.3466 8.1989 22.3810 22.5088 + 22.5853 22.6244 43.5200 43.8705 43.9135 + + Beta MOs + -- Occupied -- +-19.3010 -19.2865 -19.2485 -10.3275 -10.2989 -10.2913 -10.2830 -1.2180 + -1.1270 -0.9725 -0.9030 -0.8196 -0.7269 -0.6833 -0.6211 -0.5926 + -0.5778 -0.5496 -0.5446 -0.5286 -0.5059 -0.4896 -0.4621 -0.4463 + -0.4288 -0.4090 -0.3799 -0.3665 -0.3623 + -- Virtual -- + -0.0224 0.1008 0.1085 0.1261 0.1479 0.1494 0.1627 0.1799 + 0.1947 0.1967 0.2019 0.2095 0.2207 0.2448 0.2695 0.2872 + 0.3027 0.3115 0.3178 0.3343 0.3552 0.3837 0.3913 0.4214 + 0.4382 0.4431 0.4583 0.4641 0.4765 0.4821 0.4939 0.5019 + 0.5036 0.5174 0.5241 0.5280 0.5376 0.5511 0.5594 0.5680 + 0.5872 0.5928 0.5996 0.6250 0.6454 0.6541 0.6686 0.6791 + 0.6959 0.7179 0.7430 0.7640 0.7805 0.7942 0.8480 0.8693 + 0.8964 0.8976 0.9174 0.9433 0.9527 0.9709 0.9820 1.0435 + 1.0566 1.1047 1.1071 1.1615 1.1980 1.2146 1.2222 1.2520 + 1.2691 1.2804 1.2867 1.2963 1.3226 1.3733 1.4277 1.4464 + 1.4750 1.5364 1.5583 1.5830 1.6221 1.6371 1.6560 1.6637 + 1.6726 1.6874 1.6977 1.7199 1.7309 1.7450 1.7764 1.8063 + 1.8271 1.8480 1.8576 1.8765 1.8871 1.9277 1.9357 1.9483 + 1.9731 1.9944 2.0088 2.0428 2.0647 2.0745 2.1108 2.1276 + 2.1541 2.1772 2.1866 2.2259 2.2374 2.2811 2.3126 2.3295 + 2.3472 2.3621 2.3754 2.3967 2.4143 2.4254 2.4526 2.4869 + 2.5075 2.5368 2.5426 2.5546 2.5741 2.5996 2.6289 2.6380 + 2.6529 2.6966 2.7061 2.7254 2.7336 2.7481 2.7665 2.7787 + 2.7807 2.7926 2.8179 2.8334 2.8552 2.8808 2.9174 2.9387 + 2.9478 2.9876 3.0002 3.0192 3.0786 3.1064 3.1418 3.1504 + 3.1672 3.1846 3.2176 3.2310 3.2512 3.2691 3.2994 3.3246 + 3.3519 3.3665 3.3783 3.4095 3.4185 3.4488 3.4919 3.5116 + 3.5330 3.5548 3.5966 3.6142 3.6321 3.6590 3.7020 3.7670 + 3.8074 3.8302 3.8418 3.9402 3.9552 3.9655 3.9858 4.0411 + 4.0754 4.1134 4.1720 4.2016 4.2148 4.2264 4.3024 4.3625 + 4.4416 4.5677 4.5878 4.6308 4.6484 4.6757 4.7425 4.8048 + 4.8381 4.8661 4.9107 4.9475 4.9546 4.9659 5.1067 5.2003 + 5.3484 5.3968 5.4352 5.4906 5.5608 5.5670 5.5742 5.8364 + 5.8744 5.9646 6.0050 6.0108 6.2097 6.3652 6.3894 6.4032 + 6.4510 6.4629 6.4649 6.5448 6.5467 6.7770 6.8462 6.8734 + 6.8779 7.0604 7.1326 7.2189 7.2347 7.3533 8.2014 22.3950 + 22.5112 22.5853 22.6252 43.5214 43.8706 43.9173 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.333034 0.009784 + 2 O -0.321375 0.148155 + 3 H 0.332092 -0.000212 + 4 H 0.323139 -0.007681 + 5 C -0.415479 0.836138 + 6 C -0.140178 -0.042756 + 7 C -0.266850 0.012828 + 8 C 0.008177 -0.001424 + 9 O -0.475406 0.001534 + 10 H 0.155772 -0.013623 + 11 H 0.162544 -0.015349 + 12 H 0.112668 0.014338 + 13 H 0.123541 0.058389 + 14 H 0.135289 0.000210 + 15 H 0.092927 -0.000656 + 16 H 0.096431 0.000042 + 17 H 0.101791 0.000238 + 18 H 0.307950 0.000047 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.2195 Y 1.7328 Z 0.2273 + Tot 1.7614 + Quadrupole Moments (Debye-Ang) + XX -48.0362 XY -0.8406 YY -43.1269 + XZ -11.8278 YZ -1.9200 ZZ -42.3592 + Octopole Moments (Debye-Ang^2) + XXX -20.0370 XXY 5.2020 XYY 0.0485 + YYY -2.9732 XXZ 1.9035 XYZ 2.4188 + YYZ 0.6316 XZZ -6.9123 YZZ -2.8149 + ZZZ 3.9761 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1103.2516 XXXY 60.5688 XXYY -222.0082 + XYYY 5.4948 YYYY -298.1116 XXXZ -135.6694 + XXYZ -19.9008 XYYZ -4.8255 YYYZ -3.4567 + XXZZ -184.7758 XYZZ 7.9467 YYZZ -62.3457 + XZZZ -13.4508 YZZZ -8.5095 ZZZZ -120.6297 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009824 0.0051136 -0.0000346 0.0072114 -0.0075171 -0.0018883 + 2 -0.0014569 0.0033952 0.0003618 0.0086214 -0.0084826 -0.0010751 + 3 -0.0012258 0.0019741 0.0013677 0.0016620 -0.0023385 -0.0006716 + 7 8 9 10 11 12 + 1 0.0000202 0.0000342 0.0000835 -0.0001756 0.0007055 0.0005697 + 2 -0.0002247 -0.0000250 -0.0000288 -0.0007024 -0.0009821 -0.0007200 + 3 0.0000431 0.0000604 0.0000462 0.0015068 -0.0013217 0.0001823 + 13 14 15 16 17 18 + 1 -0.0032662 0.0001377 -0.0000269 0.0000416 0.0000340 -0.0000601 + 2 0.0014233 -0.0000994 -0.0000291 -0.0000200 -0.0000093 0.0000537 + 3 -0.0013971 -0.0001219 0.0001454 0.0000400 0.0000192 0.0000294 + Max gradient component = 8.621E-03 + RMS gradient = 2.502E-03 + Gradient time: CPU 144.81 s wall 9.31 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 3 E= -384.576861 |G|= 0.018386 S_lin= 0.2823 S_tot= 0.2856 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3688410635 -1.1384503121 0.4559290698 + 2 O -2.6580490109 -0.1855494259 -0.5508049432 + 3 H -3.0494446850 -0.9576792263 1.1048102105 + 4 H -1.9985272395 0.5374337550 -0.3393453379 + 5 C -0.8623845088 1.6761072163 0.0332903333 + 6 C 0.2367275093 0.7915416079 0.4847560487 + 7 C 0.8273319375 -0.1047200453 -0.5991401070 + 8 C 2.0478467767 -0.8740058603 -0.1190939689 + 9 O 3.1092941782 -0.0337919433 0.2952102592 + 10 H -0.8272981185 2.1071541666 -0.9605957196 + 11 H -1.4671382250 2.1952646508 0.7664108791 + 12 H -0.0795679806 0.1753084771 1.3332124963 + 13 H 1.0160635509 1.4608398225 0.8671534460 + 14 H 0.0751480086 -0.8203401531 -0.9422145599 + 15 H 1.1031456778 0.5035136723 -1.4688317151 + 16 H 1.7893729518 -1.4749172378 0.7552235964 + 17 H 2.3812943553 -1.5652191900 -0.9018533685 + 18 H 3.4193511324 0.4600660372 -0.4654485757 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.13316194 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000109 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6476 shell pairs + There are 35250 function pairs ( 44398 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5768287375 1.79e-04 + 2 -384.5786745346 6.33e-05 + 3 -384.5788664121 5.54e-05 + 4 -384.5789821265 1.60e-05 + 5 -384.5790015934 9.58e-06 + 6 -384.5790094267 2.26e-06 + 7 -384.5790100913 8.84e-07 + 8 -384.5790101806 3.42e-07 + 9 -384.5790101937 1.49e-07 + 10 -384.5790101979 8.30e-08 + 11 -384.5790101986 4.19e-08 + 12 -384.5790101989 1.26e-08 + 13 -384.5790101989 4.85e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 610.46s wall 39.00s + = 0.755279756 + SCF energy in the final basis set = -384.5790101989 + Total energy in the final basis set = -384.5790101989 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3000 -19.2915 -19.2486 -10.3276 -10.3084 -10.2910 -10.2837 -1.2269 + -1.1273 -0.9845 -0.9109 -0.8316 -0.7380 -0.6912 -0.6302 -0.5938 + -0.5880 -0.5567 -0.5499 -0.5344 -0.5130 -0.4982 -0.4693 -0.4508 + -0.4340 -0.4106 -0.3930 -0.3731 -0.3641 -0.3036 + -- Virtual -- + 0.1007 0.1080 0.1222 0.1461 0.1488 0.1608 0.1761 0.1928 + 0.1956 0.2017 0.2088 0.2195 0.2441 0.2649 0.2837 0.2990 + 0.3103 0.3121 0.3280 0.3429 0.3828 0.3869 0.4197 0.4373 + 0.4415 0.4513 0.4658 0.4732 0.4774 0.4843 0.4977 0.5004 + 0.5104 0.5159 0.5261 0.5360 0.5439 0.5580 0.5669 0.5843 + 0.5911 0.5974 0.6213 0.6426 0.6529 0.6686 0.6758 0.6960 + 0.7157 0.7384 0.7639 0.7699 0.7854 0.8495 0.8539 0.8925 + 0.8982 0.9163 0.9352 0.9484 0.9654 0.9788 1.0396 1.0517 + 1.0979 1.0998 1.1568 1.1908 1.2087 1.2153 1.2449 1.2651 + 1.2761 1.2807 1.2904 1.3162 1.3721 1.4242 1.4425 1.4739 + 1.5330 1.5577 1.5693 1.6145 1.6199 1.6371 1.6602 1.6650 + 1.6796 1.6919 1.7039 1.7288 1.7452 1.7785 1.8037 1.8233 + 1.8454 1.8586 1.8746 1.8829 1.9267 1.9308 1.9407 1.9731 + 1.9923 2.0022 2.0349 2.0622 2.0736 2.1008 2.1220 2.1417 + 2.1731 2.1768 2.2116 2.2397 2.2608 2.3087 2.3263 2.3444 + 2.3507 2.3666 2.3861 2.4097 2.4266 2.4333 2.4761 2.4987 + 2.5316 2.5339 2.5392 2.5709 2.5825 2.6255 2.6352 2.6431 + 2.6864 2.7032 2.7156 2.7271 2.7475 2.7647 2.7733 2.7823 + 2.7842 2.8179 2.8302 2.8508 2.8702 2.9106 2.9326 2.9446 + 2.9730 2.9871 3.0120 3.0745 3.0868 3.1289 3.1380 3.1423 + 3.1768 3.2034 3.2206 3.2368 3.2521 3.2901 3.3204 3.3426 + 3.3551 3.3669 3.3926 3.4056 3.4389 3.4517 3.4979 3.5040 + 3.5453 3.5876 3.6085 3.6310 3.6471 3.6901 3.7450 3.7878 + 3.8313 3.8384 3.9038 3.9436 3.9603 3.9796 4.0283 4.0693 + 4.1065 4.1632 4.1832 4.2052 4.2167 4.2875 4.3509 4.4345 + 4.5641 4.5776 4.6267 4.6527 4.6682 4.7392 4.8073 4.8368 + 4.8603 4.9086 4.9427 4.9502 4.9653 5.0907 5.1991 5.3481 + 5.4010 5.4350 5.4978 5.5525 5.5609 5.5801 5.8366 5.8746 + 5.9587 5.9860 6.0053 6.2232 6.3527 6.3891 6.3991 6.4431 + 6.4488 6.4653 6.5373 6.5464 6.7771 6.8458 6.8729 6.8793 + 7.0605 7.1245 7.2131 7.2348 7.3582 8.1957 22.3755 22.5049 + 22.5852 22.6252 43.5186 43.8707 43.9081 + + Beta MOs + -- Occupied -- +-19.2999 -19.2878 -19.2485 -10.3277 -10.2979 -10.2914 -10.2835 -1.2222 + -1.1271 -0.9775 -0.9025 -0.8185 -0.7254 -0.6821 -0.6224 -0.5926 + -0.5795 -0.5518 -0.5450 -0.5288 -0.5084 -0.4908 -0.4616 -0.4470 + -0.4290 -0.4090 -0.3832 -0.3676 -0.3626 + -- Virtual -- + -0.0163 0.1011 0.1085 0.1260 0.1475 0.1494 0.1631 0.1794 + 0.1942 0.1964 0.2018 0.2091 0.2209 0.2442 0.2677 0.2868 + 0.3021 0.3115 0.3156 0.3355 0.3560 0.3840 0.3903 0.4228 + 0.4401 0.4429 0.4567 0.4669 0.4773 0.4812 0.4890 0.5009 + 0.5039 0.5167 0.5211 0.5279 0.5371 0.5491 0.5595 0.5693 + 0.5876 0.5939 0.5994 0.6223 0.6451 0.6542 0.6698 0.6782 + 0.6975 0.7168 0.7403 0.7663 0.7805 0.7929 0.8499 0.8608 + 0.8945 0.8991 0.9190 0.9395 0.9523 0.9707 0.9839 1.0415 + 1.0540 1.1015 1.1107 1.1635 1.1936 1.2112 1.2175 1.2518 + 1.2686 1.2810 1.2818 1.2923 1.3206 1.3743 1.4274 1.4450 + 1.4743 1.5353 1.5603 1.5802 1.6202 1.6368 1.6495 1.6637 + 1.6698 1.6853 1.6963 1.7072 1.7299 1.7480 1.7839 1.8053 + 1.8265 1.8478 1.8635 1.8771 1.8850 1.9296 1.9338 1.9449 + 1.9766 1.9938 2.0054 2.0385 2.0642 2.0770 2.1052 2.1264 + 2.1481 2.1750 2.1832 2.2145 2.2422 2.2691 2.3118 2.3282 + 2.3500 2.3537 2.3685 2.3898 2.4123 2.4319 2.4411 2.4784 + 2.5018 2.5345 2.5374 2.5420 2.5730 2.5865 2.6288 2.6363 + 2.6492 2.6941 2.7060 2.7237 2.7298 2.7486 2.7666 2.7773 + 2.7864 2.7907 2.8189 2.8344 2.8561 2.8787 2.9175 2.9390 + 2.9509 2.9837 2.9912 3.0155 3.0810 3.0957 3.1382 3.1446 + 3.1638 3.1817 3.2086 3.2293 3.2420 3.2663 3.2968 3.3259 + 3.3524 3.3626 3.3727 3.4043 3.4116 3.4459 3.4672 3.5021 + 3.5139 3.5531 3.5941 3.6167 3.6351 3.6534 3.6972 3.7527 + 3.7987 3.8332 3.8417 3.9179 3.9547 3.9634 3.9823 4.0348 + 4.0741 4.1148 4.1729 4.1934 4.2116 4.2203 4.2963 4.3560 + 4.4365 4.5712 4.5846 4.6294 4.6568 4.6712 4.7403 4.8133 + 4.8446 4.8626 4.9110 4.9448 4.9515 4.9674 5.0973 5.2032 + 5.3483 5.4042 5.4352 5.5020 5.5574 5.5611 5.5843 5.8367 + 5.8748 5.9613 5.9892 6.0053 6.2256 6.3641 6.3895 6.4039 + 6.4463 6.4536 6.4710 6.5436 6.5467 6.7773 6.8478 6.8735 + 6.8851 7.0606 7.1288 7.2172 7.2349 7.3632 8.1975 22.3904 + 22.5069 22.5852 22.6261 43.5196 43.8708 43.9108 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.335854 0.005496 + 2 O -0.320265 0.103747 + 3 H 0.331593 -0.000079 + 4 H 0.320330 -0.000745 + 5 C -0.428686 0.884891 + 6 C -0.135242 -0.049257 + 7 C -0.269015 0.014662 + 8 C 0.007759 -0.001510 + 9 O -0.475201 0.001649 + 10 H 0.162441 -0.017316 + 11 H 0.167081 -0.018615 + 12 H 0.114897 0.016210 + 13 H 0.124339 0.060983 + 14 H 0.135147 0.000186 + 15 H 0.094205 -0.000693 + 16 H 0.096354 0.000041 + 17 H 0.102091 0.000301 + 18 H 0.308026 0.000049 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1968 Y 1.6891 Z 0.1988 + Tot 1.7121 + Quadrupole Moments (Debye-Ang) + XX -47.9625 XY -0.9091 YY -43.3474 + XZ -11.7970 YZ -1.9418 ZZ -42.3657 + Octopole Moments (Debye-Ang^2) + XXX -20.1994 XXY 5.2593 XYY -0.0569 + YYY -4.2303 XXZ 1.8878 XYZ 2.4594 + YYZ 0.5543 XZZ -6.9526 YZZ -2.9146 + ZZZ 3.7845 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1105.4341 XXXY 59.1419 XXYY -222.6183 + XYYY 4.7324 YYYY -304.4522 XXXZ -136.3996 + XXYZ -20.1062 XYYZ -4.9231 YYYZ -4.0238 + XXZZ -185.4427 XYZZ 7.4041 YYZZ -63.0927 + XZZZ -13.7943 YZZZ -9.1301 ZZZZ -121.2437 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0037067 0.0034437 0.0041634 0.0055132 -0.0025139 -0.0012987 + 2 0.0027705 0.0026857 -0.0000927 0.0036359 -0.0035845 -0.0017412 + 3 0.0013493 0.0013024 -0.0031503 0.0036313 -0.0007435 -0.0005713 + 7 8 9 10 11 12 + 1 -0.0000198 0.0000460 -0.0000059 -0.0007063 -0.0005484 0.0005116 + 2 -0.0006908 -0.0000546 0.0000873 -0.0014195 -0.0014694 -0.0015521 + 3 -0.0001638 0.0000501 0.0000516 0.0004711 -0.0005826 0.0006077 + 13 14 15 16 17 18 + 1 -0.0050601 0.0001946 -0.0000552 0.0000590 0.0000490 -0.0000654 + 2 0.0019896 -0.0005470 0.0000021 -0.0000683 0.0000144 0.0000345 + 3 -0.0022154 -0.0004508 0.0001905 0.0000833 0.0000690 0.0000714 + Max gradient component = 5.513E-03 + RMS gradient = 1.910E-03 + Gradient time: CPU 142.61 s wall 9.08 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.576861 |G| = 0.018386 G.D1 = -0.018386 + IRC --- Point 2 E = -384.579010 |G| = 0.014036 G.D1 = -0.009987 + IRC --- Angle(G1/G2) = 44.64 Deg. Curvature = 0.0560 + IRC --- Minimum along SD direction = 0.328370 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.113937 + IRC --- chosen bisector length : B_len = 0.056968 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3604809180 -1.1494288165 0.4494679197 + 2 O -2.6567480064 -0.1858142380 -0.5502260906 + 3 H -3.0612913975 -0.9566361217 1.1166702839 + 4 H -1.9985491515 0.5457635712 -0.3460251527 + 5 C -0.8715031729 1.6679316251 0.0303446827 + 6 C 0.2363233742 0.7941441261 0.4849215731 + 7 C 0.8274315546 -0.1032518783 -0.5985840198 + 8 C 2.0477904248 -0.8739055432 -0.1191052994 + 9 O 3.1094910882 -0.0341009111 0.2951639578 + 10 H -0.8256800068 2.1096516540 -0.9586750580 + 11 H -1.4640648732 2.1972993392 0.7652052662 + 12 H -0.0797849576 0.1781428199 1.3318877573 + 13 H 1.0233207613 1.4582866439 0.8704016471 + 14 H 0.0748949963 -0.8190081970 -0.9412031953 + 15 H 1.1032437099 0.5034449684 -1.4690564969 + 16 H 1.7892960253 -1.4747673710 0.7550743822 + 17 H 2.3812293219 -1.5652800919 -0.9020071952 + 18 H 3.4194064743 0.4600844327 -0.4655869184 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 319.96034507 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000109 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6476 shell pairs + There are 35250 function pairs ( 44398 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5780265487 1.02e-04 + 2 -384.5783613549 3.98e-05 + 3 -384.5783860982 3.35e-05 + 4 -384.5784169373 7.39e-06 + 5 -384.5784192021 3.46e-06 + 6 -384.5784199562 8.88e-07 + 7 -384.5784200782 2.85e-07 + 8 -384.5784200911 1.33e-07 + 9 -384.5784200925 6.46e-08 + 10 -384.5784200929 2.56e-08 + 11 -384.5784200930 1.39e-08 + 12 -384.5784200930 5.46e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 523.06s wall 33.00s + = 0.755353954 + SCF energy in the final basis set = -384.5784200930 + Total energy in the final basis set = -384.5784200930 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3033 -19.2911 -19.2486 -10.3275 -10.3088 -10.2911 -10.2835 -1.2221 + -1.1272 -0.9798 -0.9105 -0.8314 -0.7381 -0.6910 -0.6265 -0.5936 + -0.5863 -0.5559 -0.5498 -0.5344 -0.5119 -0.4974 -0.4694 -0.4503 + -0.4336 -0.4105 -0.3928 -0.3728 -0.3639 -0.3047 + -- Virtual -- + 0.0983 0.1072 0.1217 0.1456 0.1485 0.1577 0.1762 0.1929 + 0.1956 0.2019 0.2087 0.2193 0.2442 0.2652 0.2830 0.2991 + 0.3105 0.3120 0.3279 0.3428 0.3827 0.3871 0.4194 0.4361 + 0.4415 0.4516 0.4633 0.4708 0.4745 0.4843 0.4975 0.4999 + 0.5104 0.5145 0.5255 0.5361 0.5423 0.5560 0.5656 0.5829 + 0.5902 0.5982 0.6211 0.6429 0.6527 0.6681 0.6749 0.6960 + 0.7166 0.7397 0.7624 0.7693 0.7852 0.8498 0.8567 0.8929 + 0.8985 0.9154 0.9357 0.9471 0.9650 0.9777 1.0408 1.0523 + 1.0968 1.0996 1.1560 1.1925 1.2091 1.2163 1.2431 1.2632 + 1.2762 1.2812 1.2907 1.3167 1.3716 1.4192 1.4415 1.4739 + 1.5335 1.5565 1.5698 1.6157 1.6223 1.6379 1.6600 1.6654 + 1.6786 1.6925 1.7080 1.7335 1.7432 1.7743 1.8037 1.8216 + 1.8449 1.8566 1.8671 1.8788 1.9261 1.9318 1.9384 1.9752 + 1.9924 2.0033 2.0365 2.0611 2.0717 2.1036 2.1219 2.1386 + 2.1718 2.1749 2.2100 2.2334 2.2592 2.3063 2.3255 2.3442 + 2.3514 2.3639 2.3936 2.4094 2.4266 2.4318 2.4765 2.4981 + 2.5312 2.5347 2.5412 2.5708 2.5857 2.6233 2.6310 2.6408 + 2.6796 2.6936 2.7152 2.7191 2.7471 2.7645 2.7718 2.7770 + 2.7814 2.8177 2.8254 2.8476 2.8697 2.8994 2.9297 2.9436 + 2.9702 2.9869 3.0109 3.0741 3.0891 3.1282 3.1419 3.1434 + 3.1769 3.2037 3.2220 3.2388 3.2493 3.2929 3.3195 3.3431 + 3.3545 3.3689 3.3927 3.4052 3.4405 3.4576 3.4981 3.5057 + 3.5438 3.5891 3.6034 3.6288 3.6486 3.6912 3.7482 3.7835 + 3.8060 3.8376 3.9049 3.9423 3.9609 3.9795 4.0254 4.0684 + 4.1044 4.1596 4.1858 4.2016 4.2115 4.2895 4.3512 4.4341 + 4.5609 4.5743 4.6263 4.6475 4.6688 4.7392 4.8069 4.8338 + 4.8608 4.9077 4.9442 4.9511 4.9634 5.0917 5.1912 5.3481 + 5.3925 5.4350 5.4787 5.5491 5.5607 5.5693 5.8365 5.8744 + 5.9299 5.9829 6.0053 6.1515 6.3417 6.3882 6.3940 6.4388 + 6.4465 6.4584 6.5336 6.5463 6.7769 6.8341 6.8718 6.8746 + 7.0606 7.1105 7.1925 7.2346 7.3455 8.1858 22.3763 22.5056 + 22.5839 22.6215 43.5174 43.8707 43.9080 + + Beta MOs + -- Occupied -- +-19.3031 -19.2871 -19.2485 -10.3276 -10.2984 -10.2915 -10.2833 -1.2171 + -1.1271 -0.9724 -0.9021 -0.8183 -0.7255 -0.6821 -0.6179 -0.5925 + -0.5781 -0.5508 -0.5448 -0.5288 -0.5069 -0.4900 -0.4618 -0.4465 + -0.4286 -0.4088 -0.3822 -0.3671 -0.3624 + -- Virtual -- + -0.0180 0.0988 0.1076 0.1255 0.1473 0.1491 0.1601 0.1792 + 0.1944 0.1964 0.2020 0.2090 0.2207 0.2444 0.2680 0.2862 + 0.3023 0.3117 0.3157 0.3354 0.3555 0.3838 0.3907 0.4222 + 0.4389 0.4429 0.4572 0.4639 0.4723 0.4812 0.4896 0.5009 + 0.5032 0.5148 0.5216 0.5274 0.5373 0.5475 0.5579 0.5682 + 0.5862 0.5934 0.6000 0.6221 0.6453 0.6540 0.6695 0.6773 + 0.6974 0.7176 0.7417 0.7647 0.7796 0.7921 0.8502 0.8642 + 0.8949 0.8993 0.9180 0.9403 0.9514 0.9704 0.9825 1.0426 + 1.0546 1.1024 1.1085 1.1624 1.1952 1.2116 1.2186 1.2494 + 1.2673 1.2811 1.2826 1.2932 1.3210 1.3738 1.4224 1.4441 + 1.4743 1.5357 1.5592 1.5805 1.6208 1.6372 1.6510 1.6635 + 1.6704 1.6847 1.6974 1.7116 1.7349 1.7459 1.7798 1.8053 + 1.8250 1.8471 1.8613 1.8682 1.8825 1.9284 1.9352 1.9426 + 1.9792 1.9939 2.0063 2.0401 2.0634 2.0752 2.1077 2.1262 + 2.1435 2.1736 2.1828 2.2136 2.2358 2.2675 2.3097 2.3274 + 2.3489 2.3552 2.3658 2.3971 2.4117 2.4315 2.4402 2.4789 + 2.5013 2.5337 2.5388 2.5439 2.5731 2.5891 2.6270 2.6324 + 2.6446 2.6869 2.6984 2.7165 2.7274 2.7482 2.7667 2.7763 + 2.7822 2.7871 2.8186 2.8292 2.8526 2.8777 2.9067 2.9375 + 2.9494 2.9818 2.9904 3.0140 3.0798 3.0991 3.1387 3.1464 + 3.1644 3.1826 3.2088 3.2297 3.2447 3.2650 3.2985 3.3250 + 3.3522 3.3624 3.3743 3.4033 3.4117 3.4460 3.4747 3.5028 + 3.5156 3.5515 3.5950 3.6130 3.6324 3.6543 3.6985 3.7562 + 3.7896 3.8119 3.8408 3.9199 3.9538 3.9640 3.9819 4.0322 + 4.0732 4.1119 4.1700 4.1964 4.2056 4.2171 4.2984 4.3566 + 4.4363 4.5688 4.5810 4.6291 4.6512 4.6717 4.7403 4.8128 + 4.8416 4.8630 4.9104 4.9459 4.9526 4.9657 5.0982 5.1956 + 5.3483 5.3955 5.4351 5.4829 5.5549 5.5609 5.5738 5.8366 + 5.8746 5.9322 5.9866 6.0053 6.1531 6.3543 6.3888 6.3991 + 6.4420 6.4525 6.4641 6.5406 6.5465 6.7771 6.8360 6.8736 + 6.8798 7.0607 7.1144 7.1972 7.2347 7.3514 8.1877 22.3910 + 22.5077 22.5839 22.6223 43.5185 43.8708 43.9109 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.336317 0.005907 + 2 O -0.322505 0.111917 + 3 H 0.334443 -0.000121 + 4 H 0.321644 -0.002270 + 5 C -0.424623 0.875447 + 6 C -0.136685 -0.048543 + 7 C -0.268576 0.014401 + 8 C 0.007798 -0.001442 + 9 O -0.475375 0.001663 + 10 H 0.160740 -0.016033 + 11 H 0.165883 -0.017538 + 12 H 0.113794 0.015882 + 13 H 0.124525 0.060914 + 14 H 0.135072 0.000120 + 15 H 0.093686 -0.000695 + 16 H 0.096401 0.000040 + 17 H 0.101999 0.000303 + 18 H 0.308096 0.000047 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1896 Y 1.7095 Z 0.2167 + Tot 1.7336 + Quadrupole Moments (Debye-Ang) + XX -47.9290 XY -0.9202 YY -43.3290 + XZ -11.8498 YZ -1.9564 ZZ -42.3777 + Octopole Moments (Debye-Ang^2) + XXX -20.3320 XXY 5.3721 XYY 0.0142 + YYY -3.7250 XXZ 2.1441 XYZ 2.5318 + YYZ 0.5859 XZZ -6.9699 YZZ -2.8361 + ZZZ 3.9097 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1104.7242 XXXY 58.8309 XXYY -222.8850 + XYYY 4.1695 YYYY -304.0532 XXXZ -137.3549 + XXYZ -20.3049 XYYZ -5.0005 YYYZ -3.9323 + XXZZ -185.1624 XYZZ 7.3772 YYZZ -63.1383 + XZZZ -14.0913 YZZZ -9.0037 ZZZZ -121.2998 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0167070 0.0030385 -0.0156981 0.0054987 -0.0053922 -0.0026300 + 2 -0.0063865 0.0040731 0.0062454 0.0053631 -0.0051243 -0.0017237 + 3 -0.0151630 0.0017334 0.0142143 0.0023035 -0.0012630 -0.0002553 + 7 8 9 10 11 12 + 1 0.0001114 0.0001943 -0.0001960 -0.0003966 0.0002272 0.0006467 + 2 -0.0001093 -0.0002410 -0.0000652 -0.0011109 -0.0013969 -0.0008606 + 3 -0.0001906 0.0001377 0.0001540 0.0007064 -0.0009286 -0.0001093 + 13 14 15 16 17 18 + 1 -0.0024030 0.0001370 -0.0000968 0.0000948 0.0001590 -0.0000020 + 2 0.0021107 -0.0006193 -0.0001757 -0.0000261 -0.0000923 0.0001396 + 3 -0.0010591 -0.0004751 0.0002472 0.0000164 0.0000199 -0.0000888 + Max gradient component = 1.671E-02 + RMS gradient = 4.745E-03 + Gradient time: CPU 139.86 s wall 8.82 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.579010 G.B = -0.005331 + IRC --- bisector search: b = 0.056968 E = -384.578420 G.B = 0.025200 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 9.678260152820979E-003 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3674207746 -1.1403154289 0.4548313976 + 2 O -2.6578279858 -0.1855944143 -0.5507066031 + 3 H -3.0514572999 -0.9575020153 1.1068250953 + 4 H -1.9985309621 0.5388488913 -0.3404801586 + 5 C -0.8639336610 1.6747182810 0.0327899024 + 6 C 0.2366588516 0.7919837447 0.4847841694 + 7 C 0.8273488613 -0.1044706212 -0.5990456344 + 8 C 2.0478372032 -0.8739888176 -0.1190958938 + 9 O 3.1093276309 -0.0338444332 0.2952023931 + 10 H -0.8270232206 2.1075784599 -0.9602694221 + 11 H -1.4666160992 2.1956103201 0.7662060598 + 12 H -0.0796048424 0.1757899981 1.3329874390 + 13 H 1.0172964643 1.4604060679 0.8677052766 + 14 H 0.0751050248 -0.8201138697 -0.9420427412 + 15 H 1.1031623322 0.5035020003 -1.4688699028 + 16 H 1.7893598829 -1.4748917772 0.7551982467 + 17 H 2.3812833069 -1.5652295365 -0.9018795018 + 18 H 3.4193605343 0.4600691624 -0.4654720785 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.10359332 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000109 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6476 shell pairs + There are 35250 function pairs ( 44398 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5787645279 8.39e-05 + 2 -384.5789945025 3.30e-05 + 3 -384.5790121917 2.73e-05 + 4 -384.5790326373 6.09e-06 + 5 -384.5790341929 2.86e-06 + 6 -384.5790347038 7.38e-07 + 7 -384.5790347874 2.33e-07 + 8 -384.5790347959 1.08e-07 + 9 -384.5790347968 5.23e-08 + 10 -384.5790347971 2.06e-08 + 11 -384.5790347971 1.11e-08 + 12 -384.5790347971 4.36e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 484.02s wall 30.00s + = 0.755291358 + SCF energy in the final basis set = -384.5790347971 + Total energy in the final basis set = -384.5790347971 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3006 -19.2914 -19.2486 -10.3276 -10.3084 -10.2910 -10.2837 -1.2260 + -1.1273 -0.9837 -0.9108 -0.8316 -0.7380 -0.6912 -0.6295 -0.5938 + -0.5877 -0.5566 -0.5499 -0.5344 -0.5128 -0.4981 -0.4693 -0.4508 + -0.4339 -0.4106 -0.3929 -0.3730 -0.3640 -0.3038 + -- Virtual -- + 0.1004 0.1079 0.1221 0.1460 0.1488 0.1603 0.1761 0.1929 + 0.1956 0.2017 0.2088 0.2195 0.2441 0.2649 0.2836 0.2991 + 0.3103 0.3121 0.3280 0.3429 0.3828 0.3869 0.4197 0.4371 + 0.4415 0.4513 0.4655 0.4731 0.4766 0.4843 0.4976 0.5003 + 0.5104 0.5156 0.5260 0.5360 0.5436 0.5576 0.5666 0.5840 + 0.5909 0.5975 0.6213 0.6426 0.6528 0.6685 0.6757 0.6960 + 0.7159 0.7386 0.7636 0.7698 0.7853 0.8496 0.8544 0.8926 + 0.8983 0.9162 0.9353 0.9482 0.9654 0.9786 1.0398 1.0518 + 1.0980 1.0995 1.1567 1.1911 1.2088 1.2154 1.2446 1.2648 + 1.2761 1.2807 1.2904 1.3163 1.3720 1.4234 1.4423 1.4739 + 1.5331 1.5575 1.5693 1.6147 1.6202 1.6372 1.6602 1.6651 + 1.6794 1.6920 1.7048 1.7296 1.7448 1.7778 1.8037 1.8230 + 1.8454 1.8583 1.8738 1.8818 1.9266 1.9309 1.9403 1.9735 + 1.9923 2.0024 2.0351 2.0620 2.0732 2.1013 2.1220 2.1415 + 2.1730 2.1762 2.2114 2.2385 2.2605 2.3085 2.3262 2.3446 + 2.3506 2.3662 2.3873 2.4096 2.4266 2.4330 2.4761 2.4986 + 2.5316 2.5340 2.5396 2.5710 2.5830 2.6252 2.6349 2.6428 + 2.6855 2.7020 2.7162 2.7243 2.7474 2.7647 2.7730 2.7819 + 2.7826 2.8178 2.8292 2.8503 2.8701 2.9085 2.9321 2.9444 + 2.9725 2.9871 3.0118 3.0745 3.0871 3.1288 3.1387 3.1424 + 3.1768 3.2035 3.2208 3.2371 3.2516 3.2906 3.3202 3.3429 + 3.3549 3.3672 3.3925 3.4055 3.4393 3.4526 3.4979 3.5042 + 3.5451 3.5878 3.6077 3.6306 3.6473 3.6903 3.7456 3.7877 + 3.8265 3.8383 3.9038 3.9434 3.9604 3.9796 4.0278 4.0692 + 4.1062 4.1627 4.1836 4.2048 4.2155 4.2879 4.3509 4.4345 + 4.5637 4.5770 4.6267 4.6518 4.6683 4.7392 4.8073 4.8363 + 4.8604 4.9085 4.9430 4.9503 4.9649 5.0908 5.1977 5.3481 + 5.3996 5.4350 5.4946 5.5518 5.5609 5.5783 5.8365 5.8746 + 5.9548 5.9851 6.0053 6.2107 6.3506 6.3890 6.3980 6.4424 + 6.4484 6.4641 6.5367 6.5463 6.7771 6.8438 6.8729 6.8784 + 7.0605 7.1224 7.2091 7.2347 7.3560 8.1940 22.3757 22.5051 + 22.5849 22.6246 43.5185 43.8707 43.9082 + + Beta MOs + -- Occupied -- +-19.3005 -19.2877 -19.2485 -10.3276 -10.2980 -10.2914 -10.2835 -1.2213 + -1.1271 -0.9766 -0.9024 -0.8185 -0.7254 -0.6821 -0.6217 -0.5926 + -0.5793 -0.5516 -0.5450 -0.5288 -0.5082 -0.4907 -0.4616 -0.4470 + -0.4289 -0.4090 -0.3830 -0.3675 -0.3626 + -- Virtual -- + -0.0166 0.1008 0.1083 0.1259 0.1475 0.1494 0.1626 0.1794 + 0.1943 0.1964 0.2018 0.2091 0.2209 0.2443 0.2678 0.2867 + 0.3021 0.3115 0.3156 0.3355 0.3559 0.3840 0.3904 0.4227 + 0.4399 0.4429 0.4568 0.4665 0.4764 0.4812 0.4891 0.5009 + 0.5038 0.5163 0.5211 0.5278 0.5372 0.5489 0.5592 0.5691 + 0.5874 0.5938 0.5995 0.6223 0.6451 0.6542 0.6698 0.6781 + 0.6975 0.7169 0.7406 0.7660 0.7804 0.7927 0.8500 0.8614 + 0.8945 0.8992 0.9188 0.9396 0.9521 0.9706 0.9837 1.0417 + 1.0541 1.1016 1.1103 1.1633 1.1938 1.2113 1.2177 1.2514 + 1.2683 1.2811 1.2819 1.2924 1.3207 1.3743 1.4265 1.4448 + 1.4743 1.5354 1.5601 1.5802 1.6203 1.6369 1.6497 1.6636 + 1.6699 1.6852 1.6966 1.7082 1.7307 1.7476 1.7832 1.8053 + 1.8263 1.8477 1.8631 1.8759 1.8843 1.9294 1.9340 1.9445 + 1.9771 1.9938 2.0056 2.0387 2.0641 2.0767 2.1056 2.1264 + 2.1476 2.1748 2.1831 2.2144 2.2409 2.2688 2.3116 2.3281 + 2.3501 2.3537 2.3680 2.3910 2.4121 2.4319 2.4409 2.4784 + 2.5017 2.5343 2.5377 2.5424 2.5730 2.5869 2.6285 2.6361 + 2.6487 2.6932 2.7050 2.7239 2.7269 2.7485 2.7666 2.7771 + 2.7858 2.7895 2.8188 2.8334 2.8556 2.8786 2.9154 2.9387 + 2.9506 2.9834 2.9910 3.0152 3.0808 3.0962 3.1384 3.1449 + 3.1639 3.1819 3.2087 3.2294 3.2425 3.2660 3.2970 3.3257 + 3.3526 3.3625 3.3730 3.4040 3.4116 3.4459 3.4685 3.5022 + 3.5142 3.5528 3.5942 3.6161 3.6346 3.6535 3.6975 3.7533 + 3.7983 3.8286 3.8415 3.9181 3.9545 3.9635 3.9822 4.0343 + 4.0739 4.1143 4.1725 4.1940 4.2108 4.2194 4.2967 4.3561 + 4.4365 4.5709 4.5839 4.6294 4.6558 4.6713 4.7403 4.8133 + 4.8441 4.8627 4.9109 4.9450 4.9516 4.9671 5.0975 5.2018 + 5.3483 5.4028 5.4352 5.4988 5.5568 5.5611 5.5826 5.8367 + 5.8747 5.9573 5.9884 6.0053 6.2129 6.3623 6.3893 6.4028 + 6.4456 6.4534 6.4698 6.5431 6.5466 6.7773 6.8457 6.8735 + 6.8842 7.0606 7.1267 7.2133 7.2348 7.3612 8.1958 22.3906 + 22.5071 22.5850 22.6255 43.5196 43.8708 43.9109 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.336105 0.005563 + 2 O -0.320663 0.105099 + 3 H 0.332253 -0.000085 + 4 H 0.320553 -0.001000 + 5 C -0.428002 0.883318 + 6 C -0.135478 -0.049142 + 7 C -0.268939 0.014618 + 8 C 0.007764 -0.001498 + 9 O -0.475231 0.001651 + 10 H 0.162157 -0.017099 + 11 H 0.166888 -0.018431 + 12 H 0.114708 0.016155 + 13 H 0.124365 0.060980 + 14 H 0.135138 0.000175 + 15 H 0.094114 -0.000693 + 16 H 0.096363 0.000041 + 17 H 0.102076 0.000301 + 18 H 0.308038 0.000049 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1957 Y 1.6927 Z 0.2020 + Tot 1.7160 + Quadrupole Moments (Debye-Ang) + XX -47.9572 XY -0.9112 YY -43.3438 + XZ -11.8064 YZ -1.9444 ZZ -42.3676 + Octopole Moments (Debye-Ang^2) + XXX -20.2202 XXY 5.2786 XYY -0.0450 + YYY -4.1425 XXZ 1.9326 XYZ 2.4721 + YYZ 0.5599 XZZ -6.9557 YZZ -2.9012 + ZZZ 3.8061 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1105.3197 XXXY 59.0888 XXYY -222.6626 + XYYY 4.6350 YYYY -304.3787 XXXZ -136.5657 + XXYZ -20.1410 XYYZ -4.9370 YYYZ -4.0083 + XXZZ -185.3948 XYZZ 7.3997 YYZZ -63.0991 + XZZZ -13.8457 YZZZ -9.1088 ZZZZ -121.2522 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000383 0.0033697 0.0005095 0.0055204 -0.0030042 -0.0015274 + 2 0.0011660 0.0029094 0.0010364 0.0039387 -0.0038310 -0.0017427 + 3 -0.0017220 0.0013805 0.0000624 0.0034060 -0.0008343 -0.0005189 + 7 8 9 10 11 12 + 1 0.0000028 0.0000713 -0.0000383 -0.0006559 -0.0004138 0.0005347 + 2 -0.0005917 -0.0000865 0.0000613 -0.0013728 -0.0014635 -0.0014353 + 3 -0.0001680 0.0000648 0.0000690 0.0005179 -0.0006474 0.0004864 + 13 14 15 16 17 18 + 1 -0.0046079 0.0001850 -0.0000623 0.0000651 0.0000677 -0.0000547 + 2 0.0020117 -0.0005594 -0.0000282 -0.0000611 -0.0000037 0.0000524 + 3 -0.0020184 -0.0004550 0.0002002 0.0000719 0.0000607 0.0000442 + Max gradient component = 5.520E-03 + RMS gradient = 1.685E-03 + Gradient time: CPU 118.27 s wall 7.53 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 4 E= -384.579035 |G|= 0.012381 S_lin= 0.4109 S_tot= 0.4322 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3676666080 -1.1477903086 0.4658708937 + 2 O -2.6794310578 -0.2042463925 -0.5595568415 + 3 H -3.0547234377 -0.9641460056 1.1064251377 + 4 H -2.0339221189 0.5135980468 -0.3623155949 + 5 C -0.8446738401 1.6992787363 0.0381384799 + 6 C 0.2464511535 0.8031561437 0.4881106633 + 7 C 0.8273307228 -0.1006773667 -0.5979685191 + 8 C 2.0473802631 -0.8734345712 -0.1195115958 + 9 O 3.1095730347 -0.0342377054 0.2947600372 + 10 H -0.8228182797 2.1163792721 -0.9635895421 + 11 H -1.4639630013 2.2049926888 0.7703564105 + 12 H -0.0830329128 0.1849914049 1.3298694772 + 13 H 1.0468376271 1.4475094912 0.8806448248 + 14 H 0.0739192543 -0.8165278036 -0.9391258570 + 15 H 1.1035618834 0.5036827831 -1.4701534768 + 16 H 1.7889425757 -1.4745000938 0.7547371642 + 17 H 2.3808490035 -1.5652055740 -0.9022684734 + 18 H 3.4197109850 0.4597332659 -0.4657551444 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 319.14530528 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6473 shell pairs + There are 35237 function pairs ( 44385 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5794278361 1.31e-04 + 2 -384.5803459916 4.30e-05 + 3 -384.5804224640 3.87e-05 + 4 -384.5804729596 1.04e-05 + 5 -384.5804796843 5.73e-06 + 6 -384.5804824055 1.49e-06 + 7 -384.5804826878 5.73e-07 + 8 -384.5804827279 2.27e-07 + 9 -384.5804827332 9.68e-08 + 10 -384.5804827347 6.20e-08 + 11 -384.5804827351 2.79e-08 + 12 -384.5804827352 8.14e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 425.29s wall 27.00s + = 0.755049670 + SCF energy in the final basis set = -384.5804827352 + Total energy in the final basis set = -384.5804827352 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3015 -19.2931 -19.2486 -10.3276 -10.3083 -10.2909 -10.2837 -1.2243 + -1.1273 -0.9890 -0.9095 -0.8304 -0.7369 -0.6904 -0.6286 -0.5934 + -0.5870 -0.5569 -0.5496 -0.5342 -0.5126 -0.4977 -0.4690 -0.4504 + -0.4332 -0.4101 -0.3944 -0.3752 -0.3642 -0.3039 + -- Virtual -- + 0.0990 0.1069 0.1203 0.1439 0.1487 0.1595 0.1758 0.1925 + 0.1957 0.2025 0.2085 0.2193 0.2437 0.2627 0.2810 0.2993 + 0.3094 0.3121 0.3289 0.3419 0.3828 0.3858 0.4189 0.4377 + 0.4419 0.4498 0.4666 0.4710 0.4772 0.4834 0.4978 0.5006 + 0.5094 0.5151 0.5261 0.5359 0.5428 0.5580 0.5668 0.5831 + 0.5919 0.5986 0.6195 0.6431 0.6529 0.6692 0.6739 0.6972 + 0.7145 0.7366 0.7600 0.7701 0.7835 0.8470 0.8522 0.8920 + 0.9001 0.9161 0.9341 0.9450 0.9648 0.9777 1.0389 1.0502 + 1.0965 1.0971 1.1572 1.1885 1.2073 1.2132 1.2422 1.2620 + 1.2763 1.2782 1.2877 1.3152 1.3719 1.4194 1.4407 1.4730 + 1.5320 1.5567 1.5670 1.6004 1.6161 1.6370 1.6588 1.6649 + 1.6792 1.6922 1.7019 1.7290 1.7442 1.7785 1.8038 1.8206 + 1.8463 1.8592 1.8657 1.8801 1.9256 1.9303 1.9352 1.9763 + 1.9905 1.9999 2.0318 2.0623 2.0738 2.0976 2.1195 2.1340 + 2.1708 2.1755 2.2038 2.2412 2.2509 2.3081 2.3239 2.3402 + 2.3489 2.3595 2.3810 2.4081 2.4134 2.4324 2.4706 2.4909 + 2.5242 2.5288 2.5344 2.5703 2.5789 2.6197 2.6327 2.6457 + 2.6783 2.7004 2.7108 2.7272 2.7470 2.7640 2.7676 2.7796 + 2.7854 2.8163 2.8247 2.8495 2.8621 2.9005 2.9335 2.9447 + 2.9571 2.9847 3.0091 3.0743 3.0851 3.1253 3.1311 3.1413 + 3.1759 3.1928 3.2135 3.2358 3.2498 3.2887 3.3204 3.3354 + 3.3495 3.3607 3.3838 3.4010 3.4182 3.4446 3.4899 3.4997 + 3.5400 3.5872 3.6038 3.6303 3.6466 3.6855 3.7381 3.7772 + 3.8276 3.8367 3.8888 3.9441 3.9601 3.9770 4.0170 4.0688 + 4.0981 4.1570 4.1779 4.1905 4.2075 4.2850 4.3456 4.4296 + 4.5564 4.5711 4.6222 4.6485 4.6680 4.7365 4.8113 4.8372 + 4.8615 4.9100 4.9446 4.9506 4.9671 5.0854 5.2058 5.3481 + 5.3996 5.4350 5.4975 5.5422 5.5608 5.5719 5.8366 5.8744 + 5.9297 5.9551 6.0052 6.2174 6.3451 6.3891 6.3964 6.4301 + 6.4376 6.4577 6.5336 6.5462 6.7772 6.8382 6.8725 6.8764 + 7.0609 7.1011 7.1991 7.2350 7.3509 8.1516 22.3656 22.5011 + 22.5822 22.6172 43.5020 43.8705 43.8908 + + Beta MOs + -- Occupied -- +-19.3015 -19.2901 -19.2485 -10.3276 -10.2977 -10.2914 -10.2836 -1.2205 + -1.1271 -0.9834 -0.9011 -0.8171 -0.7242 -0.6809 -0.6222 -0.5923 + -0.5796 -0.5525 -0.5447 -0.5285 -0.5089 -0.4903 -0.4612 -0.4465 + -0.4283 -0.4086 -0.3872 -0.3708 -0.3626 + -- Virtual -- + -0.0143 0.0996 0.1074 0.1239 0.1459 0.1491 0.1615 0.1786 + 0.1939 0.1963 0.2025 0.2088 0.2209 0.2440 0.2663 0.2844 + 0.3018 0.3118 0.3138 0.3366 0.3559 0.3840 0.3894 0.4225 + 0.4406 0.4428 0.4559 0.4680 0.4761 0.4797 0.4864 0.5004 + 0.5043 0.5157 0.5200 0.5279 0.5370 0.5477 0.5591 0.5690 + 0.5865 0.5945 0.6005 0.6205 0.6457 0.6543 0.6704 0.6760 + 0.6988 0.7159 0.7384 0.7629 0.7809 0.7901 0.8491 0.8564 + 0.8943 0.9011 0.9190 0.9382 0.9488 0.9707 0.9829 1.0410 + 1.0525 1.0994 1.1079 1.1647 1.1912 1.2101 1.2152 1.2488 + 1.2654 1.2789 1.2814 1.2897 1.3194 1.3744 1.4227 1.4427 + 1.4734 1.5348 1.5599 1.5780 1.6193 1.6363 1.6399 1.6622 + 1.6673 1.6839 1.6961 1.7032 1.7299 1.7469 1.7828 1.8053 + 1.8238 1.8483 1.8635 1.8687 1.8820 1.9290 1.9328 1.9388 + 1.9800 1.9918 2.0030 2.0351 2.0639 2.0764 2.1035 2.1236 + 2.1415 2.1732 2.1807 2.2062 2.2434 2.2584 2.3111 2.3260 + 2.3454 2.3518 2.3616 2.3840 2.4107 2.4224 2.4372 2.4729 + 2.4945 2.5270 2.5332 2.5361 2.5716 2.5832 2.6229 2.6337 + 2.6521 2.6858 2.7027 2.7196 2.7297 2.7482 2.7674 2.7710 + 2.7849 2.7901 2.8179 2.8287 2.8533 2.8715 2.9066 2.9388 + 2.9520 2.9685 2.9880 3.0115 3.0815 3.0925 3.1333 3.1434 + 3.1624 3.1800 3.1978 3.2244 3.2384 3.2652 3.2964 3.3264 + 3.3463 3.3583 3.3695 3.3927 3.4102 3.4349 3.4478 3.4945 + 3.5081 3.5466 3.5936 3.6130 3.6347 3.6519 3.6939 3.7471 + 3.7887 3.8294 3.8401 3.9005 3.9548 3.9631 3.9787 4.0243 + 4.0727 4.1065 4.1651 4.1865 4.1927 4.2167 4.2936 4.3505 + 4.4315 4.5648 4.5773 4.6248 4.6523 4.6704 4.7377 4.8179 + 4.8448 4.8633 4.9119 4.9460 4.9518 4.9689 5.0921 5.2092 + 5.3482 5.4021 5.4351 5.5001 5.5467 5.5611 5.5753 5.8367 + 5.8745 5.9315 5.9576 6.0053 6.2195 6.3539 6.3895 6.4001 + 6.4335 6.4410 6.4621 6.5384 6.5465 6.7774 6.8398 6.8735 + 6.8803 7.0611 7.1045 7.2023 7.2351 7.3550 8.1530 22.3812 + 22.5028 22.5822 22.6180 43.5028 43.8706 43.8930 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.336430 0.003032 + 2 O -0.319060 0.080544 + 3 H 0.332611 -0.000010 + 4 H 0.318671 0.003666 + 5 C -0.432631 0.910148 + 6 C -0.135661 -0.054564 + 7 C -0.269043 0.015895 + 8 C 0.007114 -0.001392 + 9 O -0.475303 0.001775 + 10 H 0.164904 -0.018786 + 11 H 0.168237 -0.020033 + 12 H 0.115299 0.017511 + 13 H 0.125681 0.062428 + 14 H 0.134533 0.000036 + 15 H 0.094347 -0.000713 + 16 H 0.096360 0.000034 + 17 H 0.102179 0.000384 + 18 H 0.308192 0.000045 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1465 Y 1.6585 Z 0.1698 + Tot 1.6736 + Quadrupole Moments (Debye-Ang) + XX -47.8111 XY -0.9758 YY -43.5509 + XZ -11.7441 YZ -1.9934 ZZ -42.3731 + Octopole Moments (Debye-Ang^2) + XXX -20.4508 XXY 5.4641 XYY -0.0679 + YYY -4.9344 XXZ 1.9245 XYZ 2.6415 + YYZ 0.4961 XZZ -7.0200 YZZ -2.9442 + ZZZ 3.6290 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1108.9469 XXXY 56.9130 XXYY -223.8229 + XYYY 2.9918 YYYY -310.4415 XXXZ -137.2827 + XXYZ -20.5986 XYYZ -5.1104 YYYZ -4.3378 + XXZZ -186.0081 XYZZ 6.7672 YYZZ -63.9857 + XZZZ -14.1971 YZZZ -9.4546 ZZZZ -122.1469 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0023044 0.0053213 0.0042913 0.0002807 -0.0022707 -0.0021605 + 2 -0.0019229 0.0104372 0.0003280 -0.0014060 -0.0027815 -0.0010903 + 3 0.0060400 -0.0015714 -0.0037731 0.0016777 -0.0003609 -0.0003412 + 7 8 9 10 11 12 + 1 -0.0002411 0.0001612 -0.0002163 -0.0006326 -0.0010662 0.0004336 + 2 -0.0006300 -0.0002442 0.0001766 -0.0011627 -0.0010665 -0.0014845 + 3 -0.0002132 0.0000580 0.0000178 -0.0006763 0.0003503 0.0001978 + 13 14 15 16 17 18 + 1 -0.0021891 0.0003584 -0.0001020 0.0001142 0.0002991 -0.0000768 + 2 0.0022598 -0.0009821 -0.0001318 -0.0001154 -0.0001983 0.0000147 + 3 -0.0009855 -0.0007996 0.0001836 0.0000719 0.0000212 0.0001028 + Max gradient component = 1.044E-02 + RMS gradient = 2.204E-03 + Gradient time: CPU 127.90 s wall 8.05 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.579035 |G| = 0.012381 G.D1 = -0.012381 + IRC --- Point 2 E = -384.580483 |G| = 0.016198 G.D1 = -0.006835 + IRC --- Angle(G1/G2) = 65.04 Deg. Curvature = 0.0370 + IRC --- Minimum along SD direction = 0.334853 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.161281 + IRC --- chosen bisector length : B_len = 0.080640 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3618975314 -1.1393414951 0.4455521909 + 2 O -2.6816675186 -0.2204933289 -0.5512815727 + 3 H -3.0636047716 -0.9616276951 1.1158699600 + 4 H -2.0169141939 0.5296685234 -0.3555085037 + 5 C -0.8487401604 1.6938136295 0.0363484855 + 6 C 0.2468485725 0.8002412878 0.4872834506 + 7 C 0.8279306140 -0.1010302695 -0.5979845800 + 8 C 2.0472138727 -0.8731132819 -0.1194459587 + 9 O 3.1099803513 -0.0344738534 0.2949377141 + 10 H -0.8233707614 2.1148276925 -0.9602725528 + 11 H -1.4626772222 2.2029146684 0.7674229042 + 12 H -0.0823813268 0.1840280621 1.3309438425 + 13 H 1.0374307079 1.4484209758 0.8765895748 + 14 H 0.0736341026 -0.8159146406 -0.9386252574 + 15 H 1.1036120093 0.5039154026 -1.4699616543 + 16 H 1.7888712993 -1.4744131104 0.7547914943 + 17 H 2.3803332640 -1.5647316971 -0.9021259612 + 18 H 3.4197239394 0.4598651413 -0.4658655325 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 319.69435243 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6475 shell pairs + There are 35249 function pairs ( 44397 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5773082749 1.94e-04 + 2 -384.5787027357 5.53e-05 + 3 -384.5787916159 4.06e-05 + 4 -384.5788455133 9.34e-06 + 5 -384.5788517117 5.32e-06 + 6 -384.5788535301 2.44e-06 + 7 -384.5788541586 6.19e-07 + 8 -384.5788542265 1.64e-07 + 9 -384.5788542292 8.01e-08 + 10 -384.5788542297 3.51e-08 + 11 -384.5788542298 1.70e-08 + 12 -384.5788542298 7.98e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 530.58s wall 34.00s + = 0.755400075 + SCF energy in the final basis set = -384.5788542298 + Total energy in the final basis set = -384.5788542298 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3011 -19.2909 -19.2487 -10.3276 -10.3091 -10.2908 -10.2837 -1.2329 + -1.1273 -0.9711 -0.9103 -0.8311 -0.7378 -0.6912 -0.6282 -0.5937 + -0.5881 -0.5572 -0.5500 -0.5347 -0.5154 -0.4982 -0.4692 -0.4509 + -0.4337 -0.4104 -0.3896 -0.3680 -0.3641 -0.3032 + -- Virtual -- + 0.1005 0.1084 0.1248 0.1483 0.1505 0.1626 0.1780 0.1929 + 0.1957 0.2023 0.2084 0.2193 0.2437 0.2617 0.2811 0.2977 + 0.3092 0.3121 0.3285 0.3427 0.3826 0.3859 0.4182 0.4373 + 0.4410 0.4490 0.4637 0.4674 0.4743 0.4835 0.4979 0.5005 + 0.5099 0.5133 0.5254 0.5362 0.5405 0.5559 0.5659 0.5818 + 0.5924 0.5986 0.6189 0.6435 0.6530 0.6676 0.6737 0.6970 + 0.7164 0.7370 0.7620 0.7683 0.7834 0.8477 0.8535 0.8931 + 0.8997 0.9157 0.9341 0.9449 0.9650 0.9771 1.0392 1.0501 + 1.0959 1.0968 1.1571 1.1910 1.2075 1.2122 1.2429 1.2631 + 1.2766 1.2783 1.2905 1.3167 1.3717 1.4185 1.4401 1.4731 + 1.5318 1.5564 1.5672 1.6019 1.6153 1.6366 1.6584 1.6640 + 1.6783 1.6924 1.7049 1.7352 1.7450 1.7806 1.8036 1.8239 + 1.8463 1.8599 1.8814 1.8888 1.9268 1.9323 1.9378 1.9775 + 1.9917 2.0007 2.0339 2.0599 2.0737 2.1006 2.1240 2.1373 + 2.1727 2.1788 2.2042 2.2359 2.2557 2.3123 2.3255 2.3412 + 2.3495 2.3629 2.3931 2.4097 2.4187 2.4336 2.4729 2.4924 + 2.5294 2.5337 2.5379 2.5736 2.5805 2.6268 2.6315 2.6418 + 2.6774 2.6936 2.7119 2.7161 2.7471 2.7666 2.7746 2.7767 + 2.7844 2.8175 2.8266 2.8534 2.8670 2.9051 2.9332 2.9407 + 2.9570 2.9865 3.0136 3.0748 3.0860 3.1261 3.1320 3.1405 + 3.1762 3.1952 3.2169 3.2362 3.2498 3.2889 3.3190 3.3362 + 3.3501 3.3629 3.3844 3.4000 3.4177 3.4444 3.4896 3.4992 + 3.5414 3.5885 3.6049 3.6307 3.6472 3.6852 3.7386 3.7739 + 3.8042 3.8375 3.8859 3.9437 3.9597 3.9769 4.0175 4.0688 + 4.1008 4.1584 4.1804 4.2070 4.2492 4.2880 4.3482 4.4318 + 4.5619 4.5736 4.6248 4.6496 4.6680 4.7378 4.8105 4.8382 + 4.8516 4.9011 4.9245 4.9491 4.9660 5.0831 5.1685 5.3480 + 5.3951 5.4350 5.4776 5.5590 5.5606 5.5927 5.8362 5.8745 + 5.9751 6.0049 6.0191 6.1683 6.2883 6.3880 6.3944 6.4539 + 6.4624 6.4795 6.5369 6.5461 6.7771 6.8484 6.8734 6.8848 + 7.0608 7.1559 7.2077 7.2346 7.3731 8.2854 22.3735 22.5030 + 22.5847 22.6239 43.5353 43.8709 43.9240 + + Beta MOs + -- Occupied -- +-19.3010 -19.2873 -19.2486 -10.3276 -10.2987 -10.2912 -10.2835 -1.2284 + -1.1272 -0.9645 -0.9020 -0.8179 -0.7251 -0.6822 -0.6210 -0.5925 + -0.5801 -0.5524 -0.5451 -0.5291 -0.5110 -0.4908 -0.4615 -0.4472 + -0.4287 -0.4089 -0.3792 -0.3627 -0.3621 + -- Virtual -- + -0.0174 0.1008 0.1087 0.1286 0.1485 0.1513 0.1656 0.1820 + 0.1942 0.1968 0.2025 0.2088 0.2207 0.2440 0.2659 0.2849 + 0.3006 0.3107 0.3147 0.3357 0.3570 0.3838 0.3895 0.4219 + 0.4398 0.4427 0.4559 0.4644 0.4717 0.4774 0.4861 0.5006 + 0.5039 0.5142 0.5197 0.5271 0.5373 0.5452 0.5574 0.5683 + 0.5847 0.5952 0.6004 0.6199 0.6462 0.6543 0.6689 0.6759 + 0.6985 0.7178 0.7390 0.7646 0.7790 0.7900 0.8494 0.8587 + 0.8952 0.9008 0.9184 0.9384 0.9490 0.9708 0.9819 1.0412 + 1.0524 1.0994 1.1069 1.1644 1.1938 1.2103 1.2143 1.2496 + 1.2665 1.2791 1.2812 1.2929 1.3209 1.3740 1.4220 1.4423 + 1.4734 1.5347 1.5595 1.5776 1.6192 1.6367 1.6397 1.6619 + 1.6658 1.6836 1.6957 1.7068 1.7366 1.7474 1.7856 1.8052 + 1.8273 1.8484 1.8649 1.8825 1.8918 1.9292 1.9349 1.9419 + 1.9813 1.9931 2.0037 2.0376 2.0619 2.0765 2.1058 2.1275 + 2.1424 2.1744 2.1865 2.2079 2.2381 2.2633 2.3152 2.3274 + 2.3462 2.3524 2.3653 2.3963 2.4115 2.4283 2.4388 2.4751 + 2.4956 2.5322 2.5362 2.5409 2.5760 2.5838 2.6303 2.6330 + 2.6467 2.6849 2.6970 2.7172 2.7218 2.7481 2.7681 2.7794 + 2.7837 2.7889 2.8188 2.8303 2.8584 2.8752 2.9111 2.9399 + 2.9501 2.9650 2.9896 3.0165 3.0818 3.0937 3.1344 3.1432 + 3.1608 3.1805 3.2001 3.2273 3.2393 3.2646 3.2959 3.3248 + 3.3470 3.3589 3.3707 3.3946 3.4094 3.4338 3.4476 3.4950 + 3.5062 3.5480 3.5949 3.6136 3.6347 3.6529 3.6937 3.7479 + 3.7834 3.8074 3.8409 3.8981 3.9544 3.9630 3.9786 4.0252 + 4.0727 4.1094 4.1665 4.1887 4.2163 4.2514 4.2965 4.3532 + 4.4336 4.5697 4.5800 4.6273 4.6536 4.6705 4.7389 4.8168 + 4.8445 4.8552 4.9034 4.9269 4.9502 4.9679 5.0892 5.1731 + 5.3482 5.3980 5.4352 5.4829 5.5607 5.5627 5.5967 5.8363 + 5.8746 5.9778 6.0051 6.0228 6.1701 6.3008 6.3884 6.3995 + 6.4568 6.4665 6.4838 6.5429 6.5464 6.7773 6.8502 6.8738 + 6.8913 7.0609 7.1597 7.2120 7.2347 7.3776 8.2872 22.3886 + 22.5048 22.5847 22.6247 43.5364 43.8710 43.9266 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.334673 0.006709 + 2 O -0.321680 0.101433 + 3 H 0.332679 -0.000123 + 4 H 0.316364 -0.001579 + 5 C -0.430256 0.889603 + 6 C -0.134363 -0.051930 + 7 C -0.269457 0.015246 + 8 C 0.007234 -0.001420 + 9 O -0.475361 0.001724 + 10 H 0.164604 -0.017810 + 11 H 0.168422 -0.019164 + 12 H 0.114814 0.016926 + 13 H 0.125466 0.060559 + 14 H 0.135114 0.000085 + 15 H 0.094323 -0.000697 + 16 H 0.096433 0.000041 + 17 H 0.102184 0.000354 + 18 H 0.308153 0.000042 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1802 Y 1.6975 Z 0.1983 + Tot 1.7185 + Quadrupole Moments (Debye-Ang) + XX -47.9109 XY -0.9780 YY -43.4552 + XZ -11.8224 YZ -1.9723 ZZ -42.3803 + Octopole Moments (Debye-Ang^2) + XXX -20.2827 XXY 5.5274 XYY -0.0556 + YYY -4.3241 XXZ 2.1816 XYZ 2.6003 + YYZ 0.5560 XZZ -6.9419 YZZ -2.8377 + ZZZ 3.8392 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1109.3725 XXXY 56.8045 XXYY -223.6284 + XYYY 2.6165 YYYY -308.2823 XXXZ -138.1873 + XXYZ -20.6776 XYYZ -5.1437 YYYZ -4.6001 + XXZZ -185.9961 XYZZ 6.6696 YYZZ -63.6502 + XZZZ -14.5227 YZZZ -9.7424 ZZZZ -121.3318 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0147618 -0.0072631 -0.0160565 0.0148138 -0.0015112 0.0014889 + 2 0.0078847 -0.0210697 0.0065031 0.0127943 0.0008890 -0.0007333 + 3 -0.0283288 0.0096098 0.0135049 0.0071981 -0.0007123 0.0002512 + 7 8 9 10 11 12 + 1 -0.0001575 -0.0001825 -0.0001710 -0.0009616 -0.0004090 0.0002767 + 2 -0.0004812 0.0001256 -0.0000374 -0.0020745 -0.0018944 -0.0013641 + 3 0.0000695 -0.0000531 0.0002979 0.0013241 -0.0009450 0.0004713 + 13 14 15 16 17 18 + 1 -0.0051041 0.0003028 -0.0001230 0.0001252 0.0001877 -0.0000173 + 2 0.0004218 -0.0007916 -0.0000992 -0.0001582 -0.0000688 0.0001540 + 3 -0.0022823 -0.0006673 0.0001763 0.0001232 0.0001057 -0.0001433 + Max gradient component = 2.833E-02 + RMS gradient = 6.995E-03 + Gradient time: CPU 147.86 s wall 9.43 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.580483 G.B = -0.008708 + IRC --- bisector search: b = 0.080640 E = -384.578854 G.B = 0.047729 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.214813416699287E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3667975212 -1.1465175308 0.4628099675 + 2 O -2.6797679711 -0.2066939244 -0.5583102074 + 3 H -3.0560613729 -0.9637666328 1.1078479601 + 4 H -2.0313599473 0.5160189958 -0.3612901356 + 5 C -0.8452864140 1.6984554412 0.0378688249 + 6 C 0.2465110230 0.8027170331 0.4879860472 + 7 C 0.8274210939 -0.1007305300 -0.5979709386 + 8 C 2.0473551971 -0.8733861703 -0.1195017078 + 9 O 3.1096343952 -0.0342732801 0.2947868035 + 10 H -0.8229015087 2.1161455332 -0.9630898518 + 11 H -1.4637693041 2.2046796438 0.7699144902 + 12 H -0.0829347541 0.1848462814 1.3300313257 + 13 H 1.0454205147 1.4476468024 0.8800339187 + 14 H 0.0738762974 -0.8164354332 -0.9390504438 + 15 H 1.1035694346 0.5037178263 -1.4701245795 + 16 H 1.7889318382 -1.4744869901 0.7547453488 + 17 H 2.3807713096 -1.5651341864 -0.9022470046 + 18 H 3.4197129365 0.4597531324 -0.4657717739 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 319.22526799 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6474 shell pairs + There are 35246 function pairs ( 44394 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5793994687 1.65e-04 + 2 -384.5804248796 4.65e-05 + 3 -384.5804911260 3.36e-05 + 4 -384.5805276875 7.91e-06 + 5 -384.5805317563 4.78e-06 + 6 -384.5805330184 1.93e-06 + 7 -384.5805333866 4.65e-07 + 8 -384.5805334209 1.36e-07 + 9 -384.5805334226 7.14e-08 + 10 -384.5805334230 3.27e-08 + 11 -384.5805334231 1.64e-08 + 12 -384.5805334231 7.70e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 538.09s wall 34.00s + = 0.755089586 + SCF energy in the final basis set = -384.5805334231 + Total energy in the final basis set = -384.5805334231 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3014 -19.2928 -19.2486 -10.3276 -10.3084 -10.2909 -10.2837 -1.2254 + -1.1273 -0.9862 -0.9097 -0.8305 -0.7370 -0.6905 -0.6285 -0.5935 + -0.5871 -0.5569 -0.5496 -0.5343 -0.5130 -0.4978 -0.4691 -0.4505 + -0.4333 -0.4102 -0.3936 -0.3741 -0.3642 -0.3038 + -- Virtual -- + 0.0997 0.1073 0.1209 0.1449 0.1487 0.1595 0.1759 0.1925 + 0.1957 0.2024 0.2085 0.2193 0.2437 0.2626 0.2810 0.2990 + 0.3094 0.3120 0.3289 0.3420 0.3827 0.3858 0.4188 0.4376 + 0.4417 0.4497 0.4662 0.4705 0.4767 0.4834 0.4978 0.5006 + 0.5094 0.5148 0.5260 0.5359 0.5425 0.5576 0.5666 0.5828 + 0.5920 0.5986 0.6195 0.6431 0.6529 0.6689 0.6738 0.6972 + 0.7148 0.7367 0.7603 0.7698 0.7835 0.8471 0.8523 0.8921 + 0.9000 0.9160 0.9341 0.9450 0.9648 0.9776 1.0389 1.0502 + 1.0965 1.0969 1.1572 1.1889 1.2073 1.2130 1.2423 1.2622 + 1.2764 1.2782 1.2881 1.3153 1.3719 1.4193 1.4405 1.4730 + 1.5319 1.5566 1.5670 1.6007 1.6160 1.6369 1.6588 1.6648 + 1.6791 1.6923 1.7026 1.7299 1.7444 1.7790 1.8038 1.8212 + 1.8464 1.8597 1.8689 1.8805 1.9260 1.9305 1.9354 1.9766 + 1.9906 2.0000 2.0322 2.0620 2.0739 2.0981 2.1203 2.1348 + 2.1715 2.1753 2.2037 2.2404 2.2515 2.3087 2.3241 2.3404 + 2.3490 2.3599 2.3830 2.4083 2.4141 2.4325 2.4709 2.4911 + 2.5255 2.5294 2.5346 2.5708 2.5789 2.6208 2.6329 2.6449 + 2.6784 2.6996 2.7111 2.7249 2.7470 2.7648 2.7680 2.7789 + 2.7852 2.8165 2.8248 2.8499 2.8627 2.9010 2.9335 2.9440 + 2.9567 2.9850 3.0097 3.0744 3.0852 3.1255 3.1312 3.1412 + 3.1759 3.1931 3.2139 3.2358 3.2498 3.2887 3.3202 3.3355 + 3.3496 3.3610 3.3839 3.4008 3.4181 3.4446 3.4899 3.4996 + 3.5402 3.5874 3.6039 3.6303 3.6467 3.6855 3.7382 3.7767 + 3.8242 3.8368 3.8882 3.9440 3.9600 3.9770 4.0169 4.0688 + 4.0984 4.1572 4.1783 4.1973 4.2094 4.2854 4.3460 4.4299 + 4.5573 4.5714 4.6226 4.6487 4.6679 4.7367 4.8111 4.8374 + 4.8598 4.9086 4.9427 4.9501 4.9657 5.0852 5.2000 5.3481 + 5.3999 5.4350 5.4949 5.5429 5.5608 5.5748 5.8365 5.8744 + 5.9390 5.9654 6.0052 6.2083 6.3369 6.3890 6.3961 6.4325 + 6.4409 6.4608 6.5341 6.5462 6.7772 6.8399 6.8729 6.8775 + 7.0609 7.1096 7.1997 7.2350 7.3531 8.1712 22.3668 22.5014 + 22.5826 22.6182 43.5070 43.8706 43.8964 + + Beta MOs + -- Occupied -- +-19.3014 -19.2897 -19.2485 -10.3276 -10.2979 -10.2913 -10.2835 -1.2215 + -1.1272 -0.9805 -0.9013 -0.8172 -0.7243 -0.6811 -0.6220 -0.5923 + -0.5796 -0.5524 -0.5448 -0.5286 -0.5091 -0.4904 -0.4613 -0.4466 + -0.4283 -0.4087 -0.3860 -0.3695 -0.3626 + -- Virtual -- + -0.0147 0.1001 0.1078 0.1247 0.1466 0.1492 0.1617 0.1789 + 0.1940 0.1963 0.2025 0.2088 0.2208 0.2440 0.2662 0.2845 + 0.3016 0.3116 0.3139 0.3365 0.3560 0.3840 0.3894 0.4224 + 0.4405 0.4428 0.4559 0.4675 0.4754 0.4794 0.4863 0.5004 + 0.5042 0.5155 0.5199 0.5278 0.5370 0.5473 0.5588 0.5689 + 0.5861 0.5946 0.6004 0.6204 0.6458 0.6543 0.6702 0.6760 + 0.6987 0.7162 0.7385 0.7631 0.7806 0.7900 0.8491 0.8568 + 0.8944 0.9011 0.9189 0.9382 0.9488 0.9707 0.9828 1.0410 + 1.0525 1.0994 1.1077 1.1646 1.1916 1.2101 1.2151 1.2489 + 1.2656 1.2789 1.2814 1.2902 1.3195 1.3743 1.4226 1.4426 + 1.4734 1.5348 1.5598 1.5780 1.6193 1.6364 1.6399 1.6622 + 1.6671 1.6840 1.6960 1.7039 1.7310 1.7470 1.7834 1.8053 + 1.8244 1.8484 1.8645 1.8712 1.8824 1.9291 1.9332 1.9391 + 1.9803 1.9919 2.0031 2.0355 2.0637 2.0765 2.1038 2.1242 + 2.1418 2.1736 2.1811 2.2063 2.2426 2.2591 2.3117 2.3261 + 2.3456 2.3520 2.3620 2.3860 2.4108 2.4234 2.4373 2.4732 + 2.4946 2.5282 2.5336 2.5365 2.5722 2.5832 2.6240 2.6340 + 2.6513 2.6859 2.7020 2.7199 2.7271 2.7482 2.7676 2.7721 + 2.7844 2.7899 2.8180 2.8288 2.8538 2.8720 2.9071 2.9389 + 2.9519 2.9676 2.9882 3.0122 3.0816 3.0926 3.1334 3.1434 + 3.1621 3.1801 3.1981 3.2248 3.2385 3.2651 3.2963 3.3262 + 3.3464 3.3583 3.3697 3.3929 3.4100 3.4348 3.4478 3.4946 + 3.5078 3.5468 3.5938 3.6131 3.6347 3.6520 3.6939 3.7473 + 3.7881 3.8260 3.8402 3.8999 3.9547 3.9631 3.9787 4.0244 + 4.0727 4.1069 4.1653 4.1868 4.2005 4.2177 4.2940 4.3509 + 4.4318 4.5656 4.5776 4.6252 4.6525 4.6704 4.7378 4.8177 + 4.8450 4.8617 4.9105 4.9443 4.9512 4.9675 5.0918 5.2035 + 5.3482 5.4025 5.4351 5.4980 5.5472 5.5610 5.5783 5.8367 + 5.8745 5.9410 5.9680 6.0053 6.2102 6.3466 6.3893 6.4000 + 6.4358 6.4441 6.4651 6.5391 6.5465 6.7774 6.8415 6.8736 + 6.8819 7.0611 7.1131 7.2030 7.2350 7.3573 8.1727 22.3824 + 22.5031 22.5826 22.6190 43.5079 43.8707 43.8986 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.336446 0.003466 + 2 O -0.319704 0.083414 + 3 H 0.332835 -0.000022 + 4 H 0.318608 0.002971 + 5 C -0.432330 0.907343 + 6 C -0.135456 -0.054176 + 7 C -0.269102 0.015801 + 8 C 0.007125 -0.001396 + 9 O -0.475313 0.001768 + 10 H 0.164885 -0.018639 + 11 H 0.168288 -0.019904 + 12 H 0.115237 0.017427 + 13 H 0.125655 0.062154 + 14 H 0.134634 0.000044 + 15 H 0.094342 -0.000710 + 16 H 0.096375 0.000035 + 17 H 0.102182 0.000380 + 18 H 0.308187 0.000045 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1522 Y 1.6655 Z 0.1744 + Tot 1.6815 + Quadrupole Moments (Debye-Ang) + XX -47.8282 XY -0.9780 YY -43.5361 + XZ -11.7570 YZ -1.9906 ZZ -42.3738 + Octopole Moments (Debye-Ang^2) + XXX -20.4169 XXY 5.4769 XYY -0.0652 + YYY -4.8382 XXZ 1.9679 XYZ 2.6370 + YYZ 0.5055 XZZ -7.0088 YZZ -2.9279 + ZZZ 3.6624 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1109.0389 XXXY 56.8904 XXYY -223.7948 + XYYY 2.9291 YYYY -310.1101 XXXZ -137.4363 + XXYZ -20.6156 XYYZ -5.1170 YYYZ -4.3781 + XXZZ -186.0026 XYZZ 6.7532 YYZZ -63.9330 + XZZZ -14.2514 YZZZ -9.4997 ZZZZ -122.0196 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006032 0.0030285 0.0009402 0.0028493 -0.0022035 -0.0016094 + 2 -0.0006959 0.0054669 0.0013594 0.0011382 -0.0022714 -0.0010384 + 3 0.0007852 -0.0001700 -0.0009331 0.0026411 -0.0004291 -0.0002522 + 7 8 9 10 11 12 + 1 -0.0002288 0.0001097 -0.0002094 -0.0006771 -0.0009622 0.0004095 + 2 -0.0006065 -0.0001886 0.0001439 -0.0012947 -0.0011868 -0.0014673 + 3 -0.0001697 0.0000411 0.0000598 -0.0003730 0.0001561 0.0002396 + 13 14 15 16 17 18 + 1 -0.0026244 0.0003495 -0.0001055 0.0001159 0.0002826 -0.0000680 + 2 0.0019869 -0.0009536 -0.0001271 -0.0001219 -0.0001790 0.0000358 + 3 -0.0011782 -0.0007797 0.0001826 0.0000798 0.0000339 0.0000658 + Max gradient component = 5.467E-03 + RMS gradient = 1.334E-03 + Gradient time: CPU 144.20 s wall 9.10 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 5 E= -384.580533 |G|= 0.009805 S_lin= 0.5262 S_tot= 0.5761 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3716805286 -1.1408833882 0.4564532592 + 2 O -2.7042861444 -0.2509523628 -0.5569339538 + 3 H -3.0636730199 -0.9747716692 1.1154021956 + 4 H -2.0544268248 0.5068047431 -0.3826716997 + 5 C -0.8274473178 1.7168437996 0.0413426597 + 6 C 0.2595402033 0.8111234206 0.4900276271 + 7 C 0.8292736259 -0.0958206660 -0.5965969998 + 8 C 2.0464672925 -0.8718595406 -0.1198347346 + 9 O 3.1113298159 -0.0354382165 0.2943027512 + 10 H -0.8174195168 2.1266270623 -0.9600705075 + 11 H -1.4559798380 2.2142874754 0.7686506204 + 12 H -0.0862496045 0.1967248873 1.3280918766 + 13 H 1.0666671467 1.4315611758 0.8895721590 + 14 H 0.0710467132 -0.8087154061 -0.9327382372 + 15 H 1.1044232925 0.5047464889 -1.4716027781 + 16 H 1.7879931969 -1.4734999447 0.7540989584 + 17 H 2.3784836747 -1.5636850289 -0.9025210664 + 18 H 3.4202630801 0.4594631813 -0.4663040866 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.99508771 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6471 shell pairs + There are 35211 function pairs ( 44349 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5790428272 1.77e-04 + 2 -384.5804202070 3.33e-05 + 3 -384.5804953505 2.03e-05 + 4 -384.5805071325 9.36e-06 + 5 -384.5805103109 3.22e-06 + 6 -384.5805107356 9.30e-07 + 7 -384.5805108062 3.23e-07 + 8 -384.5805108195 1.34e-07 + 9 -384.5805108217 5.82e-08 + 10 -384.5805108222 2.52e-08 + 11 -384.5805108223 1.33e-08 + 12 -384.5805108223 5.48e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 550.53s wall 35.00s + = 0.755192050 + SCF energy in the final basis set = -384.5805108223 + Total energy in the final basis set = -384.5805108223 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.2999 -19.2924 -19.2487 -10.3275 -10.3087 -10.2902 -10.2835 -1.2372 + -1.1273 -0.9747 -0.9095 -0.8301 -0.7371 -0.6908 -0.6322 -0.5934 + -0.5882 -0.5578 -0.5500 -0.5346 -0.5166 -0.4979 -0.4691 -0.4506 + -0.4331 -0.4101 -0.3894 -0.3682 -0.3643 -0.3032 + -- Virtual -- + 0.1018 0.1093 0.1248 0.1485 0.1510 0.1642 0.1783 0.1928 + 0.1960 0.2035 0.2083 0.2193 0.2432 0.2588 0.2787 0.2981 + 0.3084 0.3123 0.3298 0.3421 0.3825 0.3845 0.4169 0.4378 + 0.4410 0.4480 0.4638 0.4676 0.4763 0.4836 0.4986 0.5015 + 0.5095 0.5140 0.5257 0.5363 0.5412 0.5568 0.5662 0.5810 + 0.5942 0.5998 0.6173 0.6451 0.6533 0.6674 0.6727 0.6981 + 0.7160 0.7339 0.7575 0.7689 0.7813 0.8427 0.8527 0.8936 + 0.9018 0.9152 0.9325 0.9400 0.9650 0.9756 1.0377 1.0485 + 1.0926 1.0945 1.1582 1.1900 1.2047 1.2109 1.2406 1.2635 + 1.2764 1.2778 1.2903 1.3172 1.3718 1.4162 1.4386 1.4722 + 1.5305 1.5550 1.5652 1.5834 1.6158 1.6372 1.6570 1.6642 + 1.6785 1.6923 1.7009 1.7328 1.7446 1.7798 1.8043 1.8231 + 1.8487 1.8628 1.8843 1.8921 1.9255 1.9327 1.9347 1.9778 + 1.9897 1.9990 2.0312 2.0601 2.0744 2.0975 2.1233 2.1360 + 2.1742 2.1774 2.1974 2.2404 2.2518 2.3148 2.3251 2.3366 + 2.3482 2.3627 2.3862 2.4041 2.4102 2.4326 2.4704 2.4864 + 2.5212 2.5327 2.5360 2.5742 2.5782 2.6228 2.6339 2.6474 + 2.6727 2.6949 2.7081 2.7221 2.7472 2.7692 2.7708 2.7783 + 2.7871 2.8148 2.8233 2.8558 2.8609 2.9046 2.9309 2.9381 + 2.9505 2.9858 3.0146 3.0746 3.0860 3.1213 3.1269 3.1379 + 3.1752 3.1853 3.2103 3.2358 3.2468 3.2848 3.3149 3.3283 + 3.3386 3.3568 3.3779 3.3833 3.4105 3.4444 3.4848 3.4958 + 3.5368 3.5901 3.6009 3.6309 3.6488 3.6792 3.7300 3.7668 + 3.8171 3.8373 3.8750 3.9450 3.9609 3.9755 4.0053 4.0698 + 4.0933 4.1548 4.1772 4.2122 4.2557 4.2877 4.3458 4.4289 + 4.5539 4.5719 4.6231 4.6470 4.6705 4.7367 4.8131 4.8408 + 4.8513 4.8996 4.9212 4.9495 4.9660 5.0789 5.1694 5.3481 + 5.3967 5.4351 5.4830 5.5606 5.5647 5.5943 5.8359 5.8742 + 5.9946 6.0054 6.0299 6.1951 6.2742 6.3884 6.3944 6.4559 + 6.4646 6.4809 6.5371 6.5459 6.7775 6.8528 6.8737 6.8871 + 7.0613 7.1669 7.2215 7.2349 7.3802 8.2954 22.3660 22.5008 + 22.5844 22.6232 43.5264 43.8710 43.9157 + + Beta MOs + -- Occupied -- +-19.2998 -19.2895 -19.2486 -10.3275 -10.2983 -10.2906 -10.2834 -1.2335 + -1.1272 -0.9694 -0.9013 -0.8167 -0.7242 -0.6816 -0.6264 -0.5922 + -0.5808 -0.5535 -0.5452 -0.5288 -0.5130 -0.4905 -0.4614 -0.4468 + -0.4281 -0.4088 -0.3812 -0.3634 -0.3626 + -- Virtual -- + -0.0157 0.1019 0.1095 0.1287 0.1486 0.1518 0.1671 0.1824 + 0.1942 0.1969 0.2036 0.2086 0.2207 0.2439 0.2640 0.2825 + 0.3003 0.3104 0.3135 0.3368 0.3575 0.3839 0.3882 0.4212 + 0.4405 0.4428 0.4549 0.4662 0.4697 0.4773 0.4857 0.5009 + 0.5048 0.5152 0.5193 0.5276 0.5373 0.5455 0.5580 0.5683 + 0.5839 0.5966 0.6016 0.6183 0.6479 0.6546 0.6687 0.6744 + 0.6997 0.7177 0.7360 0.7606 0.7797 0.7870 0.8456 0.8557 + 0.8961 0.9031 0.9181 0.9367 0.9439 0.9715 0.9802 1.0399 + 1.0510 1.0967 1.1033 1.1662 1.1927 1.2083 1.2124 1.2472 + 1.2664 1.2775 1.2813 1.2932 1.3211 1.3743 1.4199 1.4404 + 1.4726 1.5340 1.5588 1.5754 1.6159 1.6258 1.6387 1.6596 + 1.6659 1.6831 1.6951 1.7020 1.7341 1.7468 1.7840 1.8058 + 1.8264 1.8506 1.8681 1.8863 1.8938 1.9284 1.9348 1.9381 + 1.9817 1.9911 2.0018 2.0346 2.0619 2.0763 2.1041 2.1263 + 2.1418 2.1758 2.1855 2.2002 2.2426 2.2586 2.3174 2.3270 + 2.3413 2.3512 2.3648 2.3892 2.4105 2.4168 2.4368 2.4728 + 2.4895 2.5245 2.5352 2.5382 2.5756 2.5824 2.6263 2.6348 + 2.6545 2.6795 2.6977 2.7182 2.7237 2.7483 2.7708 2.7771 + 2.7827 2.7909 2.8171 2.8270 2.8600 2.8683 2.9095 2.9411 + 2.9471 2.9541 2.9895 3.0172 3.0832 3.0915 3.1307 3.1411 + 3.1575 3.1792 3.1898 3.2208 3.2377 3.2631 3.2943 3.3247 + 3.3381 3.3510 3.3661 3.3841 3.4008 3.4157 3.4465 3.4908 + 3.5028 3.5424 3.5965 3.6104 3.6355 3.6539 3.6894 3.7419 + 3.7761 3.8191 3.8408 3.8834 3.9545 3.9646 3.9771 4.0142 + 4.0730 4.1020 4.1611 4.1843 4.2227 4.2577 4.2961 4.3507 + 4.4307 4.5628 4.5776 4.6255 4.6506 4.6727 4.7377 4.8202 + 4.8446 4.8567 4.9013 4.9231 4.9506 4.9676 5.0849 5.1734 + 5.3483 5.3996 5.4353 5.4872 5.5608 5.5675 5.5975 5.8361 + 5.8744 5.9976 6.0055 6.0324 6.1979 6.2829 6.3888 6.3986 + 6.4585 6.4675 6.4844 6.5417 6.5463 6.7776 6.8545 6.8740 + 6.8921 7.0615 7.1705 7.2245 7.2350 7.3836 8.2968 22.3818 + 22.5024 22.5844 22.6238 43.5273 43.8711 43.9178 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.333710 0.004956 + 2 O -0.320063 0.080869 + 3 H 0.331512 -0.000042 + 4 H 0.315295 0.001953 + 5 C -0.435118 0.912416 + 6 C -0.133693 -0.056515 + 7 C -0.269075 0.016350 + 8 C 0.006714 -0.001279 + 9 O -0.475470 0.001836 + 10 H 0.166591 -0.019056 + 11 H 0.169263 -0.020458 + 12 H 0.115030 0.018125 + 13 H 0.126711 0.061092 + 14 H 0.134346 -0.000045 + 15 H 0.094705 -0.000705 + 16 H 0.096475 0.000032 + 17 H 0.102222 0.000434 + 18 H 0.308266 0.000036 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1320 Y 1.6716 Z 0.1621 + Tot 1.6846 + Quadrupole Moments (Debye-Ang) + XX -47.7896 XY -1.0422 YY -43.6279 + XZ -11.7395 YZ -2.0399 ZZ -42.3607 + Octopole Moments (Debye-Ang^2) + XXX -20.5088 XXY 5.7591 XYY -0.1630 + YYY -5.0174 XXZ 2.1264 XYZ 2.8306 + YYZ 0.5138 XZZ -7.0156 YZZ -2.8818 + ZZZ 3.6785 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1115.1507 XXXY 54.1165 XXYY -224.7405 + XYYY 0.4531 YYYY -313.5814 XXXZ -138.7487 + XXYZ -21.3843 XYYZ -5.3662 YYYZ -5.0646 + XXZZ -186.7429 XYZZ 5.9280 YYZZ -64.4413 + XZZZ -14.8320 YZZZ -10.2064 ZZZZ -121.8531 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0020959 -0.0064494 -0.0050940 0.0138172 -0.0008612 0.0028746 + 2 0.0130551 -0.0242757 0.0028239 0.0129250 0.0015857 -0.0000143 + 3 -0.0207605 0.0116986 0.0041344 0.0061659 -0.0004664 0.0002926 + 7 8 9 10 11 12 + 1 -0.0000298 -0.0004846 -0.0001857 -0.0012417 -0.0007362 0.0000162 + 2 -0.0001287 0.0001690 0.0001254 -0.0019148 -0.0014708 -0.0008268 + 3 0.0002112 -0.0001325 0.0002301 0.0014009 -0.0008353 0.0002303 + 13 14 15 16 17 18 + 1 -0.0042227 0.0003660 -0.0002142 0.0001976 0.0002517 -0.0000998 + 2 -0.0007701 -0.0008478 -0.0002505 -0.0002325 -0.0000201 0.0000678 + 3 -0.0019278 -0.0006975 0.0001637 0.0000772 0.0002580 -0.0000429 + Max gradient component = 2.428E-02 + RMS gradient = 5.882E-03 + Gradient time: CPU 157.69 s wall 10.12 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.580533 |G| = 0.009805 G.D1 = -0.009805 + IRC --- Point 2 E = -384.580511 |G| = 0.043221 G.D1 = 0.010100 + IRC --- Angle(G1/G2) = 103.51 Deg. Curvature = 0.1327 + IRC --- Minimum along SD direction = 0.073887 + IRC --- SD step rejected. Backing up to the estimated minimum. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3692027939 -1.1437422637 0.4596787789 + 2 O -2.6918451375 -0.2284947543 -0.5576322922 + 3 H -3.0598107194 -0.9691874957 1.1115690268 + 4 H -2.0427222342 0.5114802374 -0.3718222705 + 5 C -0.8364992286 1.7075131822 0.0395799671 + 6 C 0.2529289390 0.8068578530 0.4889916890 + 7 C 0.8283336144 -0.0983120283 -0.5972941636 + 8 C 2.0469178329 -0.8726341827 -0.1196657502 + 9 O 3.1104695258 -0.0348471047 0.2945483689 + 10 H -0.8202011881 2.1213085268 -0.9616025826 + 11 H -1.4599323674 2.2094122713 0.7692919330 + 12 H -0.0845675838 0.1906974473 1.3290759915 + 13 H 1.0558861847 1.4397233414 0.8847322669 + 14 H 0.0724825003 -0.8126327008 -0.9359411759 + 15 H 1.1039900281 0.5042245251 -1.4708527109 + 16 H 1.7884694821 -1.4740007911 0.7544269497 + 17 H 2.3796444660 -1.5644203601 -0.9023820020 + 18 H 3.4199839263 0.4596103082 -0.4660339806 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 319.10999529 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6474 shell pairs + There are 35240 function pairs ( 44388 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5805155231 9.04e-05 + 2 -384.5808720790 1.65e-05 + 3 -384.5808918465 9.65e-06 + 4 -384.5808945215 5.07e-06 + 5 -384.5808954405 1.52e-06 + 6 -384.5808955457 4.67e-07 + 7 -384.5808955639 1.64e-07 + 8 -384.5808955673 6.70e-08 + 9 -384.5808955678 3.11e-08 + 10 -384.5808955680 1.41e-08 + 11 -384.5808955680 7.42e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 533.40s wall 34.00s + = 0.755132275 + SCF energy in the final basis set = -384.5808955680 + Total energy in the final basis set = -384.5808955680 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3007 -19.2926 -19.2486 -10.3275 -10.3086 -10.2905 -10.2836 -1.2310 + -1.1273 -0.9806 -0.9096 -0.8304 -0.7371 -0.6907 -0.6304 -0.5935 + -0.5876 -0.5573 -0.5498 -0.5345 -0.5147 -0.4978 -0.4691 -0.4505 + -0.4332 -0.4101 -0.3916 -0.3712 -0.3643 -0.3036 + -- Virtual -- + 0.1011 0.1085 0.1230 0.1477 0.1493 0.1612 0.1769 0.1926 + 0.1958 0.2029 0.2084 0.2193 0.2435 0.2608 0.2798 0.2985 + 0.3088 0.3121 0.3293 0.3420 0.3826 0.3851 0.4179 0.4378 + 0.4416 0.4486 0.4652 0.4687 0.4764 0.4834 0.4982 0.5011 + 0.5095 0.5144 0.5258 0.5361 0.5418 0.5572 0.5664 0.5820 + 0.5931 0.5992 0.6184 0.6441 0.6531 0.6683 0.6732 0.6976 + 0.7154 0.7354 0.7590 0.7692 0.7825 0.8450 0.8524 0.8928 + 0.9009 0.9156 0.9335 0.9423 0.9649 0.9765 1.0383 1.0494 + 1.0946 1.0956 1.1577 1.1894 1.2063 1.2117 1.2417 1.2628 + 1.2766 1.2778 1.2891 1.3160 1.3718 1.4180 1.4394 1.4726 + 1.5312 1.5558 1.5661 1.5920 1.6158 1.6370 1.6580 1.6643 + 1.6787 1.6923 1.7018 1.7315 1.7445 1.7794 1.8040 1.8222 + 1.8475 1.8614 1.8804 1.8827 1.9258 1.9316 1.9346 1.9774 + 1.9901 1.9995 2.0316 2.0612 2.0743 2.0978 2.1221 2.1352 + 2.1729 2.1761 2.2007 2.2406 2.2515 2.3122 2.3246 2.3386 + 2.3488 2.3610 2.3848 2.4081 2.4102 2.4328 2.4706 2.4886 + 2.5236 2.5306 2.5353 2.5723 2.5786 2.6221 2.6333 2.6463 + 2.6755 2.6976 2.7098 2.7234 2.7471 2.7671 2.7697 2.7782 + 2.7861 2.8160 2.8240 2.8532 2.8616 2.9032 2.9343 2.9393 + 2.9515 2.9854 3.0118 3.0746 3.0856 3.1240 3.1286 3.1397 + 3.1756 3.1891 3.2122 3.2358 3.2484 3.2871 3.3184 3.3319 + 3.3446 3.3586 3.3816 3.3915 3.4121 3.4443 3.4871 3.4976 + 3.5384 3.5888 3.6024 3.6306 3.6477 3.6826 3.7347 3.7711 + 3.8207 3.8370 3.8813 3.9446 3.9604 3.9762 4.0113 4.0693 + 4.0958 4.1560 4.1778 4.2073 4.2298 4.2864 4.3459 4.4294 + 4.5557 4.5717 4.6230 4.6478 4.6692 4.7367 4.8123 4.8400 + 4.8543 4.9038 4.9330 4.9496 4.9643 5.0821 5.1848 5.3481 + 5.3997 5.4351 5.4901 5.5508 5.5607 5.5842 5.8362 5.8743 + 5.9706 5.9977 6.0056 6.2009 6.3050 6.3887 6.3956 6.4428 + 6.4522 6.4706 6.5355 6.5460 6.7773 6.8468 6.8735 6.8821 + 7.0611 7.1384 7.2101 7.2349 7.3654 8.2319 22.3665 22.5011 + 22.5835 22.6208 43.5166 43.8708 43.9066 + + Beta MOs + -- Occupied -- +-19.3006 -19.2896 -19.2485 -10.3276 -10.2981 -10.2910 -10.2835 -1.2273 + -1.1272 -0.9750 -0.9013 -0.8169 -0.7243 -0.6814 -0.6242 -0.5923 + -0.5801 -0.5529 -0.5450 -0.5287 -0.5110 -0.4905 -0.4614 -0.4467 + -0.4282 -0.4087 -0.3836 -0.3665 -0.3626 + -- Virtual -- + -0.0152 0.1014 0.1088 0.1269 0.1482 0.1503 0.1638 0.1803 + 0.1941 0.1965 0.2030 0.2087 0.2208 0.2440 0.2652 0.2835 + 0.3010 0.3110 0.3137 0.3366 0.3567 0.3839 0.3888 0.4219 + 0.4405 0.4428 0.4554 0.4671 0.4728 0.4780 0.4857 0.5007 + 0.5045 0.5154 0.5196 0.5276 0.5372 0.5463 0.5584 0.5686 + 0.5850 0.5956 0.6010 0.6194 0.6468 0.6545 0.6696 0.6751 + 0.6992 0.7169 0.7373 0.7619 0.7801 0.7886 0.8476 0.8560 + 0.8952 0.9020 0.9186 0.9376 0.9462 0.9711 0.9814 1.0404 + 1.0518 1.0981 1.1055 1.1654 1.1921 1.2095 1.2136 1.2483 + 1.2659 1.2782 1.2814 1.2916 1.3201 1.3743 1.4215 1.4414 + 1.4730 1.5344 1.5593 1.5766 1.6183 1.6315 1.6385 1.6609 + 1.6662 1.6835 1.6955 1.7030 1.7326 1.7469 1.7837 1.8055 + 1.8254 1.8495 1.8665 1.8822 1.8847 1.9288 1.9339 1.9382 + 1.9812 1.9915 2.0025 2.0350 2.0629 2.0766 2.1040 2.1256 + 2.1416 2.1746 2.1831 2.2034 2.2427 2.2587 2.3149 2.3265 + 2.3435 2.3518 2.3631 2.3878 2.4111 2.4196 2.4373 2.4729 + 2.4919 2.5266 2.5341 2.5373 2.5738 2.5828 2.6254 2.6343 + 2.6530 2.6828 2.7000 2.7193 2.7253 2.7483 2.7693 2.7747 + 2.7837 2.7903 2.8178 2.8278 2.8571 2.8702 2.9085 2.9401 + 2.9520 2.9567 2.9889 3.0143 3.0824 3.0921 3.1321 3.1424 + 3.1600 3.1796 3.1938 3.2230 3.2380 3.2641 3.2953 3.3254 + 3.3428 3.3554 3.3679 3.3888 3.4073 3.4216 3.4466 3.4925 + 3.5051 3.5444 3.5952 3.6117 3.6350 3.6529 3.6919 3.7452 + 3.7818 3.8226 3.8404 3.8915 3.9548 3.9637 3.9777 4.0194 + 4.0729 4.1044 4.1631 4.1855 4.2165 4.2326 4.2950 4.3508 + 4.4312 4.5644 4.5776 4.6254 4.6516 4.6716 4.7378 4.8192 + 4.8463 4.8572 4.9056 4.9348 4.9506 4.9660 5.0885 5.1885 + 5.3483 5.4023 5.4352 5.4941 5.5541 5.5609 5.5876 5.8364 + 5.8745 5.9729 6.0001 6.0058 6.2032 6.3148 6.3891 6.3998 + 6.4456 6.4551 6.4743 6.5403 6.5464 6.7775 6.8484 6.8739 + 6.8869 7.0612 7.1419 7.2134 7.2350 7.3692 8.2333 22.3822 + 22.5028 22.5835 22.6215 43.5175 43.8709 43.9087 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.335162 0.004176 + 2 O -0.319989 0.082006 + 3 H 0.332248 -0.000031 + 4 H 0.316978 0.002619 + 5 C -0.433717 0.909881 + 6 C -0.134575 -0.055375 + 7 C -0.269093 0.016089 + 8 C 0.006923 -0.001338 + 9 O -0.475390 0.001800 + 10 H 0.165768 -0.018844 + 11 H 0.168806 -0.020178 + 12 H 0.115155 0.017786 + 13 H 0.126165 0.061638 + 14 H 0.134509 -0.000002 + 15 H 0.094520 -0.000708 + 16 H 0.096427 0.000034 + 17 H 0.102202 0.000406 + 18 H 0.308225 0.000040 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1429 Y 1.6696 Z 0.1687 + Tot 1.6841 + Quadrupole Moments (Debye-Ang) + XX -47.8110 XY -1.0108 YY -43.5801 + XZ -11.7497 YZ -2.0151 ZZ -42.3665 + Octopole Moments (Debye-Ang^2) + XXX -20.4571 XXY 5.6182 XYY -0.1130 + YYY -4.9201 XXZ 2.0504 XYZ 2.7331 + YYZ 0.5098 XZZ -7.0135 YZZ -2.9046 + ZZZ 3.6722 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1112.0537 XXXY 55.5292 XXYY -224.2538 + XYYY 1.7084 YYYY -311.7909 XXXZ -138.0966 + XXYZ -20.9950 XYYZ -5.2381 YYYZ -4.7149 + XXZZ -186.3607 XYZZ 6.3500 YYZZ -64.1759 + XZZZ -14.5417 YZZZ -9.8488 ZZZZ -121.9322 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0015191 -0.0020503 -0.0020566 0.0084306 -0.0014726 0.0006184 + 2 0.0058390 -0.0091764 0.0021198 0.0070615 -0.0002852 -0.0005163 + 3 -0.0094816 0.0051623 0.0015872 0.0044958 -0.0004237 0.0000330 + 7 8 9 10 11 12 + 1 -0.0001359 -0.0001830 -0.0001981 -0.0009584 -0.0008445 0.0002194 + 2 -0.0003675 -0.0000131 0.0001336 -0.0016085 -0.0013347 -0.0011379 + 3 0.0000157 -0.0000441 0.0001426 0.0005091 -0.0003397 0.0002214 + 13 14 15 16 17 18 + 1 -0.0034269 0.0003588 -0.0001599 0.0001564 0.0002673 -0.0000836 + 2 0.0005990 -0.0008988 -0.0001891 -0.0001764 -0.0001006 0.0000516 + 3 -0.0015500 -0.0007381 0.0001744 0.0000788 0.0001443 0.0000125 + Max gradient component = 9.482E-03 + RMS gradient = 2.793E-03 + Gradient time: CPU 150.26 s wall 9.56 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.073887 + IRC --- Point 1 E = -384.580533 |G| = 0.009805 G.D1 = -0.009805 + IRC --- Point 2 E = -384.580896 |G| = 0.020521 G.D1 = 0.000005 + IRC --- Angle(G1/G2) = 90.01 Deg. Curvature = 0.1328 + IRC --- Minimum along SD direction = 0.073851 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.104504 + IRC --- chosen bisector length : B_len = 0.052246 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3694472658 -1.1506916083 0.4702758266 + 2 O -2.6838543057 -0.2088547049 -0.5628885212 + 3 H -3.0559772530 -0.9684965550 1.1081968239 + 4 H -2.0450722589 0.5070229492 -0.3708393177 + 5 C -0.8394895825 1.7032564788 0.0391281049 + 6 C 0.2491312667 0.8052795253 0.4884574575 + 7 C 0.8280068943 -0.0991711024 -0.5976474230 + 8 C 2.0473108518 -0.8729976937 -0.1195417163 + 9 O 3.1102407157 -0.0346874624 0.2945317184 + 10 H -0.8206382373 2.1202594722 -0.9628310889 + 11 H -1.4610461991 2.2083176075 0.7699267205 + 12 H -0.0839602914 0.1888561394 1.3293426947 + 13 H 1.0539182456 1.4431140124 0.8838597856 + 14 H 0.0728375350 -0.8136777002 -0.9367925848 + 15 H 1.1039321103 0.5041513597 -1.4706548115 + 16 H 1.7885517005 -1.4740757934 0.7545110982 + 17 H 2.3799532413 -1.5646814366 -0.9024519544 + 18 H 3.4199280793 0.4596325238 -0.4659147689 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.91317240 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6473 shell pairs + There are 35237 function pairs ( 44385 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5800272408 1.27e-04 + 2 -384.5806319811 3.03e-05 + 3 -384.5806580982 2.63e-05 + 4 -384.5806769741 7.23e-06 + 5 -384.5806789029 3.32e-06 + 6 -384.5806794218 8.28e-07 + 7 -384.5806795097 2.69e-07 + 8 -384.5806795209 7.71e-08 + 9 -384.5806795214 4.36e-08 + 10 -384.5806795216 1.54e-08 + 11 -384.5806795216 5.67e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 500.01s wall 32.00s + = 0.754980068 + SCF energy in the final basis set = -384.5806795216 + Total energy in the final basis set = -384.5806795216 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3020 -19.2937 -19.2486 -10.3275 -10.3079 -10.2906 -10.2836 -1.2233 + -1.1273 -0.9918 -0.9094 -0.8302 -0.7367 -0.6902 -0.6290 -0.5934 + -0.5867 -0.5569 -0.5496 -0.5341 -0.5123 -0.4975 -0.4691 -0.4501 + -0.4331 -0.4101 -0.3952 -0.3763 -0.3643 -0.3039 + -- Virtual -- + 0.0979 0.1065 0.1196 0.1431 0.1487 0.1594 0.1758 0.1925 + 0.1958 0.2028 0.2085 0.2193 0.2439 0.2624 0.2805 0.2997 + 0.3091 0.3123 0.3295 0.3418 0.3828 0.3856 0.4188 0.4378 + 0.4421 0.4495 0.4667 0.4709 0.4775 0.4835 0.4981 0.5009 + 0.5093 0.5154 0.5262 0.5360 0.5433 0.5581 0.5669 0.5831 + 0.5923 0.5990 0.6193 0.6435 0.6530 0.6695 0.6736 0.6975 + 0.7146 0.7360 0.7590 0.7703 0.7831 0.8463 0.8518 0.8922 + 0.9007 0.9160 0.9340 0.9435 0.9647 0.9774 1.0386 1.0502 + 1.0960 1.0965 1.1576 1.1884 1.2071 1.2130 1.2419 1.2622 + 1.2766 1.2783 1.2874 1.3152 1.3722 1.4187 1.4402 1.4728 + 1.5318 1.5564 1.5668 1.5965 1.6163 1.6372 1.6587 1.6650 + 1.6791 1.6922 1.7008 1.7284 1.7442 1.7769 1.8039 1.8195 + 1.8469 1.8584 1.8637 1.8785 1.9246 1.9302 1.9346 1.9765 + 1.9902 1.9999 2.0309 2.0623 2.0739 2.0971 2.1189 2.1326 + 2.1698 2.1755 2.2025 2.2416 2.2499 2.3088 2.3237 2.3400 + 2.3482 2.3588 2.3784 2.4070 2.4106 2.4327 2.4704 2.4889 + 2.5211 2.5279 2.5345 2.5698 2.5793 2.6181 2.6321 2.6471 + 2.6770 2.7002 2.7101 2.7286 2.7472 2.7622 2.7679 2.7791 + 2.7860 2.8159 2.8238 2.8499 2.8600 2.8983 2.9338 2.9451 + 2.9538 2.9841 3.0083 3.0747 3.0855 3.1252 3.1300 3.1411 + 3.1757 3.1904 3.2126 3.2359 3.2489 3.2879 3.3200 3.3343 + 3.3471 3.3593 3.3832 3.3983 3.4152 3.4446 3.4891 3.4993 + 3.5388 3.5884 3.6025 3.6305 3.6474 3.6845 3.7376 3.7759 + 3.8282 3.8371 3.8872 3.9448 3.9609 3.9771 4.0143 4.0695 + 4.0963 4.1570 4.1781 4.1827 4.2094 4.2858 4.3460 4.4292 + 4.5544 4.5715 4.6231 4.6484 4.6695 4.7367 4.8122 4.8390 + 4.8627 4.9108 4.9457 4.9513 4.9689 5.0845 5.2101 5.3482 + 5.3974 5.4351 5.4986 5.5420 5.5607 5.5671 5.8366 5.8745 + 5.9207 5.9460 6.0055 6.2200 6.3482 6.3892 6.3957 6.4274 + 6.4337 6.4538 6.5323 6.5461 6.7774 6.8348 6.8718 6.8754 + 7.0611 7.0930 7.1984 7.2351 7.3483 8.1325 22.3642 22.5016 + 22.5828 22.6189 43.4949 43.8707 43.8829 + + Beta MOs + -- Occupied -- +-19.3019 -19.2909 -19.2485 -10.3275 -10.2973 -10.2910 -10.2834 -1.2197 + -1.1272 -0.9866 -0.9011 -0.8168 -0.7239 -0.6807 -0.6229 -0.5922 + -0.5795 -0.5527 -0.5447 -0.5283 -0.5088 -0.4901 -0.4613 -0.4462 + -0.4281 -0.4086 -0.3887 -0.3722 -0.3626 + -- Virtual -- + -0.0136 0.0986 0.1070 0.1231 0.1452 0.1491 0.1613 0.1786 + 0.1940 0.1963 0.2028 0.2088 0.2209 0.2442 0.2661 0.2840 + 0.3020 0.3118 0.3135 0.3371 0.3559 0.3841 0.3892 0.4225 + 0.4407 0.4430 0.4557 0.4683 0.4759 0.4797 0.4862 0.5005 + 0.5045 0.5160 0.5201 0.5281 0.5370 0.5480 0.5592 0.5691 + 0.5865 0.5948 0.6009 0.6202 0.6461 0.6544 0.6707 0.6757 + 0.6991 0.7160 0.7378 0.7620 0.7811 0.7895 0.8486 0.8557 + 0.8945 0.9018 0.9190 0.9381 0.9472 0.9707 0.9825 1.0407 + 1.0525 1.0990 1.1071 1.1652 1.1910 1.2100 1.2150 1.2484 + 1.2655 1.2788 1.2817 1.2896 1.3193 1.3747 1.4220 1.4421 + 1.4732 1.5348 1.5597 1.5778 1.6190 1.6348 1.6391 1.6618 + 1.6672 1.6837 1.6958 1.7019 1.7293 1.7467 1.7809 1.8055 + 1.8228 1.8487 1.8612 1.8681 1.8803 1.9285 1.9323 1.9379 + 1.9802 1.9915 2.0029 2.0340 2.0639 2.0762 2.1034 2.1229 + 2.1405 2.1728 2.1798 2.2048 2.2440 2.2569 2.3116 2.3258 + 2.3453 2.3510 2.3609 2.3814 2.4108 2.4187 2.4374 2.4726 + 2.4925 2.5239 2.5323 2.5361 2.5711 2.5837 2.6212 2.6332 + 2.6536 2.6844 2.7024 2.7189 2.7312 2.7485 2.7674 2.7698 + 2.7839 2.7905 2.8178 2.8276 2.8532 2.8697 2.9041 2.9389 + 2.9526 2.9650 2.9876 3.0106 3.0821 3.0926 3.1329 3.1435 + 3.1620 3.1798 3.1952 3.2233 3.2384 3.2646 3.2959 3.3263 + 3.3452 3.3567 3.3685 3.3911 3.4100 3.4297 3.4472 3.4938 + 3.5077 3.5451 3.5949 3.6119 3.6349 3.6527 3.6933 3.7471 + 3.7873 3.8300 3.8404 3.8982 3.9552 3.9639 3.9788 4.0218 + 4.0733 4.1047 4.1646 4.1843 4.1867 4.2193 4.2943 4.3510 + 4.4312 4.5631 4.5776 4.6256 4.6521 4.6719 4.7378 4.8191 + 4.8465 4.8645 4.9125 4.9470 4.9524 4.9706 5.0912 5.2133 + 5.3483 5.3998 5.4352 5.5008 5.5466 5.5610 5.5701 5.8367 + 5.8746 5.9224 5.9483 6.0056 6.2220 6.3558 6.3895 6.3991 + 6.4304 6.4373 6.4581 6.5368 6.5464 6.7775 6.8363 6.8734 + 6.8782 7.0612 7.0963 7.2013 7.2352 7.3523 8.1338 22.3800 + 22.5032 22.5828 22.6196 43.4956 43.8708 43.8849 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.336519 0.002410 + 2 O -0.317760 0.074421 + 3 H 0.332614 0.000008 + 4 H 0.318110 0.004981 + 5 C -0.433888 0.916077 + 6 C -0.135171 -0.055727 + 7 C -0.268803 0.016211 + 8 C 0.007231 -0.001354 + 9 O -0.475297 0.001806 + 10 H 0.165014 -0.019012 + 11 H 0.168110 -0.020288 + 12 H 0.115282 0.017820 + 13 H 0.125797 0.062889 + 14 H 0.134164 -0.000001 + 15 H 0.094461 -0.000717 + 16 H 0.096317 0.000032 + 17 H 0.102118 0.000401 + 18 H 0.308218 0.000044 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1267 Y 1.6482 Z 0.1629 + Tot 1.6611 + Quadrupole Moments (Debye-Ang) + XX -47.7591 XY -0.9779 YY -43.5949 + XZ -11.7285 YZ -2.0206 ZZ -42.3648 + Octopole Moments (Debye-Ang^2) + XXX -20.6448 XXY 5.5111 XYY -0.1111 + YYY -5.0610 XXZ 1.9331 XYZ 2.7242 + YYZ 0.4961 XZZ -7.0653 YZZ -2.9589 + ZZZ 3.6126 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1110.0058 XXXY 56.3617 XXYY -224.0781 + XYYY 2.4462 YYYY -311.6215 XXXZ -137.5075 + XXYZ -20.8337 XYYZ -5.1833 YYYZ -4.3849 + XXZZ -186.0995 XYZZ 6.6298 YYZZ -64.1944 + XZZZ -14.3065 YZZZ -9.4818 ZZZZ -122.3791 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0042206 0.0081376 0.0063411 -0.0030481 -0.0018749 -0.0025237 + 2 -0.0033458 0.0154870 -0.0005785 -0.0044287 -0.0034045 -0.0012144 + 3 0.0098941 -0.0027641 -0.0051214 0.0002092 -0.0000601 -0.0005352 + 7 8 9 10 11 12 + 1 -0.0001308 0.0001618 -0.0002327 -0.0007629 -0.0010773 0.0004470 + 2 -0.0005326 -0.0002297 0.0001862 -0.0009328 -0.0008468 -0.0010284 + 3 -0.0002493 0.0000889 -0.0000008 -0.0006433 0.0002267 -0.0000184 + 13 14 15 16 17 18 + 1 -0.0017364 0.0003670 -0.0001076 0.0001174 0.0002418 -0.0000987 + 2 0.0020124 -0.0007639 -0.0001589 -0.0001102 -0.0001070 -0.0000035 + 3 -0.0007797 -0.0006215 0.0001400 0.0000238 0.0000956 0.0001155 + Max gradient component = 1.549E-02 + RMS gradient = 3.261E-03 + Gradient time: CPU 156.37 s wall 10.08 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.580896 G.B = -0.014512 + IRC --- bisector search: b = 0.052246 E = -384.580680 G.B = 0.022894 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 2.033012305503224E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3692979235 -1.1464464129 0.4638023330 + 2 O -2.6887357218 -0.2208523610 -0.5596776113 + 3 H -3.0583190298 -0.9689186349 1.1102568254 + 4 H -2.0436366826 0.5097458044 -0.3714397810 + 5 C -0.8376628438 1.7058568014 0.0394041371 + 6 C 0.2514511777 0.8062436895 0.4887838073 + 7 C 0.8282064802 -0.0986463137 -0.5974316249 + 8 C 2.0470707656 -0.8727756332 -0.1196174858 + 9 O 3.1103804906 -0.0347849842 0.2945418898 + 10 H -0.8203712540 2.1209003156 -0.9620806225 + 11 H -1.4603657849 2.2089863126 0.7695389434 + 12 H -0.0843312724 0.1899809522 1.3291797718 + 13 H 1.0551204145 1.4410427292 0.8843927644 + 14 H 0.0726206524 -0.8130393340 -0.9362724786 + 15 H 1.1039674909 0.5041960548 -1.4707757037 + 16 H 1.7885014751 -1.4740299762 0.7544596938 + 17 H 2.3797646175 -1.5645219509 -0.9024092221 + 18 H 3.4199621950 0.4596189528 -0.4659875926 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 319.03121465 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6473 shell pairs + There are 35237 function pairs ( 44385 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5808031899 7.74e-05 + 2 -384.5810259714 1.87e-05 + 3 -384.5810355925 1.61e-05 + 4 -384.5810426882 4.29e-06 + 5 -384.5810433769 2.00e-06 + 6 -384.5810435654 5.13e-07 + 7 -384.5810435998 1.71e-07 + 8 -384.5810436046 4.82e-08 + 9 -384.5810436048 2.63e-08 + 10 -384.5810436049 9.64e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 483.97s wall 31.00s + = 0.755065927 + SCF energy in the final basis set = -384.5810436049 + Total energy in the final basis set = -384.5810436049 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3011 -19.2930 -19.2486 -10.3275 -10.3083 -10.2905 -10.2836 -1.2279 + -1.1273 -0.9849 -0.9095 -0.8303 -0.7369 -0.6905 -0.6298 -0.5934 + -0.5872 -0.5571 -0.5497 -0.5343 -0.5137 -0.4977 -0.4691 -0.4504 + -0.4332 -0.4101 -0.3930 -0.3732 -0.3643 -0.3037 + -- Virtual -- + 0.1004 0.1078 0.1216 0.1460 0.1489 0.1601 0.1764 0.1926 + 0.1958 0.2029 0.2084 0.2193 0.2437 0.2615 0.2801 0.2990 + 0.3089 0.3122 0.3294 0.3419 0.3827 0.3853 0.4182 0.4378 + 0.4418 0.4490 0.4658 0.4695 0.4768 0.4834 0.4982 0.5010 + 0.5094 0.5148 0.5259 0.5361 0.5424 0.5576 0.5666 0.5824 + 0.5928 0.5992 0.6188 0.6439 0.6530 0.6688 0.6733 0.6975 + 0.7151 0.7357 0.7590 0.7696 0.7827 0.8455 0.8522 0.8925 + 0.9008 0.9158 0.9337 0.9427 0.9648 0.9768 1.0384 1.0497 + 1.0952 1.0959 1.1577 1.1890 1.2067 1.2122 1.2418 1.2625 + 1.2766 1.2780 1.2884 1.3156 1.3720 1.4184 1.4397 1.4727 + 1.5315 1.5561 1.5664 1.5938 1.6159 1.6371 1.6583 1.6645 + 1.6789 1.6923 1.7015 1.7303 1.7444 1.7785 1.8040 1.8213 + 1.8473 1.8610 1.8732 1.8811 1.9253 1.9310 1.9345 1.9771 + 1.9901 1.9996 2.0314 2.0617 2.0742 2.0976 2.1209 2.1343 + 2.1718 2.1755 2.2014 2.2410 2.2508 2.3110 2.3242 2.3391 + 2.3486 2.3600 2.3824 2.4078 2.4103 2.4328 2.4705 2.4887 + 2.5231 2.5291 2.5350 2.5712 2.5788 2.6206 2.6328 2.6466 + 2.6762 2.6987 2.7100 2.7253 2.7472 2.7654 2.7687 2.7786 + 2.7860 2.8160 2.8239 2.8519 2.8608 2.9012 2.9343 2.9416 + 2.9519 2.9849 3.0103 3.0746 3.0855 3.1245 3.1291 3.1403 + 3.1757 3.1896 3.2123 3.2358 3.2486 3.2874 3.3191 3.3329 + 3.3456 3.3588 3.3823 3.3942 3.4130 3.4444 3.4879 3.4982 + 3.5385 3.5886 3.6024 3.6306 3.6476 3.6834 3.7359 3.7728 + 3.8236 3.8370 3.8835 3.9447 3.9606 3.9765 4.0124 4.0694 + 4.0960 4.1564 4.1779 4.2034 4.2161 4.2861 4.3460 4.4293 + 4.5552 4.5716 4.6230 4.6481 4.6693 4.7367 4.8123 4.8398 + 4.8572 4.9063 4.9392 4.9500 4.9647 5.0831 5.1946 5.3481 + 5.3997 5.4351 5.4943 5.5452 5.5608 5.5773 5.8364 5.8744 + 5.9525 5.9781 6.0054 6.2080 6.3231 6.3889 6.3959 6.4351 + 6.4444 6.4638 6.5342 6.5461 6.7773 6.8424 6.8733 6.8791 + 7.0611 7.1209 7.2051 7.2350 7.3577 8.1926 22.3656 22.5013 + 22.5832 22.6200 43.5081 43.8708 43.8978 + + Beta MOs + -- Occupied -- +-19.3011 -19.2901 -19.2485 -10.3276 -10.2978 -10.2910 -10.2834 -1.2242 + -1.1272 -0.9795 -0.9012 -0.8169 -0.7241 -0.6811 -0.6237 -0.5923 + -0.5798 -0.5528 -0.5449 -0.5286 -0.5101 -0.4903 -0.4613 -0.4465 + -0.4282 -0.4087 -0.3856 -0.3687 -0.3626 + -- Virtual -- + -0.0146 0.1007 0.1082 0.1254 0.1474 0.1495 0.1625 0.1794 + 0.1940 0.1964 0.2029 0.2087 0.2208 0.2440 0.2656 0.2837 + 0.3014 0.3113 0.3136 0.3368 0.3564 0.3840 0.3890 0.4221 + 0.4406 0.4429 0.4556 0.4676 0.4741 0.4785 0.4858 0.5006 + 0.5045 0.5156 0.5198 0.5278 0.5371 0.5470 0.5587 0.5688 + 0.5856 0.5953 0.6010 0.6197 0.6465 0.6544 0.6700 0.6753 + 0.6991 0.7166 0.7375 0.7619 0.7805 0.7889 0.8480 0.8559 + 0.8949 0.9019 0.9187 0.9378 0.9466 0.9709 0.9818 1.0405 + 1.0521 1.0984 1.1061 1.1653 1.1917 1.2097 1.2141 1.2484 + 1.2657 1.2784 1.2815 1.2908 1.3197 1.3744 1.4218 1.4416 + 1.4730 1.5346 1.5595 1.5771 1.6186 1.6329 1.6386 1.6613 + 1.6665 1.6836 1.6956 1.7027 1.7313 1.7469 1.7827 1.8055 + 1.8245 1.8493 1.8661 1.8752 1.8830 1.9287 1.9333 1.9380 + 1.9808 1.9915 2.0026 2.0347 2.0633 2.0765 2.1038 2.1246 + 2.1412 2.1740 2.1815 2.2039 2.2433 2.2580 2.3137 2.3262 + 2.3442 2.3516 2.3621 2.3854 2.4110 2.4193 2.4374 2.4728 + 2.4921 2.5259 2.5331 2.5367 2.5726 2.5831 2.6239 2.6339 + 2.6533 2.6835 2.7011 2.7193 2.7274 2.7484 2.7689 2.7723 + 2.7839 2.7903 2.8178 2.8277 2.8555 2.8699 2.9067 2.9396 + 2.9526 2.9594 2.9884 3.0127 3.0823 3.0923 3.1324 3.1429 + 3.1608 3.1797 3.1943 3.2231 3.2381 3.2643 3.2956 3.3257 + 3.3438 3.3559 3.3681 3.3897 3.4086 3.4244 3.4468 3.4930 + 3.5060 3.5447 3.5951 3.6118 3.6350 3.6528 3.6924 3.7460 + 3.7838 3.8255 3.8404 3.8940 3.9550 3.9637 3.9781 4.0203 + 4.0731 4.1045 4.1637 4.1858 4.2086 4.2228 4.2947 4.3509 + 4.4312 4.5639 4.5776 4.6255 4.6518 4.6717 4.7378 4.8191 + 4.8467 4.8595 4.9081 4.9408 4.9511 4.9663 5.0896 5.1981 + 5.3483 5.4022 5.4352 5.4977 5.5489 5.5610 5.5805 5.8365 + 5.8745 5.9545 5.9805 6.0055 6.2102 6.3325 6.3893 6.3998 + 6.4380 6.4472 6.4677 6.5389 6.5464 6.7775 6.8439 6.8738 + 6.8834 7.0612 7.1243 7.2083 7.2351 7.3616 8.1940 22.3814 + 22.5030 22.5832 22.6207 43.5089 43.8709 43.8999 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.335809 0.003430 + 2 O -0.319287 0.078946 + 3 H 0.332466 -0.000014 + 4 H 0.317612 0.003607 + 5 C -0.433797 0.912384 + 6 C -0.134806 -0.055512 + 7 C -0.268978 0.016139 + 8 C 0.007040 -0.001344 + 9 O -0.475354 0.001803 + 10 H 0.165482 -0.018909 + 11 H 0.168541 -0.020221 + 12 H 0.115210 0.017801 + 13 H 0.126024 0.062126 + 14 H 0.134381 -0.000002 + 15 H 0.094496 -0.000711 + 16 H 0.096386 0.000033 + 17 H 0.102170 0.000404 + 18 H 0.308222 0.000042 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1369 Y 1.6619 Z 0.1665 + Tot 1.6758 + Quadrupole Moments (Debye-Ang) + XX -47.7917 XY -0.9993 YY -43.5858 + XZ -11.7417 YZ -2.0175 ZZ -42.3655 + Octopole Moments (Debye-Ang^2) + XXX -20.5261 XXY 5.5790 XYY -0.1116 + YYY -4.9726 XXZ 2.0065 XYZ 2.7307 + YYZ 0.5046 XZZ -7.0345 YZZ -2.9256 + ZZZ 3.6499 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1111.2702 XXXY 55.8480 XXYY -224.1863 + XYYY 1.9917 YYYY -311.7207 XXXZ -137.8746 + XXYZ -20.9354 XYYZ -5.2174 YYYZ -4.5873 + XXZZ -186.2556 XYZZ 6.4594 YYZZ -64.1815 + XZZZ -14.4531 YZZZ -9.7075 ZZZZ -122.1033 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005686 0.0015781 0.0011377 0.0042354 -0.0016417 -0.0006076 + 2 0.0020599 0.0003193 0.0011062 0.0028671 -0.0015075 -0.0007908 + 3 -0.0017933 0.0017584 -0.0009591 0.0029370 -0.0002861 -0.0001905 + 7 8 9 10 11 12 + 1 -0.0001340 -0.0000488 -0.0002115 -0.0008810 -0.0009336 0.0003079 + 2 -0.0004310 -0.0000974 0.0001538 -0.0013439 -0.0011438 -0.0010954 + 3 -0.0000871 0.0000075 0.0000867 0.0000606 -0.0001192 0.0001280 + 13 14 15 16 17 18 + 1 -0.0027635 0.0003619 -0.0001398 0.0001412 0.0002574 -0.0000895 + 2 0.0011510 -0.0008464 -0.0001775 -0.0001507 -0.0001031 0.0000302 + 3 -0.0012467 -0.0006929 0.0001611 0.0000575 0.0001253 0.0000526 + Max gradient component = 4.235E-03 + RMS gradient = 1.188E-03 + Gradient time: CPU 152.66 s wall 9.71 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 6 E= -384.581044 |G|= 0.008731 S_lin= 0.5710 S_tot= 0.6373 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3641281276 -1.1651734384 0.4801055175 + 2 O -2.7030826278 -0.2237553280 -0.5756637836 + 3 H -3.0686623029 -0.9789751626 1.1189762117 + 4 H -2.0821425911 0.4836801374 -0.3981409258 + 5 C -0.8227372974 1.7195622195 0.0420052935 + 6 C 0.2569752992 0.8134332421 0.4905153148 + 7 C 0.8294242765 -0.0947277301 -0.5966396260 + 8 C 2.0475143614 -0.8718905062 -0.1196860997 + 9 O 3.1123036912 -0.0361829986 0.2937535829 + 10 H -0.8123617505 2.1331178072 -0.9626318369 + 11 H -1.4518779248 2.2193847508 0.7706229649 + 12 H -0.0871305298 0.1999392026 1.3280161006 + 13 H 1.0802442119 1.4305788624 0.8957265532 + 14 H 0.0693306302 -0.8053445433 -0.9299734079 + 15 H 1.1052381849 0.5058098637 -1.4722406586 + 16 H 1.7872175400 -1.4726601799 0.7539371385 + 17 H 2.3774241152 -1.5635843830 -0.9035487359 + 18 H 3.4207760881 0.4593441956 -0.4664655596 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 317.87501433 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6469 shell pairs + There are 35207 function pairs ( 44345 Cartesian) + Smallest overlap matrix eigenvalue = 1.85E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5790212937 1.89e-04 + 2 -384.5803845921 6.73e-05 + 3 -384.5804262454 7.30e-05 + 4 -384.5805726175 1.02e-05 + 5 -384.5805790238 4.97e-06 + 6 -384.5805809539 1.56e-06 + 7 -384.5805812596 5.24e-07 + 8 -384.5805812968 2.30e-07 + 9 -384.5805813007 1.06e-07 + 10 -384.5805813019 5.77e-08 + 11 -384.5805813024 2.82e-08 + 12 -384.5805813026 1.02e-08 + 13 -384.5805813026 3.15e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 619.15s wall 39.00s + = 0.754828086 + SCF energy in the final basis set = -384.5805813026 + Total energy in the final basis set = -384.5805813026 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3060 -19.2954 -19.2485 -10.3273 -10.3068 -10.2900 -10.2832 -1.2166 + -1.1274 -0.9972 -0.9084 -0.8291 -0.7356 -0.6892 -0.6253 -0.5931 + -0.5851 -0.5568 -0.5491 -0.5336 -0.5108 -0.4965 -0.4690 -0.4490 + -0.4326 -0.4098 -0.3981 -0.3795 -0.3644 -0.3035 + -- Virtual -- + 0.0895 0.1054 0.1169 0.1402 0.1487 0.1571 0.1760 0.1924 + 0.1960 0.2037 0.2082 0.2192 0.2438 0.2607 0.2787 0.3005 + 0.3081 0.3131 0.3311 0.3413 0.3829 0.3850 0.4182 0.4379 + 0.4426 0.4488 0.4661 0.4687 0.4759 0.4834 0.4986 0.5012 + 0.5087 0.5142 0.5263 0.5360 0.5430 0.5569 0.5667 0.5821 + 0.5929 0.6000 0.6176 0.6441 0.6528 0.6704 0.6723 0.6987 + 0.7139 0.7348 0.7559 0.7711 0.7809 0.8435 0.8514 0.8928 + 0.9029 0.9155 0.9333 0.9400 0.9644 0.9765 1.0383 1.0499 + 1.0940 1.0955 1.1587 1.1867 1.2057 1.2118 1.2388 1.2586 + 1.2764 1.2783 1.2854 1.3150 1.3728 1.4125 1.4380 1.4721 + 1.5315 1.5557 1.5652 1.5836 1.6173 1.6381 1.6581 1.6657 + 1.6796 1.6930 1.7016 1.7292 1.7438 1.7713 1.8042 1.8171 + 1.8405 1.8472 1.8629 1.8707 1.9181 1.9296 1.9336 1.9799 + 1.9896 1.9976 2.0288 2.0610 2.0729 2.0971 2.1170 2.1243 + 2.1670 2.1719 2.1966 2.2355 2.2446 2.3075 2.3205 2.3382 + 2.3424 2.3542 2.3743 2.3963 2.4069 2.4320 2.4682 2.4798 + 2.5104 2.5237 2.5344 2.5681 2.5795 2.6119 2.6289 2.6447 + 2.6719 2.6943 2.7053 2.7222 2.7447 2.7479 2.7684 2.7728 + 2.7877 2.8128 2.8210 2.8417 2.8536 2.8843 2.9342 2.9416 + 2.9483 2.9819 3.0044 3.0740 3.0861 3.1213 3.1269 3.1410 + 3.1750 3.1819 3.2083 3.2367 3.2444 3.2843 3.3180 3.3295 + 3.3383 3.3558 3.3798 3.3858 3.4119 3.4454 3.4856 3.4980 + 3.5349 3.5909 3.5981 3.6302 3.6484 3.6795 3.7321 3.7711 + 3.8094 3.8371 3.8775 3.9452 3.9619 3.9773 4.0029 4.0698 + 4.0901 4.1436 4.1549 4.1762 4.2138 4.2861 4.3444 4.4259 + 4.5440 4.5708 4.6221 4.6463 4.6722 4.7356 4.8128 4.8431 + 4.8680 4.9151 4.9477 4.9526 4.9795 5.0802 5.2173 5.3483 + 5.3873 5.4352 5.4830 5.5391 5.5473 5.5614 5.8368 5.8669 + 5.8749 5.8986 6.0062 6.1732 6.3391 6.3840 6.3900 6.4123 + 6.4241 6.4398 6.5254 6.5459 6.7776 6.8125 6.8652 6.8744 + 7.0514 7.0615 7.1679 7.2353 7.3338 8.0585 22.3562 22.5008 + 22.5821 22.6160 43.4726 43.8555 43.8714 + + Beta MOs + -- Occupied -- +-19.3060 -19.2931 -19.2484 -10.3273 -10.2961 -10.2905 -10.2830 -1.2136 + -1.1272 -0.9931 -0.9001 -0.8156 -0.7229 -0.6793 -0.6201 -0.5919 + -0.5790 -0.5531 -0.5444 -0.5276 -0.5079 -0.4891 -0.4611 -0.4451 + -0.4274 -0.4082 -0.3936 -0.3764 -0.3625 + -- Virtual -- + -0.0116 0.0907 0.1058 0.1196 0.1428 0.1489 0.1585 0.1784 + 0.1939 0.1963 0.2037 0.2086 0.2209 0.2443 0.2649 0.2821 + 0.3024 0.3108 0.3135 0.3384 0.3562 0.3843 0.3888 0.4222 + 0.4407 0.4433 0.4551 0.4672 0.4728 0.4784 0.4856 0.5003 + 0.5048 0.5146 0.5199 0.5286 0.5370 0.5472 0.5581 0.5685 + 0.5859 0.5952 0.6019 0.6186 0.6466 0.6542 0.6717 0.6741 + 0.7004 0.7157 0.7363 0.7590 0.7818 0.7866 0.8465 0.8540 + 0.8954 0.9041 0.9187 0.9373 0.9437 0.9709 0.9816 1.0407 + 1.0523 1.0975 1.1050 1.1667 1.1892 1.2089 1.2135 1.2447 + 1.2622 1.2782 1.2816 1.2879 1.3189 1.3755 1.4158 1.4395 + 1.4725 1.5348 1.5594 1.5769 1.6152 1.6273 1.6395 1.6605 + 1.6676 1.6838 1.6963 1.7023 1.7302 1.7460 1.7749 1.8057 + 1.8204 1.8417 1.8488 1.8675 1.8739 1.9229 1.9310 1.9365 + 1.9836 1.9910 2.0004 2.0315 2.0625 2.0746 2.1044 2.1206 + 2.1330 2.1713 2.1744 2.1988 2.2400 2.2488 2.3100 2.3228 + 2.3425 2.3459 2.3565 2.3772 2.4064 2.4086 2.4370 2.4704 + 2.4841 2.5129 2.5280 2.5359 2.5692 2.5838 2.6148 2.6301 + 2.6505 2.6793 2.6966 2.7140 2.7233 2.7486 2.7533 2.7703 + 2.7766 2.7917 2.8162 2.8238 2.8449 2.8628 2.8895 2.9386 + 2.9500 2.9579 2.9860 3.0061 3.0826 3.0919 3.1312 3.1439 + 3.1592 3.1790 3.1867 3.2184 3.2387 3.2616 3.2945 3.3272 + 3.3401 3.3497 3.3648 3.3853 3.4043 3.4174 3.4477 3.4907 + 3.5066 3.5404 3.5972 3.6087 3.6349 3.6532 3.6895 3.7431 + 3.7808 3.8116 3.8407 3.8865 3.9547 3.9647 3.9789 4.0107 + 4.0728 4.0981 4.1452 4.1616 4.1837 4.2248 4.2946 4.3492 + 4.4282 4.5532 4.5767 4.6244 4.6497 4.6745 4.7367 4.8204 + 4.8503 4.8693 4.9164 4.9487 4.9537 4.9810 5.0869 5.2198 + 5.3485 5.3891 5.4354 5.4839 5.5435 5.5499 5.5616 5.8370 + 5.8681 5.8751 5.9004 6.0063 6.1743 6.3435 6.3863 6.3906 + 6.4139 6.4287 6.4441 6.5290 6.5462 6.7778 6.8136 6.8682 + 6.8748 7.0539 7.0617 7.1698 7.2355 7.3374 8.0596 22.3724 + 22.5023 22.5820 22.6166 43.4733 43.8571 43.8715 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.338830 0.000645 + 2 O -0.314054 0.057161 + 3 H 0.336090 0.000050 + 4 H 0.315126 0.008532 + 5 C -0.436045 0.933195 + 6 C -0.134648 -0.059531 + 7 C -0.268300 0.017119 + 8 C 0.007745 -0.001229 + 9 O -0.475217 0.001930 + 10 H 0.165329 -0.019936 + 11 H 0.167404 -0.021176 + 12 H 0.115210 0.018719 + 13 H 0.126315 0.064842 + 14 H 0.132981 -0.000115 + 15 H 0.094604 -0.000731 + 16 H 0.096058 0.000021 + 17 H 0.101877 0.000461 + 18 H 0.308355 0.000041 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0487 Y 1.6045 Z 0.1482 + Tot 1.6120 + Quadrupole Moments (Debye-Ang) + XX -47.5361 XY -0.9731 YY -43.7901 + XZ -11.7176 YZ -2.1153 ZZ -42.3591 + Octopole Moments (Debye-Ang^2) + XXX -21.4629 XXY 5.6563 XYY -0.1948 + YYY -5.4743 XXZ 2.1305 XYZ 3.0045 + YYZ 0.4978 XZZ -7.2328 YZZ -2.9802 + ZZZ 3.6011 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1112.4169 XXXY 54.6127 XXYY -225.2459 + XYYY 0.5713 YYYY -316.8374 XXXZ -139.0405 + XXYZ -21.6716 XYYZ -5.5021 YYYZ -4.5960 + XXZZ -186.3288 XYZZ 6.1075 YYZZ -65.0819 + XZZZ -14.9478 YZZZ -9.6301 ZZZZ -123.4286 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0085843 0.0156296 -0.0041303 -0.0141542 -0.0010391 -0.0053720 + 2 -0.0141226 0.0335139 0.0022775 -0.0156376 -0.0043895 -0.0019865 + 3 0.0085720 -0.0073284 0.0043045 -0.0038325 0.0005630 -0.0013689 + 7 8 9 10 11 12 + 1 -0.0001553 0.0006255 -0.0003918 -0.0009903 -0.0011893 0.0004819 + 2 -0.0008696 -0.0002059 0.0001546 -0.0002854 -0.0003615 -0.0002710 + 3 -0.0005414 0.0003453 0.0000417 -0.0011853 0.0003800 -0.0003495 + 13 14 15 16 17 18 + 1 0.0015402 0.0004752 0.0000116 0.0000410 0.0001475 -0.0001143 + 2 0.0024906 -0.0001701 -0.0000649 -0.0000659 -0.0000085 0.0000023 + 3 0.0006568 -0.0001559 -0.0001961 -0.0000745 0.0000998 0.0000694 + Max gradient component = 3.351E-02 + RMS gradient = 6.582E-03 + Gradient time: CPU 146.47 s wall 9.26 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.581044 |G| = 0.008731 G.D1 = -0.008731 + IRC --- Point 2 E = -384.580581 |G| = 0.048366 G.D1 = 0.015356 + IRC --- Angle(G1/G2) = 108.51 Deg. Curvature = 0.1606 + IRC --- Minimum along SD direction = 0.054371 + IRC --- SD step rejected. Backing up to the estimated minimum. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3674240075 -1.1532344705 0.4697118115 + 2 O -2.6939361004 -0.2219046107 -0.5654721812 + 3 H -3.0620681961 -0.9725638634 1.1134173751 + 4 H -2.0575940685 0.5002976811 -0.3811182485 + 5 C -0.8322527232 1.7108246574 0.0403469884 + 6 C 0.2534535274 0.8088497145 0.4894114335 + 7 C 0.8286478995 -0.0972259295 -0.5971445460 + 8 C 2.0472315575 -0.8724547978 -0.1196423565 + 9 O 3.1110776005 -0.0352917279 0.2942561492 + 10 H -0.8174680182 2.1253288371 -0.9622804233 + 11 H -1.4572891573 2.2127554748 0.7699318729 + 12 H -0.0853459301 0.1935905578 1.3287579714 + 13 H 1.0642271347 1.4372498508 0.8885009668 + 14 H 0.0714281053 -0.8102501734 -0.9339892300 + 15 H 1.1044280843 0.5047810184 -1.4713067116 + 16 H 1.7880360822 -1.4735334608 0.7542702812 + 17 H 2.3789162466 -1.5641821071 -0.9028222661 + 18 H 3.4202572100 0.4595193605 -0.4661608431 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.60667518 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6473 shell pairs + There are 35235 function pairs ( 44382 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5806780570 1.19e-04 + 2 -384.5812151921 4.18e-05 + 3 -384.5812328010 4.48e-05 + 4 -384.5812876858 6.11e-06 + 5 -384.5812902000 3.08e-06 + 6 -384.5812909680 1.03e-06 + 7 -384.5812911100 3.51e-07 + 8 -384.5812911280 1.40e-07 + 9 -384.5812911294 6.41e-08 + 10 -384.5812911297 3.20e-08 + 11 -384.5812911299 1.54e-08 + 12 -384.5812911299 5.84e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 556.20s wall 35.00s + = 0.754961602 + SCF energy in the final basis set = -384.5812911299 + Total energy in the final basis set = -384.5812911299 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3028 -19.2939 -19.2486 -10.3275 -10.3078 -10.2903 -10.2835 -1.2235 + -1.1274 -0.9893 -0.9092 -0.8299 -0.7365 -0.6900 -0.6281 -0.5933 + -0.5864 -0.5570 -0.5495 -0.5341 -0.5126 -0.4973 -0.4691 -0.4499 + -0.4330 -0.4100 -0.3947 -0.3755 -0.3644 -0.3038 + -- Virtual -- + 0.0978 0.1066 0.1197 0.1436 0.1487 0.1586 0.1761 0.1925 + 0.1958 0.2032 0.2083 0.2193 0.2437 0.2612 0.2795 0.2995 + 0.3086 0.3124 0.3300 0.3417 0.3828 0.3852 0.4182 0.4378 + 0.4421 0.4489 0.4659 0.4693 0.4764 0.4834 0.4983 0.5011 + 0.5092 0.5146 0.5260 0.5360 0.5426 0.5573 0.5667 0.5822 + 0.5928 0.5995 0.6183 0.6439 0.6529 0.6694 0.6729 0.6980 + 0.7147 0.7353 0.7578 0.7701 0.7820 0.8448 0.8519 0.8926 + 0.9016 0.9157 0.9336 0.9416 0.9646 0.9767 1.0384 1.0498 + 1.0948 1.0958 1.1580 1.1882 1.2063 1.2121 1.2408 1.2610 + 1.2766 1.2781 1.2871 1.3152 1.3723 1.4163 1.4389 1.4725 + 1.5315 1.5559 1.5660 1.5897 1.6164 1.6374 1.6582 1.6649 + 1.6791 1.6925 1.7016 1.7301 1.7441 1.7764 1.8041 1.8197 + 1.8474 1.8593 1.8644 1.8768 1.9232 1.9301 1.9339 1.9781 + 1.9899 1.9992 2.0305 2.0614 2.0740 2.0973 2.1192 2.1308 + 2.1700 2.1740 2.1994 2.2399 2.2475 2.3101 2.3229 2.3388 + 2.3468 2.3571 2.3794 2.4036 2.4088 2.4326 2.4697 2.4855 + 2.5185 2.5269 2.5347 2.5700 2.5790 2.6173 2.6314 2.6460 + 2.6744 2.6970 2.7086 2.7241 2.7471 2.7587 2.7682 2.7764 + 2.7865 2.8149 2.8223 2.8492 2.8575 2.8942 2.9342 2.9416 + 2.9497 2.9838 3.0081 3.0745 3.0857 3.1237 3.1280 3.1404 + 3.1755 3.1866 3.2108 3.2361 3.2472 3.2865 3.3189 3.3317 + 3.3428 3.3574 3.3816 3.3907 3.4122 3.4447 3.4870 3.4980 + 3.5371 3.5895 3.6009 3.6305 3.6478 3.6820 3.7345 3.7719 + 3.8186 3.8370 3.8809 3.9449 3.9610 3.9767 4.0090 4.0698 + 4.0936 4.1557 4.1773 4.1848 4.2120 4.2861 4.3454 4.4281 + 4.5513 4.5712 4.6227 4.6474 4.6704 4.7363 4.8127 4.8409 + 4.8607 4.9091 4.9440 4.9509 4.9675 5.0821 5.2029 5.3482 + 5.3962 5.4351 5.4928 5.5387 5.5605 5.5664 5.8365 5.8745 + 5.9220 5.9488 6.0057 6.1960 6.3329 6.3888 6.3935 6.4243 + 6.4332 6.4545 6.5310 6.5460 6.7774 6.8323 6.8722 6.8755 + 7.0612 7.0954 7.1914 7.2351 7.3469 8.1426 22.3624 22.5011 + 22.5828 22.6186 43.4949 43.8710 43.8834 + + Beta MOs + -- Occupied -- +-19.3028 -19.2913 -19.2485 -10.3275 -10.2972 -10.2908 -10.2833 -1.2201 + -1.1272 -0.9844 -0.9008 -0.8164 -0.7237 -0.6804 -0.6223 -0.5921 + -0.5795 -0.5529 -0.5447 -0.5282 -0.5092 -0.4899 -0.4613 -0.4460 + -0.4279 -0.4085 -0.3886 -0.3716 -0.3626 + -- Virtual -- + -0.0134 0.0984 0.1071 0.1233 0.1457 0.1491 0.1606 0.1788 + 0.1940 0.1963 0.2032 0.2087 0.2209 0.2441 0.2653 0.2831 + 0.3017 0.3113 0.3133 0.3374 0.3562 0.3841 0.3889 0.4221 + 0.4407 0.4430 0.4554 0.4676 0.4735 0.4784 0.4857 0.5005 + 0.5046 0.5152 0.5198 0.5281 0.5370 0.5471 0.5585 0.5687 + 0.5856 0.5952 0.6013 0.6193 0.6466 0.6543 0.6706 0.6749 + 0.6996 0.7163 0.7370 0.7608 0.7809 0.7881 0.8475 0.8552 + 0.8950 0.9027 0.9187 0.9377 0.9454 0.9709 0.9817 1.0406 + 1.0521 1.0981 1.1057 1.1658 1.1908 1.2095 1.2139 1.2471 + 1.2644 1.2784 1.2816 1.2895 1.3193 1.3748 1.4197 1.4406 + 1.4728 1.5346 1.5595 1.5770 1.6179 1.6303 1.6389 1.6610 + 1.6668 1.6837 1.6959 1.7025 1.7311 1.7466 1.7803 1.8056 + 1.8229 1.8492 1.8618 1.8687 1.8790 1.9273 1.9320 1.9370 + 1.9818 1.9912 2.0022 2.0336 2.0630 2.0760 2.1040 2.1229 + 2.1384 2.1730 2.1789 2.2017 2.2425 2.2540 2.3127 2.3250 + 2.3438 2.3498 2.3592 2.3823 2.4099 2.4148 2.4372 2.4720 + 2.4892 2.5212 2.5311 2.5363 2.5712 2.5833 2.6205 2.6325 + 2.6524 2.6818 2.6994 2.7179 2.7257 2.7484 2.7654 2.7698 + 2.7809 2.7907 2.8173 2.8258 2.8522 2.8670 2.8996 2.9391 + 2.9527 2.9569 2.9875 3.0102 3.0825 3.0921 3.1319 3.1432 + 3.1604 3.1795 3.1912 3.2214 3.2383 3.2635 3.2952 3.3262 + 3.3426 3.3539 3.3668 3.3879 3.4076 3.4208 3.4470 3.4921 + 3.5062 3.5430 3.5959 3.6106 3.6349 3.6529 3.6914 3.7449 + 3.7825 3.8205 3.8405 3.8908 3.9549 3.9641 3.9783 4.0170 + 4.0732 4.1020 4.1627 4.1844 4.1874 4.2222 4.2946 4.3503 + 4.4302 4.5602 4.5771 4.6251 4.6510 4.6727 4.7374 4.8198 + 4.8480 4.8625 4.9107 4.9453 4.9521 4.9692 5.0887 5.2060 + 5.3484 5.3984 5.4353 5.4951 5.5428 5.5609 5.5693 5.8367 + 5.8747 5.9236 5.9511 6.0058 6.1977 6.3410 6.3893 6.3968 + 6.4274 6.4359 6.4582 6.5352 6.5463 6.7776 6.8336 6.8736 + 6.8783 7.0614 7.0984 7.1941 7.2352 7.3507 8.1438 22.3783 + 22.5027 22.5828 22.6193 43.4957 43.8711 43.8853 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.337144 0.002223 + 2 O -0.317830 0.070294 + 3 H 0.333799 0.000014 + 4 H 0.317354 0.005615 + 5 C -0.434841 0.920649 + 6 C -0.134755 -0.057005 + 7 C -0.268719 0.016521 + 8 C 0.007289 -0.001302 + 9 O -0.475303 0.001847 + 10 H 0.165523 -0.019277 + 11 H 0.168204 -0.020573 + 12 H 0.115248 0.018145 + 13 H 0.126139 0.063120 + 14 H 0.133884 -0.000046 + 15 H 0.094538 -0.000719 + 16 H 0.096276 0.000029 + 17 H 0.102067 0.000425 + 18 H 0.308270 0.000042 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1063 Y 1.6432 Z 0.1596 + Tot 1.6544 + Quadrupole Moments (Debye-Ang) + XX -47.7035 XY -0.9935 YY -43.6595 + XZ -11.7321 YZ -2.0524 ZZ -42.3639 + Octopole Moments (Debye-Ang^2) + XXX -20.8457 XXY 5.6155 XYY -0.1378 + YYY -5.1472 XXZ 2.0510 XYZ 2.8296 + YYZ 0.5021 XZZ -7.1027 YZZ -2.9438 + ZZZ 3.6339 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1111.7469 XXXY 55.3819 XXYY -224.5749 + XYYY 1.4698 YYYY -313.5597 XXXZ -138.2962 + XXYZ -21.1996 XYYZ -5.3180 YYYZ -4.5876 + XXZZ -186.2884 XYZZ 6.3307 YYZZ -64.5046 + XZZZ -14.6324 YZZZ -9.6784 ZZZZ -122.5787 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0028034 0.0059156 -0.0007654 -0.0017128 -0.0014884 -0.0023051 + 2 -0.0041321 0.0118732 0.0015167 -0.0029917 -0.0026110 -0.0012317 + 3 0.0022332 -0.0020353 0.0009978 0.0006723 0.0000031 -0.0006034 + 7 8 9 10 11 12 + 1 -0.0001423 0.0001960 -0.0002758 -0.0009098 -0.0010115 0.0003695 + 2 -0.0005875 -0.0001362 0.0001525 -0.0009515 -0.0008492 -0.0007923 + 3 -0.0002539 0.0001294 0.0000695 -0.0003843 0.0000626 -0.0000469 + 13 14 15 16 17 18 + 1 -0.0012193 0.0004070 -0.0000851 0.0001051 0.0002177 -0.0000989 + 2 0.0016430 -0.0005969 -0.0001370 -0.0001200 -0.0000687 0.0000202 + 3 -0.0005622 -0.0004996 0.0000323 0.0000100 0.0001163 0.0000590 + Max gradient component = 1.187E-02 + RMS gradient = 2.164E-03 + Gradient time: CPU 148.07 s wall 9.41 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.054371 + IRC --- Point 1 E = -384.581044 |G| = 0.008731 G.D1 = -0.008731 + IRC --- Point 2 E = -384.581291 |G| = 0.015902 G.D1 = -0.000315 + IRC --- Angle(G1/G2) = 88.86 Deg. Curvature = 0.1548 + IRC --- Minimum along SD direction = 0.056407 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.076127 + IRC --- chosen bisector length : B_len = 0.038063 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3708970833 -1.1461023736 0.4647367837 + 2 O -2.6966874250 -0.2321195390 -0.5607336585 + 3 H -3.0595012036 -0.9721133676 1.1109344475 + 4 H -2.0490659262 0.5077281519 -0.3768872008 + 5 C -0.8336113319 1.7107027354 0.0398727240 + 6 C 0.2545376148 0.8086609388 0.4896434527 + 7 C 0.8285559358 -0.0974046389 -0.5970583899 + 8 C 2.0469738097 -0.8724920344 -0.1197470029 + 9 O 3.1109785263 -0.0351763231 0.2943361570 + 10 H -0.8180965738 2.1239753487 -0.9618328486 + 11 H -1.4579123996 2.2116391121 0.7696787613 + 12 H -0.0851728933 0.1925025417 1.3290113044 + 13 H 1.0607768041 1.4376599992 0.8869554406 + 14 H 0.0716562154 -0.8111047892 -0.9346788945 + 15 H 1.1042748110 0.5046124798 -1.4710704268 + 16 H 1.7881736909 -1.4736732002 0.7543559702 + 17 H 2.3791435354 -1.5642899084 -0.9027209922 + 18 H 3.4201991400 0.4595508784 -0.4661275837 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.85297869 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6472 shell pairs + There are 35214 function pairs ( 44352 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5808648479 9.21e-05 + 2 -384.5811620108 3.24e-05 + 3 -384.5811701891 3.43e-05 + 4 -384.5812018407 4.18e-06 + 5 -384.5812030761 2.11e-06 + 6 -384.5812034208 7.64e-07 + 7 -384.5812035027 2.59e-07 + 8 -384.5812035129 7.33e-08 + 9 -384.5812035133 4.04e-08 + 10 -384.5812035134 1.69e-08 + 11 -384.5812035134 6.99e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 512.89s wall 32.00s + = 0.755097781 + SCF energy in the final basis set = -384.5812035134 + Total energy in the final basis set = -384.5812035134 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3005 -19.2933 -19.2487 -10.3276 -10.3086 -10.2905 -10.2837 -1.2292 + -1.1274 -0.9828 -0.9094 -0.8302 -0.7369 -0.6905 -0.6298 -0.5934 + -0.5873 -0.5572 -0.5498 -0.5344 -0.5141 -0.4977 -0.4691 -0.4504 + -0.4331 -0.4101 -0.3924 -0.3722 -0.3644 -0.3039 + -- Virtual -- + 0.1010 0.1082 0.1222 0.1468 0.1490 0.1608 0.1766 0.1925 + 0.1958 0.2031 0.2083 0.2192 0.2433 0.2602 0.2792 0.2985 + 0.3086 0.3122 0.3295 0.3419 0.3826 0.3849 0.4176 0.4378 + 0.4416 0.4484 0.4650 0.4690 0.4770 0.4834 0.4983 0.5011 + 0.5094 0.5148 0.5258 0.5361 0.5420 0.5575 0.5665 0.5819 + 0.5933 0.5994 0.6184 0.6443 0.6530 0.6683 0.6730 0.6977 + 0.7152 0.7346 0.7579 0.7692 0.7821 0.8446 0.8521 0.8927 + 0.9011 0.9154 0.9333 0.9415 0.9648 0.9763 1.0381 1.0492 + 1.0940 1.0953 1.1578 1.1890 1.2059 1.2117 1.2411 1.2622 + 1.2763 1.2776 1.2883 1.3155 1.3718 1.4179 1.4387 1.4724 + 1.5311 1.5556 1.5658 1.5889 1.6158 1.6371 1.6578 1.6644 + 1.6788 1.6923 1.7008 1.7305 1.7442 1.7784 1.8039 1.8216 + 1.8477 1.8612 1.8767 1.8824 1.9247 1.9311 1.9337 1.9772 + 1.9895 1.9991 2.0310 2.0611 2.0743 2.0972 2.1214 2.1349 + 2.1725 2.1764 2.2000 2.2408 2.2503 2.3122 2.3245 2.3379 + 2.3481 2.3597 2.3823 2.4059 2.4096 2.4319 2.4701 2.4871 + 2.5217 2.5297 2.5351 2.5720 2.5782 2.6203 2.6332 2.6477 + 2.6747 2.6980 2.7088 2.7260 2.7469 2.7656 2.7691 2.7782 + 2.7861 2.8151 2.8231 2.8527 2.8593 2.9014 2.9338 2.9372 + 2.9503 2.9849 3.0107 3.0743 3.0854 3.1231 3.1275 3.1394 + 3.1754 3.1867 3.2111 3.2359 3.2473 3.2863 3.3178 3.3309 + 3.3425 3.3577 3.3808 3.3884 3.4113 3.4442 3.4863 3.4971 + 3.5376 3.5889 3.6013 3.6303 3.6475 3.6815 3.7333 3.7698 + 3.8246 3.8369 3.8799 3.9445 3.9602 3.9759 4.0090 4.0693 + 4.0944 4.1550 4.1772 4.2059 4.2216 4.2861 4.3452 4.4287 + 4.5537 4.5710 4.6221 4.6468 4.6692 4.7363 4.8121 4.8404 + 4.8555 4.9050 4.9361 4.9496 4.9644 5.0819 5.1887 5.3480 + 5.3998 5.4350 5.4920 5.5455 5.5607 5.5795 5.8362 5.8741 + 5.9612 5.9850 6.0054 6.2087 6.3033 6.3888 6.3956 6.4372 + 6.4472 6.4666 6.5342 6.5459 6.7773 6.8447 6.8732 6.8796 + 7.0611 7.1285 7.2058 7.2349 7.3598 8.2097 22.3646 22.5005 + 22.5829 22.6192 43.5094 43.8708 43.9001 + + Beta MOs + -- Occupied -- +-19.3005 -19.2904 -19.2486 -10.3276 -10.2981 -10.2910 -10.2835 -1.2256 + -1.1272 -0.9775 -0.9011 -0.8168 -0.7241 -0.6812 -0.6239 -0.5922 + -0.5799 -0.5529 -0.5449 -0.5287 -0.5105 -0.4903 -0.4614 -0.4465 + -0.4282 -0.4087 -0.3849 -0.3676 -0.3627 + -- Virtual -- + -0.0151 0.1013 0.1086 0.1260 0.1479 0.1498 0.1632 0.1798 + 0.1940 0.1964 0.2031 0.2086 0.2207 0.2439 0.2649 0.2829 + 0.3009 0.3110 0.3134 0.3368 0.3567 0.3839 0.3886 0.4217 + 0.4406 0.4428 0.4553 0.4674 0.4725 0.4782 0.4857 0.5007 + 0.5045 0.5157 0.5197 0.5277 0.5371 0.5465 0.5586 0.5686 + 0.5850 0.5957 0.6011 0.6193 0.6470 0.6544 0.6695 0.6748 + 0.6993 0.7168 0.7365 0.7609 0.7800 0.7880 0.8473 0.8556 + 0.8951 0.9023 0.9184 0.9375 0.9454 0.9711 0.9812 1.0403 + 1.0516 1.0977 1.1048 1.1656 1.1917 1.2092 1.2135 1.2477 + 1.2652 1.2780 1.2811 1.2907 1.3195 1.3743 1.4214 1.4406 + 1.4728 1.5343 1.5592 1.5764 1.6177 1.6292 1.6385 1.6606 + 1.6662 1.6834 1.6954 1.7018 1.7315 1.7466 1.7826 1.8054 + 1.8248 1.8497 1.8664 1.8788 1.8840 1.9281 1.9332 1.9371 + 1.9810 1.9909 2.0020 2.0343 2.0629 2.0764 2.1036 2.1249 + 2.1416 2.1745 2.1830 2.2026 2.2432 2.2570 2.3148 2.3264 + 2.3428 2.3511 2.3617 2.3853 2.4106 2.4175 2.4363 2.4724 + 2.4905 2.5248 2.5332 2.5370 2.5734 2.5824 2.6236 2.6342 + 2.6547 2.6818 2.7004 2.7182 2.7282 2.7482 2.7694 2.7723 + 2.7835 2.7901 2.8172 2.8267 2.8561 2.8681 2.9066 2.9395 + 2.9514 2.9538 2.9885 3.0131 3.0823 3.0918 3.1313 3.1422 + 3.1592 3.1794 3.1913 3.2218 3.2380 3.2633 3.2950 3.3254 + 3.3416 3.3539 3.3671 3.3872 3.4057 3.4189 3.4465 3.4918 + 3.5046 3.5435 3.5953 3.6107 3.6348 3.6527 3.6910 3.7441 + 3.7804 3.8265 3.8404 3.8894 3.9544 3.9635 3.9774 4.0173 + 4.0728 4.1029 4.1619 4.1848 4.2131 4.2265 4.2946 4.3500 + 4.4306 4.5625 4.5768 4.6245 4.6505 4.6715 4.7374 4.8191 + 4.8470 4.8582 4.9068 4.9378 4.9507 4.9660 5.0883 5.1923 + 5.3482 5.4024 5.4352 5.4956 5.5486 5.5609 5.5827 5.8363 + 5.8743 5.9634 5.9874 6.0055 6.2115 6.3122 6.3892 6.3995 + 6.4400 6.4499 6.4702 6.5388 6.5463 6.7775 6.8463 6.8737 + 6.8839 7.0613 7.1320 7.2089 7.2350 7.3634 8.2110 22.3804 + 22.5021 22.5829 22.6199 43.5102 43.8709 43.9022 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.335420 0.003579 + 2 O -0.319958 0.079097 + 3 H 0.332004 -0.000011 + 4 H 0.317264 0.003321 + 5 C -0.434047 0.912909 + 6 C -0.134644 -0.055960 + 7 C -0.269013 0.016244 + 8 C 0.006972 -0.001312 + 9 O -0.475385 0.001821 + 10 H 0.166004 -0.018960 + 11 H 0.168854 -0.020292 + 12 H 0.115279 0.017936 + 13 H 0.126335 0.061873 + 14 H 0.134392 -0.000023 + 15 H 0.094517 -0.000710 + 16 H 0.096423 0.000032 + 17 H 0.102184 0.000418 + 18 H 0.308240 0.000039 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1386 Y 1.6708 Z 0.1607 + Tot 1.6843 + Quadrupole Moments (Debye-Ang) + XX -47.8091 XY -1.0221 YY -43.6032 + XZ -11.7283 YZ -2.0291 ZZ -42.3644 + Octopole Moments (Debye-Ang^2) + XXX -20.4236 XXY 5.6721 XYY -0.1115 + YYY -4.9699 XXZ 2.0185 XYZ 2.7774 + YYZ 0.5041 XZZ -7.0173 YZZ -2.9013 + ZZZ 3.6433 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1113.5419 XXXY 55.0982 XXYY -224.5541 + XYYY 1.3175 YYYY -312.6874 XXXZ -138.1347 + XXYZ -21.1062 XYYZ -5.2888 YYYZ -4.7055 + XXZZ -186.5468 XYZZ 6.2207 YYZZ -64.3395 + XZZZ -14.5934 YZZZ -9.8486 ZZZZ -122.1900 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0018678 -0.0024923 0.0018976 0.0080146 -0.0014945 0.0003570 + 2 0.0044925 -0.0066897 0.0008967 0.0068817 -0.0003134 -0.0004482 + 3 -0.0032402 0.0024424 -0.0017531 0.0042003 -0.0004285 0.0000174 + 7 8 9 10 11 12 + 1 -0.0001302 -0.0000932 -0.0001655 -0.0009544 -0.0008265 0.0001738 + 2 -0.0003964 -0.0000521 0.0001873 -0.0014897 -0.0012694 -0.0011530 + 3 -0.0000719 -0.0000008 0.0001138 0.0003411 -0.0002323 0.0002764 + 13 14 15 16 17 18 + 1 -0.0028867 0.0003123 -0.0001299 0.0001270 0.0002630 -0.0001043 + 2 0.0006369 -0.0008753 -0.0001713 -0.0001623 -0.0001006 0.0000262 + 3 -0.0013351 -0.0006975 0.0001186 0.0000792 0.0001139 0.0000563 + Max gradient component = 8.015E-03 + RMS gradient = 2.152E-03 + Gradient time: CPU 161.21 s wall 10.34 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.581291 G.B = -0.011133 + IRC --- bisector search: b = 0.038063 E = -384.581204 G.B = 0.015446 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.577082106051803E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3688630093 -1.1502794242 0.4676505050 + 2 O -2.6950760585 -0.2261369685 -0.5635088660 + 3 H -3.0610046124 -0.9723772092 1.1123886221 + 4 H -2.0540605979 0.5033763528 -0.3793651958 + 5 C -0.8328156364 1.7107741414 0.0401504861 + 6 C 0.2539026981 0.8087714990 0.4895075662 + 7 C 0.8286097961 -0.0972999743 -0.5971088489 + 8 C 2.0471247647 -0.8724702260 -0.1196857147 + 9 O 3.1110365511 -0.0352439122 0.2942892989 + 10 H -0.8177284480 2.1247680454 -0.9620949794 + 11 H -1.4575473857 2.2122929315 0.7698270010 + 12 H -0.0852742356 0.1931397594 1.3288629350 + 13 H 1.0627975570 1.4374197879 0.8878606079 + 14 H 0.0715226183 -0.8106042669 -0.9342749792 + 15 H 1.1043645785 0.5047111877 -1.4712088116 + 16 H 1.7880930977 -1.4735913591 0.7543057848 + 17 H 2.3790104193 -1.5642267725 -0.9027803052 + 18 H 3.4202331498 0.4595324193 -0.4661470628 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.70743626 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6472 shell pairs + There are 35214 function pairs ( 44352 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5812603048 5.41e-05 + 2 -384.5813632871 1.91e-05 + 3 -384.5813660096 2.04e-05 + 4 -384.5813772007 2.51e-06 + 5 -384.5813776311 1.26e-06 + 6 -384.5813777504 4.40e-07 + 7 -384.5813777769 1.46e-07 + 8 -384.5813777801 4.34e-08 + 9 -384.5813777802 2.38e-08 + 10 -384.5813777802 1.00e-08 + 11 -384.5813777802 4.35e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 511.62s wall 32.00s + = 0.755012607 + SCF energy in the final basis set = -384.5813777802 + Total energy in the final basis set = -384.5813777802 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3019 -19.2937 -19.2486 -10.3275 -10.3081 -10.2904 -10.2836 -1.2258 + -1.1274 -0.9866 -0.9093 -0.8300 -0.7367 -0.6903 -0.6288 -0.5934 + -0.5867 -0.5571 -0.5496 -0.5342 -0.5132 -0.4974 -0.4691 -0.4501 + -0.4330 -0.4101 -0.3938 -0.3741 -0.3644 -0.3038 + -- Virtual -- + 0.0995 0.1072 0.1207 0.1450 0.1488 0.1594 0.1763 0.1925 + 0.1958 0.2031 0.2083 0.2192 0.2435 0.2608 0.2794 0.2991 + 0.3086 0.3123 0.3298 0.3417 0.3827 0.3851 0.4180 0.4378 + 0.4419 0.4487 0.4656 0.4691 0.4766 0.4834 0.4983 0.5011 + 0.5093 0.5147 0.5259 0.5361 0.5423 0.5574 0.5666 0.5821 + 0.5930 0.5994 0.6183 0.6441 0.6530 0.6689 0.6730 0.6979 + 0.7149 0.7350 0.7578 0.7697 0.7821 0.8447 0.8520 0.8926 + 0.9014 0.9156 0.9335 0.9416 0.9647 0.9765 1.0383 1.0495 + 1.0945 1.0956 1.1579 1.1885 1.2062 1.2119 1.2409 1.2615 + 1.2765 1.2779 1.2876 1.3153 1.3721 1.4170 1.4387 1.4724 + 1.5313 1.5558 1.5659 1.5894 1.6161 1.6373 1.6580 1.6647 + 1.6790 1.6924 1.7012 1.7303 1.7441 1.7773 1.8041 1.8205 + 1.8476 1.8610 1.8687 1.8790 1.9239 1.9305 1.9338 1.9777 + 1.9897 1.9992 2.0307 2.0613 2.0742 2.0973 2.1201 2.1326 + 2.1711 2.1749 2.1996 2.2403 2.2486 2.3111 2.3235 2.3384 + 2.3474 2.3580 2.3805 2.4046 2.4091 2.4323 2.4699 2.4862 + 2.5201 2.5278 2.5349 2.5708 2.5786 2.6186 2.6321 2.6467 + 2.6745 2.6974 2.7087 2.7249 2.7471 2.7617 2.7684 2.7772 + 2.7863 2.8149 2.8226 2.8509 2.8581 2.8970 2.9342 2.9394 + 2.9499 2.9843 3.0091 3.0744 3.0856 3.1234 3.1278 3.1400 + 3.1754 3.1866 3.2109 3.2360 3.2472 3.2864 3.3184 3.3314 + 3.3426 3.3575 3.3813 3.3897 3.4118 3.4445 3.4867 3.4976 + 3.5373 3.5892 3.6010 3.6304 3.6477 3.6818 3.7340 3.7710 + 3.8211 3.8370 3.8804 3.9447 3.9607 3.9764 4.0090 4.0696 + 4.0939 4.1554 4.1773 4.1964 4.2131 4.2860 4.3453 4.4284 + 4.5523 4.5711 4.6224 4.6471 4.6699 4.7363 4.8124 4.8407 + 4.8584 4.9073 4.9413 4.9503 4.9655 5.0820 5.1970 5.3481 + 5.3980 5.4351 5.4934 5.5400 5.5607 5.5716 5.8364 5.8744 + 5.9388 5.9637 6.0055 6.2018 6.3207 6.3889 6.3945 6.4287 + 6.4388 6.4594 6.5323 6.5460 6.7774 6.8376 6.8729 6.8768 + 7.0612 7.1092 7.1971 7.2350 7.3516 8.1700 22.3633 22.5009 + 22.5828 22.6189 43.5009 43.8709 43.8906 + + Beta MOs + -- Occupied -- +-19.3018 -19.2909 -19.2485 -10.3275 -10.2976 -10.2909 -10.2834 -1.2223 + -1.1272 -0.9815 -0.9010 -0.8166 -0.7239 -0.6808 -0.6230 -0.5922 + -0.5796 -0.5529 -0.5448 -0.5284 -0.5097 -0.4901 -0.4613 -0.4462 + -0.4280 -0.4086 -0.3871 -0.3699 -0.3626 + -- Virtual -- + -0.0141 0.0998 0.1077 0.1244 0.1467 0.1492 0.1615 0.1791 + 0.1940 0.1964 0.2032 0.2086 0.2208 0.2440 0.2651 0.2830 + 0.3014 0.3112 0.3133 0.3372 0.3564 0.3840 0.3888 0.4219 + 0.4406 0.4429 0.4554 0.4676 0.4731 0.4782 0.4857 0.5006 + 0.5046 0.5154 0.5198 0.5279 0.5371 0.5468 0.5585 0.5687 + 0.5853 0.5954 0.6012 0.6193 0.6468 0.6544 0.6702 0.6749 + 0.6995 0.7165 0.7368 0.7608 0.7805 0.7880 0.8474 0.8554 + 0.8950 0.9025 0.9186 0.9376 0.9454 0.9710 0.9815 1.0405 + 1.0519 1.0979 1.1053 1.1657 1.1911 1.2094 1.2137 1.2473 + 1.2647 1.2782 1.2814 1.2900 1.3194 1.3746 1.4205 1.4405 + 1.4728 1.5345 1.5593 1.5767 1.6179 1.6299 1.6388 1.6608 + 1.6666 1.6836 1.6957 1.7022 1.7313 1.7466 1.7814 1.8056 + 1.8237 1.8495 1.8655 1.8711 1.8810 1.9277 1.9325 1.9370 + 1.9815 1.9911 2.0021 2.0339 2.0630 2.0762 2.1039 2.1237 + 2.1398 2.1736 2.1806 2.2020 2.2428 2.2553 2.3137 2.3255 + 2.3434 2.3505 2.3601 2.3834 2.4101 2.4160 2.4368 2.4722 + 2.4897 2.5229 2.5318 2.5365 2.5720 2.5829 2.6218 2.6331 + 2.6534 2.6818 2.6998 2.7181 2.7267 2.7483 2.7678 2.7700 + 2.7820 2.7904 2.8173 2.8262 2.8539 2.8674 2.9024 2.9392 + 2.9528 2.9548 2.9879 3.0113 3.0824 3.0920 3.1316 3.1428 + 3.1599 3.1794 3.1912 3.2215 3.2382 3.2634 3.2951 3.3259 + 3.3422 3.3539 3.3669 3.3876 3.4068 3.4200 3.4468 3.4920 + 3.5055 3.5432 3.5957 3.6107 3.6349 3.6528 3.6912 3.7446 + 3.7816 3.8229 3.8405 3.8901 3.9547 3.9639 3.9779 4.0171 + 4.0730 4.1023 4.1624 4.1849 4.1991 4.2226 4.2946 4.3502 + 4.4303 4.5612 4.5770 4.6248 4.6508 4.6722 4.7374 4.8195 + 4.8477 4.8605 4.9090 4.9428 4.9515 4.9671 5.0886 5.2003 + 5.3483 5.4004 5.4352 5.4963 5.5437 5.5609 5.5747 5.8365 + 5.8745 5.9406 5.9660 6.0056 6.2038 6.3295 6.3892 6.3981 + 6.4316 6.4413 6.4631 6.5367 6.5463 6.7776 6.8391 6.8737 + 6.8806 7.0613 7.1124 7.2001 7.2351 7.3553 8.1713 22.3792 + 22.5025 22.5828 22.6195 43.5017 43.8710 43.8925 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.336489 0.002738 + 2 O -0.318831 0.073829 + 3 H 0.333062 0.000004 + 4 H 0.317494 0.004712 + 5 C -0.434544 0.917555 + 6 C -0.134720 -0.056582 + 7 C -0.268836 0.016410 + 8 C 0.007155 -0.001307 + 9 O -0.475337 0.001836 + 10 H 0.165732 -0.019146 + 11 H 0.168480 -0.020458 + 12 H 0.115271 0.018063 + 13 H 0.126222 0.062605 + 14 H 0.134098 -0.000037 + 15 H 0.094529 -0.000716 + 16 H 0.096339 0.000030 + 17 H 0.102116 0.000422 + 18 H 0.308258 0.000041 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1199 Y 1.6552 Z 0.1599 + Tot 1.6672 + Quadrupole Moments (Debye-Ang) + XX -47.7481 XY -1.0065 YY -43.6363 + XZ -11.7301 YZ -2.0427 ZZ -42.3641 + Octopole Moments (Debye-Ang^2) + XXX -20.6669 XXY 5.6416 XYY -0.1259 + YYY -5.0723 XXZ 2.0369 XYZ 2.8080 + YYZ 0.5028 XZZ -7.0670 YZZ -2.9259 + ZZZ 3.6380 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1112.5039 XXXY 55.2574 XXYY -224.5683 + XYYY 1.4037 YYYY -313.1971 XXXZ -138.2280 + XXYZ -21.1611 XYYZ -5.3056 YYYZ -4.6364 + XXZZ -186.3960 XYZZ 6.2846 YYZZ -64.4357 + XZZZ -14.6164 YZZZ -9.7492 ZZZZ -122.4171 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008957 0.0021946 0.0003376 0.0025388 -0.0015084 -0.0012030 + 2 -0.0006336 0.0040325 0.0012550 0.0013395 -0.0016740 -0.0009104 + 3 0.0000513 -0.0003489 -0.0001298 0.0022083 -0.0001813 -0.0003477 + 7 8 9 10 11 12 + 1 -0.0001372 0.0000762 -0.0002300 -0.0009264 -0.0009331 0.0002884 + 2 -0.0005079 -0.0001013 0.0001667 -0.0011725 -0.0010215 -0.0009420 + 3 -0.0001782 0.0000754 0.0000878 -0.0000834 -0.0000591 0.0000876 + 13 14 15 16 17 18 + 1 -0.0019063 0.0003674 -0.0001038 0.0001142 0.0002365 -0.0001012 + 2 0.0012296 -0.0007121 -0.0001513 -0.0001375 -0.0000820 0.0000227 + 3 -0.0008803 -0.0005818 0.0000681 0.0000387 0.0001153 0.0000579 + Max gradient component = 4.032E-03 + RMS gradient = 1.031E-03 + Gradient time: CPU 163.13 s wall 10.37 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 7 E= -384.581378 |G|= 0.007573 S_lin= 0.6080 S_tot= 0.6821 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3782506451 -1.1436382229 0.4671133033 + 2 O -2.7180784724 -0.2684024792 -0.5598522776 + 3 H -3.0645431004 -0.9855310297 1.1137485860 + 4 H -2.0806707893 0.4893365228 -0.4025108875 + 5 C -0.8170052065 1.7283203122 0.0420505149 + 6 C 0.2665121783 0.8183139446 0.4931516879 + 7 C 0.8300473863 -0.0919769573 -0.5952414542 + 8 C 2.0463256571 -0.8714087525 -0.1204756738 + 9 O 3.1134467623 -0.0369914036 0.2933689858 + 10 H -0.8080180548 2.1370575208 -0.9612208650 + 11 H -1.4477674849 2.2229992604 0.7704468947 + 12 H -0.0882973178 0.2030129426 1.3279450371 + 13 H 1.0827784583 1.4245319758 0.8970869571 + 14 H 0.0676721094 -0.8031404821 -0.9281768881 + 15 H 1.1054523533 0.5062967721 -1.4719227345 + 16 H 1.7868960439 -1.4721502650 0.7538998490 + 17 H 2.3765318312 -1.5633677560 -0.9039891933 + 18 H 3.4212935378 0.4592941080 -0.4667537982 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.46564311 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6468 shell pairs + There are 35200 function pairs ( 44335 Cartesian) + Smallest overlap matrix eigenvalue = 1.85E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5802295180 1.59e-04 + 2 -384.5813733636 3.23e-05 + 3 -384.5814292862 2.84e-05 + 4 -384.5814510757 7.53e-06 + 5 -384.5814536401 2.37e-06 + 6 -384.5814539338 7.05e-07 + 7 -384.5814539841 3.10e-07 + 8 -384.5814539945 1.20e-07 + 9 -384.5814539965 5.63e-08 + 10 -384.5814539970 2.79e-08 + 11 -384.5814539970 1.27e-08 + 12 -384.5814539970 5.00e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 594.54s wall 37.00s + = 0.755028557 + SCF energy in the final basis set = -384.5814539970 + Total energy in the final basis set = -384.5814539970 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.2994 -19.2935 -19.2486 -10.3274 -10.3085 -10.2898 -10.2835 -1.2386 + -1.1272 -0.9799 -0.9087 -0.8293 -0.7364 -0.6902 -0.6351 -0.5931 + -0.5883 -0.5581 -0.5496 -0.5343 -0.5171 -0.4974 -0.4688 -0.4498 + -0.4327 -0.4099 -0.3907 -0.3693 -0.3644 -0.3035 + -- Virtual -- + 0.1024 0.1098 0.1242 0.1485 0.1508 0.1640 0.1782 0.1927 + 0.1961 0.2042 0.2081 0.2191 0.2426 0.2576 0.2774 0.2983 + 0.3078 0.3126 0.3305 0.3419 0.3823 0.3840 0.4161 0.4379 + 0.4410 0.4477 0.4632 0.4688 0.4776 0.4839 0.4990 0.5018 + 0.5093 0.5151 0.5260 0.5364 0.5417 0.5573 0.5662 0.5810 + 0.5949 0.6002 0.6170 0.6462 0.6530 0.6670 0.6723 0.6986 + 0.7160 0.7317 0.7547 0.7688 0.7801 0.8416 0.8518 0.8937 + 0.9028 0.9141 0.9303 0.9384 0.9651 0.9746 1.0373 1.0481 + 1.0905 1.0932 1.1588 1.1898 1.2023 1.2109 1.2384 1.2620 + 1.2764 1.2770 1.2901 1.3174 1.3718 1.4149 1.4375 1.4717 + 1.5300 1.5544 1.5636 1.5757 1.6168 1.6377 1.6563 1.6643 + 1.6790 1.6925 1.6976 1.7307 1.7439 1.7759 1.8045 1.8220 + 1.8498 1.8628 1.8845 1.8921 1.9226 1.9322 1.9337 1.9772 + 1.9882 1.9976 2.0295 2.0598 2.0740 2.0966 2.1230 2.1337 + 2.1721 2.1775 2.1952 2.2403 2.2520 2.3154 2.3254 2.3345 + 2.3460 2.3610 2.3805 2.3960 2.4108 2.4307 2.4693 2.4830 + 2.5154 2.5290 2.5361 2.5725 2.5769 2.6187 2.6332 2.6512 + 2.6708 2.6946 2.7054 2.7277 2.7469 2.7680 2.7719 2.7788 + 2.7868 2.8106 2.8210 2.8552 2.8576 2.9049 2.9274 2.9376 + 2.9496 2.9851 3.0137 3.0741 3.0859 3.1181 3.1249 3.1361 + 3.1745 3.1797 3.2070 3.2362 3.2417 3.2809 3.3103 3.3256 + 3.3324 3.3549 3.3721 3.3814 3.4102 3.4445 3.4831 3.4944 + 3.5348 3.5901 3.5971 3.6295 3.6481 3.6758 3.7249 3.7642 + 3.8262 3.8377 3.8728 3.9448 3.9607 3.9749 3.9978 4.0697 + 4.0890 4.1515 4.1756 4.2120 4.2526 4.2865 4.3431 4.4273 + 4.5470 4.5697 4.6200 4.6428 4.6699 4.7357 4.8111 4.8412 + 4.8507 4.9006 4.9225 4.9495 4.9655 5.0774 5.1745 5.3479 + 5.3985 5.4348 5.4905 5.5604 5.5650 5.5917 5.8354 5.8732 + 5.9994 6.0051 6.0312 6.2124 6.2860 6.3887 6.3966 6.4536 + 6.4622 6.4784 6.5364 6.5456 6.7775 6.8540 6.8733 6.8885 + 7.0616 7.1667 7.2297 7.2349 7.3813 8.2826 22.3573 22.4982 + 22.5818 22.6182 43.5153 43.8711 43.9064 + + Beta MOs + -- Occupied -- +-19.2994 -19.2910 -19.2485 -10.3274 -10.2979 -10.2903 -10.2833 -1.2355 + -1.1270 -0.9753 -0.9006 -0.8157 -0.7234 -0.6808 -0.6300 -0.5919 + -0.5815 -0.5541 -0.5448 -0.5284 -0.5139 -0.4900 -0.4611 -0.4459 + -0.4277 -0.4086 -0.3838 -0.3650 -0.3626 + -- Virtual -- + -0.0147 0.1025 0.1101 0.1281 0.1487 0.1517 0.1670 0.1819 + 0.1942 0.1968 0.2043 0.2084 0.2206 0.2437 0.2630 0.2809 + 0.3004 0.3103 0.3131 0.3374 0.3577 0.3839 0.3878 0.4205 + 0.4407 0.4428 0.4543 0.4659 0.4699 0.4783 0.4859 0.5012 + 0.5050 0.5161 0.5197 0.5281 0.5372 0.5459 0.5584 0.5683 + 0.5839 0.5972 0.6019 0.6179 0.6489 0.6545 0.6684 0.6737 + 0.7003 0.7179 0.7337 0.7577 0.7795 0.7852 0.8446 0.8546 + 0.8965 0.9042 0.9169 0.9350 0.9420 0.9720 0.9791 1.0397 + 1.0506 1.0951 1.1010 1.1670 1.1924 1.2063 1.2124 1.2447 + 1.2648 1.2774 1.2804 1.2930 1.3211 1.3744 1.4187 1.4393 + 1.4720 1.5337 1.5584 1.5749 1.6097 1.6241 1.6391 1.6585 + 1.6662 1.6834 1.6952 1.6986 1.7319 1.7461 1.7800 1.8060 + 1.8252 1.8516 1.8682 1.8872 1.8930 1.9259 1.9341 1.9367 + 1.9810 1.9898 2.0001 2.0327 2.0616 2.0756 2.1038 2.1259 + 2.1403 2.1753 2.1839 2.1976 2.2440 2.2570 2.3177 2.3272 + 2.3393 2.3491 2.3629 2.3839 2.4051 2.4147 2.4350 2.4718 + 2.4861 2.5187 2.5320 2.5378 2.5737 2.5812 2.6222 2.6343 + 2.6598 2.6765 2.6980 2.7150 2.7299 2.7482 2.7716 2.7744 + 2.7834 2.7902 2.8144 2.8241 2.8598 2.8637 2.9093 2.9387 + 2.9441 2.9537 2.9894 3.0161 3.0829 3.0913 3.1296 3.1399 + 3.1545 3.1788 3.1842 3.2169 3.2379 3.2596 3.2930 3.3243 + 3.3329 3.3441 3.3637 3.3796 3.3955 3.4146 3.4465 3.4893 + 3.5017 3.5400 3.5968 3.6072 3.6345 3.6530 3.6870 3.7376 + 3.7727 3.8284 3.8413 3.8795 3.9533 3.9645 3.9765 4.0069 + 4.0726 4.0973 4.1573 4.1823 4.2229 4.2545 4.2949 4.3478 + 4.4292 4.5563 4.5753 4.6222 4.6463 4.6721 4.7367 4.8185 + 4.8443 4.8564 4.9021 4.9241 4.9506 4.9669 5.0835 5.1779 + 5.3481 5.4011 5.4350 5.4939 5.5606 5.5674 5.5944 5.8356 + 5.8734 6.0018 6.0054 6.0330 6.2165 6.2919 6.3890 6.4003 + 6.4559 6.4646 6.4814 6.5403 6.5460 6.7777 6.8556 6.8737 + 6.8924 7.0618 7.1698 7.2322 7.2350 7.3842 8.2838 22.3736 + 22.4996 22.5818 22.6187 43.5161 43.8712 43.9082 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.332569 0.003764 + 2 O -0.318470 0.068804 + 3 H 0.330449 0.000008 + 4 H 0.315216 0.004125 + 5 C -0.436538 0.925271 + 6 C -0.133274 -0.058543 + 7 C -0.268938 0.016830 + 8 C 0.006935 -0.001169 + 9 O -0.475583 0.001897 + 10 H 0.166789 -0.019557 + 11 H 0.168824 -0.020936 + 12 H 0.114930 0.018584 + 13 H 0.127229 0.061231 + 14 H 0.133597 -0.000128 + 15 H 0.094661 -0.000705 + 16 H 0.096339 0.000022 + 17 H 0.102135 0.000471 + 18 H 0.308267 0.000031 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0904 Y 1.6535 Z 0.1319 + Tot 1.6612 + Quadrupole Moments (Debye-Ang) + XX -47.7081 XY -1.0296 YY -43.7160 + XZ -11.6684 YZ -2.0899 ZZ -42.3480 + Octopole Moments (Debye-Ang^2) + XXX -20.8647 XXY 5.8413 XYY -0.2239 + YYY -5.3406 XXZ 2.0297 XYZ 2.9972 + YYZ 0.4919 XZZ -7.0738 YZZ -2.8951 + ZZZ 3.5315 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1118.9143 XXXY 52.9098 XXYY -225.5416 + XYYY -0.7131 YYYY -316.6700 XXXZ -138.8809 + XXYZ -21.8817 XYYZ -5.5314 YYYZ -5.2215 + XXZZ -187.2337 XYZZ 5.4879 YYZZ -64.9251 + XZZZ -14.8495 YZZZ -10.3609 ZZZZ -122.3402 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0085194 -0.0029424 0.0049573 0.0100666 -0.0014016 0.0035084 + 2 0.0141624 -0.0199694 -0.0001751 0.0098330 0.0010811 0.0010050 + 3 -0.0104985 0.0117095 -0.0045016 0.0041985 -0.0007431 0.0008345 + 7 8 9 10 11 12 + 1 0.0001253 -0.0004268 -0.0000155 -0.0011210 -0.0007212 -0.0002898 + 2 0.0001882 0.0000103 0.0003049 -0.0013693 -0.0011483 -0.0010889 + 3 0.0000933 -0.0001946 0.0003056 0.0005763 -0.0002098 0.0005161 + 13 14 15 16 17 18 + 1 -0.0033342 -0.0000645 -0.0001206 0.0000996 0.0003060 -0.0001063 + 2 -0.0012641 -0.0011237 -0.0002775 -0.0001871 -0.0000499 0.0000683 + 3 -0.0016937 -0.0007540 0.0000531 0.0001688 0.0001436 -0.0000041 + Max gradient component = 1.997E-02 + RMS gradient = 4.775E-03 + Gradient time: CPU 163.03 s wall 10.36 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.581378 |G| = 0.007573 G.D1 = -0.007573 + IRC --- Point 2 E = -384.581454 |G| = 0.035089 G.D1 = 0.006615 + IRC --- Angle(G1/G2) = 100.87 Deg. Curvature = 0.0946 + IRC --- Minimum along SD direction = 0.080063 + IRC --- SD step rejected. Backing up to the estimated minimum. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3738736832 -1.1467346664 0.4673637723 + 2 O -2.7073536542 -0.2486962900 -0.5615571529 + 3 H -3.0628932892 -0.9793980936 1.1131145063 + 4 H -2.0682638537 0.4958825586 -0.3917192663 + 5 C -0.8243767801 1.7201394537 0.0411646312 + 6 C 0.2606330395 0.8138648031 0.4914526252 + 7 C 0.8293771134 -0.0944588008 -0.5961121223 + 8 C 2.0466982390 -0.8719036619 -0.1201073573 + 9 O 3.1123230073 -0.0361766401 0.2937980795 + 10 H -0.8125455015 2.1313275835 -0.9616284187 + 11 H -1.4523273393 2.2180074612 0.7701578708 + 12 H -0.0868878133 0.1984095955 1.3283730047 + 13 H 1.0734624128 1.4305408861 0.8927851948 + 14 H 0.0694673996 -0.8066204532 -0.9310201079 + 15 H 1.1049451810 0.5055574973 -1.4715898697 + 16 H 1.7874541672 -1.4728221716 0.7540891155 + 17 H 2.3776874667 -1.5637682703 -0.9034255522 + 18 H 3.4207991345 0.4594052201 -0.4664709093 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.57716761 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6468 shell pairs + There are 35200 function pairs ( 44335 Cartesian) + Smallest overlap matrix eigenvalue = 1.84E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5814156126 7.49e-05 + 2 -384.5816653440 1.53e-05 + 3 -384.5816774520 1.39e-05 + 4 -384.5816826624 3.57e-06 + 5 -384.5816832491 1.24e-06 + 6 -384.5816833247 3.45e-07 + 7 -384.5816833367 1.45e-07 + 8 -384.5816833391 5.51e-08 + 9 -384.5816833396 2.73e-08 + 10 -384.5816833397 1.40e-08 + 11 -384.5816833397 6.46e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 523.50s wall 33.00s + = 0.755022742 + SCF energy in the final basis set = -384.5816833397 + Total energy in the final basis set = -384.5816833397 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3006 -19.2936 -19.2486 -10.3275 -10.3083 -10.2901 -10.2835 -1.2325 + -1.1273 -0.9830 -0.9090 -0.8296 -0.7365 -0.6902 -0.6321 -0.5932 + -0.5875 -0.5576 -0.5496 -0.5342 -0.5152 -0.4974 -0.4690 -0.4499 + -0.4329 -0.4100 -0.3921 -0.3716 -0.3644 -0.3037 + -- Virtual -- + 0.1015 0.1086 0.1227 0.1476 0.1493 0.1615 0.1772 0.1926 + 0.1959 0.2037 0.2082 0.2191 0.2431 0.2591 0.2783 0.2987 + 0.3082 0.3125 0.3302 0.3418 0.3825 0.3845 0.4170 0.4379 + 0.4415 0.4480 0.4644 0.4687 0.4772 0.4836 0.4987 0.5015 + 0.5093 0.5149 0.5260 0.5362 0.5420 0.5574 0.5664 0.5815 + 0.5940 0.5999 0.6176 0.6452 0.6530 0.6680 0.6725 0.6983 + 0.7155 0.7333 0.7562 0.7692 0.7810 0.8431 0.8519 0.8932 + 0.9021 0.9149 0.9322 0.9394 0.9649 0.9755 1.0378 1.0488 + 1.0923 1.0943 1.1584 1.1892 1.2044 1.2112 1.2397 1.2618 + 1.2765 1.2774 1.2888 1.3162 1.3719 1.4161 1.4379 1.4720 + 1.5306 1.5550 1.5649 1.5814 1.6164 1.6375 1.6571 1.6644 + 1.6790 1.6925 1.6993 1.7306 1.7440 1.7767 1.8043 1.8213 + 1.8488 1.8622 1.8801 1.8834 1.9231 1.9316 1.9333 1.9776 + 1.9889 1.9983 2.0300 2.0606 2.0742 2.0969 2.1218 2.1332 + 2.1718 2.1763 2.1972 2.2405 2.2503 2.3138 2.3245 2.3364 + 2.3469 2.3595 2.3804 2.3996 2.4099 2.4316 2.4696 2.4843 + 2.5177 2.5282 2.5355 2.5717 2.5777 2.6189 2.6327 2.6497 + 2.6722 2.6964 2.7071 2.7265 2.7470 2.7651 2.7699 2.7782 + 2.7866 2.8129 2.8217 2.8543 2.8570 2.9015 2.9310 2.9363 + 2.9494 2.9847 3.0114 3.0743 3.0858 3.1210 3.1259 3.1381 + 3.1750 3.1828 3.2090 3.2361 3.2445 3.2839 3.3149 3.3280 + 3.3365 3.3559 3.3771 3.3831 3.4106 3.4444 3.4847 3.4958 + 3.5359 3.5898 3.5989 3.6300 3.6479 3.6788 3.7293 3.7668 + 3.8241 3.8373 3.8757 3.9449 3.9606 3.9755 4.0031 4.0697 + 4.0912 4.1532 4.1764 4.2090 4.2303 4.2862 4.3442 4.4278 + 4.5495 4.5704 4.6212 4.6448 4.6699 4.7360 4.8119 4.8419 + 4.8530 4.9033 4.9318 4.9498 4.9642 5.0795 5.1849 5.3480 + 5.3992 5.4349 5.4927 5.5513 5.5606 5.5821 5.8359 5.8738 + 5.9743 5.9989 6.0055 6.2097 6.2991 6.3888 6.3959 6.4415 + 6.4511 6.4696 6.5344 6.5458 6.7775 6.8469 6.8734 6.8828 + 7.0614 7.1403 7.2144 7.2349 7.3670 8.2297 22.3602 22.4994 + 22.5823 22.6186 43.5085 43.8710 43.8996 + + Beta MOs + -- Occupied -- +-19.3005 -19.2910 -19.2485 -10.3275 -10.2978 -10.2906 -10.2833 -1.2292 + -1.1271 -0.9782 -0.9007 -0.8161 -0.7236 -0.6808 -0.6268 -0.5920 + -0.5806 -0.5535 -0.5448 -0.5284 -0.5119 -0.4901 -0.4612 -0.4461 + -0.4279 -0.4086 -0.3853 -0.3673 -0.3626 + -- Virtual -- + -0.0144 0.1016 0.1090 0.1266 0.1483 0.1503 0.1641 0.1804 + 0.1941 0.1965 0.2038 0.2085 0.2207 0.2439 0.2640 0.2818 + 0.3008 0.3107 0.3132 0.3373 0.3571 0.3839 0.3882 0.4212 + 0.4407 0.4429 0.4548 0.4671 0.4709 0.4781 0.4857 0.5009 + 0.5048 0.5157 0.5197 0.5280 0.5372 0.5463 0.5585 0.5685 + 0.5845 0.5964 0.6016 0.6186 0.6479 0.6544 0.6694 0.6741 + 0.6999 0.7173 0.7352 0.7592 0.7799 0.7866 0.8460 0.8549 + 0.8958 0.9034 0.9178 0.9365 0.9432 0.9715 0.9802 1.0401 + 1.0512 1.0964 1.1030 1.1664 1.1918 1.2080 1.2128 1.2461 + 1.2647 1.2778 1.2809 1.2916 1.3201 1.3745 1.4198 1.4396 + 1.4724 1.5340 1.5588 1.5757 1.6146 1.6255 1.6389 1.6596 + 1.6663 1.6834 1.6954 1.7003 1.7317 1.7463 1.7806 1.8058 + 1.8245 1.8507 1.8675 1.8825 1.8845 1.9267 1.9334 1.9365 + 1.9814 1.9904 2.0010 2.0332 2.0623 2.0759 2.1039 2.1250 + 2.1400 2.1746 2.1825 2.1996 2.2437 2.2560 2.3162 2.3264 + 2.3412 2.3500 2.3615 2.3835 2.4082 2.4142 2.4360 2.4719 + 2.4876 2.5208 2.5317 2.5372 2.5729 2.5820 2.6222 2.6337 + 2.6571 2.6788 2.6991 2.7168 2.7286 2.7483 2.7702 2.7718 + 2.7829 2.7903 2.8160 2.8249 2.8575 2.8652 2.9061 2.9399 + 2.9463 2.9533 2.9887 3.0137 3.0827 3.0917 3.1306 3.1415 + 3.1571 3.1791 3.1873 3.2193 3.2380 3.2615 3.2940 3.3252 + 3.3379 3.3489 3.3650 3.3832 3.4002 3.4156 3.4465 3.4904 + 3.5033 3.5414 3.5963 3.6088 3.6346 3.6529 3.6892 3.7413 + 3.7764 3.8261 3.8409 3.8838 3.9541 3.9642 3.9771 4.0118 + 4.0729 4.0996 4.1595 4.1835 4.2181 4.2337 4.2947 4.3490 + 4.4297 4.5586 4.5761 4.6235 4.6484 4.6722 4.7370 4.8191 + 4.8470 4.8568 4.9049 4.9334 4.9509 4.9657 5.0858 5.1883 + 5.3482 5.4017 5.4351 5.4962 5.5540 5.5608 5.5850 5.8360 + 5.8740 5.9764 6.0008 6.0057 6.2126 6.3069 6.3891 6.3996 + 6.4440 6.4535 6.4728 6.5386 6.5461 6.7776 6.8485 6.8738 + 6.8868 7.0616 7.1434 7.2172 7.2350 7.3703 8.2309 22.3764 + 22.5009 22.5823 22.6191 43.5093 43.8711 43.9015 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.334416 0.003284 + 2 O -0.318610 0.071023 + 3 H 0.331687 0.000006 + 4 H 0.316190 0.004479 + 5 C -0.435686 0.921652 + 6 C -0.133857 -0.057548 + 7 C -0.268908 0.016628 + 8 C 0.007045 -0.001232 + 9 O -0.475469 0.001867 + 10 H 0.166343 -0.019348 + 11 H 0.168700 -0.020706 + 12 H 0.115065 0.018314 + 13 H 0.126751 0.061865 + 14 H 0.133837 -0.000086 + 15 H 0.094600 -0.000710 + 16 H 0.096340 0.000026 + 17 H 0.102126 0.000449 + 18 H 0.308262 0.000035 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1044 Y 1.6549 Z 0.1452 + Tot 1.6645 + Quadrupole Moments (Debye-Ang) + XX -47.7276 XY -1.0194 YY -43.6784 + XZ -11.6978 YZ -2.0678 ZZ -42.3551 + Octopole Moments (Debye-Ang^2) + XXX -20.7707 XXY 5.7492 XYY -0.1775 + YYY -5.2113 XXZ 2.0347 XYZ 2.9089 + YYZ 0.4969 XZZ -7.0710 YZZ -2.9093 + ZZZ 3.5822 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1115.9186 XXXY 54.0109 XXYY -225.0831 + XYYY 0.2742 YYYY -315.0292 XXXZ -138.5805 + XXYZ -21.5439 XYYZ -5.4235 YYYZ -4.9468 + XXZZ -186.8400 XYZZ 5.8623 YYZZ -64.6912 + XZZZ -14.7431 YZZZ -10.0763 ZZZZ -122.3732 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0040051 -0.0007690 0.0028124 0.0065942 -0.0014018 0.0013194 + 2 0.0071364 -0.0086571 0.0004602 0.0058616 -0.0001472 0.0001188 + 3 -0.0052591 0.0056762 -0.0024551 0.0033345 -0.0004605 0.0002934 + 7 8 9 10 11 12 + 1 -0.0000003 -0.0001929 -0.0001156 -0.0010324 -0.0008165 -0.0000167 + 2 -0.0001322 -0.0000415 0.0002399 -0.0012831 -0.0010931 -0.0010097 + 3 -0.0000344 -0.0000684 0.0002029 0.0002721 -0.0001432 0.0003064 + 13 14 15 16 17 18 + 1 -0.0026790 0.0001406 -0.0001133 0.0001066 0.0002734 -0.0001039 + 2 -0.0001227 -0.0009295 -0.0002195 -0.0001641 -0.0000645 0.0000469 + 3 -0.0013159 -0.0006741 0.0000611 0.0001083 0.0001306 0.0000252 + Max gradient component = 8.657E-03 + RMS gradient = 2.457E-03 + Gradient time: CPU 162.47 s wall 10.33 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.080063 + IRC --- Point 1 E = -384.581378 |G| = 0.007573 G.D1 = -0.007573 + IRC --- Point 2 E = -384.581683 |G| = 0.018055 G.D1 = -0.000045 + IRC --- Angle(G1/G2) = 89.86 Deg. Curvature = 0.0940 + IRC --- Minimum along SD direction = 0.080541 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.113085 + IRC --- chosen bisector length : B_len = 0.056543 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3666691725 -1.1568802494 0.4736776473 + 2 O -2.7003125331 -0.2272592717 -0.5691928802 + 3 H -3.0652487931 -0.9764276521 1.1156320984 + 4 H -2.0688992147 0.4927519825 -0.3894546354 + 5 C -0.8269514716 1.7156294633 0.0411978988 + 6 C 0.2557198300 0.8111787621 0.4901358109 + 7 C 0.8289937929 -0.0957243270 -0.5965701438 + 8 C 2.0471378542 -0.8721382500 -0.1198163400 + 9 O 3.1118154569 -0.0359917060 0.2938056758 + 10 H -0.8139256095 2.1295532220 -0.9621809845 + 11 H -1.4539793757 2.2164326789 0.7701604711 + 12 H -0.0860614340 0.1969593426 1.3282584869 + 13 H 1.0712732892 1.4341242726 0.8918668708 + 14 H 0.0703300558 -0.8075218126 -0.9318565742 + 15 H 1.1047878732 0.5053919375 -1.4714709730 + 16 H 1.7876485517 -1.4730142717 0.7540703467 + 17 H 2.3780281112 -1.5639218892 -0.9032561222 + 18 H 3.4206380359 0.4594137796 -0.4663386098 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.30659064 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6470 shell pairs + There are 35208 function pairs ( 44346 Cartesian) + Smallest overlap matrix eigenvalue = 1.84E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5807287528 1.31e-04 + 2 -384.5813613794 3.73e-05 + 3 -384.5813687119 4.46e-05 + 4 -384.5814210495 4.60e-06 + 5 -384.5814225558 1.74e-06 + 6 -384.5814227722 7.25e-07 + 7 -384.5814228201 2.68e-07 + 8 -384.5814228289 8.43e-08 + 9 -384.5814228294 4.77e-08 + 10 -384.5814228296 1.45e-08 + 11 -384.5814228296 3.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 534.54s wall 34.00s + = 0.754909774 + SCF energy in the final basis set = -384.5814228296 + Total energy in the final basis set = -384.5814228296 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3037 -19.2945 -19.2486 -10.3274 -10.3075 -10.2901 -10.2834 -1.2217 + -1.1273 -0.9912 -0.9090 -0.8296 -0.7362 -0.6898 -0.6272 -0.5932 + -0.5860 -0.5570 -0.5494 -0.5339 -0.5122 -0.4970 -0.4691 -0.4496 + -0.4328 -0.4099 -0.3957 -0.3764 -0.3644 -0.3037 + -- Virtual -- + 0.0961 0.1062 0.1189 0.1426 0.1487 0.1581 0.1761 0.1924 + 0.1959 0.2035 0.2083 0.2192 0.2436 0.2606 0.2790 0.2998 + 0.3083 0.3127 0.3305 0.3416 0.3828 0.3850 0.4180 0.4379 + 0.4422 0.4487 0.4658 0.4688 0.4762 0.4834 0.4985 0.5012 + 0.5090 0.5145 0.5261 0.5361 0.5427 0.5572 0.5667 0.5820 + 0.5931 0.5997 0.6180 0.6442 0.6529 0.6697 0.6727 0.6983 + 0.7145 0.7347 0.7568 0.7703 0.7814 0.8441 0.8518 0.8927 + 0.9021 0.9155 0.9333 0.9406 0.9646 0.9764 1.0382 1.0497 + 1.0941 1.0954 1.1584 1.1877 1.2058 1.2118 1.2399 1.2599 + 1.2766 1.2781 1.2864 1.3151 1.3725 1.4149 1.4380 1.4723 + 1.5314 1.5557 1.5656 1.5857 1.6166 1.6377 1.6580 1.6651 + 1.6793 1.6927 1.7014 1.7301 1.7440 1.7749 1.8042 1.8190 + 1.8477 1.8554 1.8634 1.8749 1.9213 1.9300 1.9337 1.9788 + 1.9897 1.9987 2.0298 2.0611 2.0738 2.0974 2.1186 2.1288 + 2.1692 2.1734 2.1980 2.2385 2.2462 2.3102 2.3221 2.3384 + 2.3453 2.3556 2.3775 2.4000 2.4082 2.4322 2.4693 2.4829 + 2.5155 2.5255 2.5347 2.5695 2.5790 2.6155 2.6305 2.6458 + 2.6732 2.6959 2.7073 2.7236 2.7472 2.7540 2.7686 2.7752 + 2.7870 2.8138 2.8217 2.8474 2.8554 2.8905 2.9342 2.9395 + 2.9490 2.9833 3.0069 3.0743 3.0858 3.1225 3.1271 3.1403 + 3.1752 3.1839 3.2095 3.2363 3.2457 3.2852 3.3180 3.3302 + 3.3401 3.3564 3.3804 3.3870 3.4116 3.4450 3.4862 3.4978 + 3.5362 3.5902 3.5998 3.6305 3.6483 3.6806 3.7328 3.7706 + 3.8155 3.8373 3.8782 3.9452 3.9615 3.9769 4.0056 4.0700 + 4.0918 4.1552 4.1741 4.1770 4.2130 4.2863 4.3451 4.4274 + 4.5486 4.5712 4.6229 4.6471 4.6716 4.7363 4.8127 4.8422 + 4.8619 4.9104 4.9449 4.9514 4.9701 5.0809 5.2054 5.3482 + 5.3942 5.4351 5.4909 5.5360 5.5592 5.5625 5.8367 5.8747 + 5.9080 5.9349 6.0058 6.1888 6.3328 6.3886 6.3921 6.4192 + 6.4281 6.4504 6.5291 6.5460 6.7775 6.8270 6.8709 6.8748 + 7.0614 7.0840 7.1839 7.2353 7.3424 8.1208 22.3597 22.5012 + 22.5828 22.6188 43.4879 43.8712 43.8756 + + Beta MOs + -- Occupied -- +-19.3037 -19.2920 -19.2485 -10.3274 -10.2968 -10.2906 -10.2832 -1.2185 + -1.1272 -0.9866 -0.9006 -0.8161 -0.7234 -0.6800 -0.6218 -0.5920 + -0.5794 -0.5531 -0.5446 -0.5280 -0.5090 -0.4896 -0.4613 -0.4457 + -0.4277 -0.4084 -0.3902 -0.3728 -0.3625 + -- Virtual -- + -0.0128 0.0968 0.1067 0.1223 0.1449 0.1490 0.1598 0.1787 + 0.1940 0.1963 0.2035 0.2086 0.2209 0.2442 0.2649 0.2825 + 0.3019 0.3111 0.3133 0.3378 0.3564 0.3841 0.3888 0.4220 + 0.4407 0.4431 0.4552 0.4675 0.4727 0.4781 0.4856 0.5005 + 0.5048 0.5151 0.5198 0.5283 0.5370 0.5470 0.5583 0.5686 + 0.5855 0.5954 0.6016 0.6190 0.6468 0.6543 0.6709 0.6745 + 0.6999 0.7163 0.7363 0.7599 0.7810 0.7873 0.8470 0.8548 + 0.8952 0.9033 0.9186 0.9374 0.9444 0.9709 0.9815 1.0405 + 1.0521 1.0976 1.1050 1.1663 1.1903 1.2091 1.2136 1.2460 + 1.2634 1.2783 1.2816 1.2888 1.3191 1.3751 1.4184 1.4397 + 1.4726 1.5346 1.5594 1.5768 1.6166 1.6279 1.6392 1.6606 + 1.6670 1.6837 1.6960 1.7022 1.7311 1.7464 1.7786 1.8057 + 1.8223 1.8493 1.8571 1.8684 1.8773 1.9258 1.9316 1.9367 + 1.9825 1.9910 2.0016 2.0328 2.0627 2.0756 2.1044 2.1221 + 2.1366 2.1726 2.1776 2.2002 2.2418 2.2518 2.3126 2.3243 + 2.3433 2.3485 2.3577 2.3804 2.4085 2.4119 2.4369 2.4715 + 2.4868 2.5181 2.5297 2.5362 2.5706 2.5833 2.6185 2.6317 + 2.6521 2.6805 2.6982 2.7166 2.7250 2.7486 2.7609 2.7702 + 2.7793 2.7910 2.8168 2.8248 2.8502 2.8647 2.8958 2.9390 + 2.9514 2.9553 2.9872 3.0088 3.0826 3.0919 3.1314 3.1432 + 3.1594 3.1792 3.1885 3.2199 3.2383 3.2625 3.2947 3.3263 + 3.3410 3.3516 3.3656 3.3862 3.4054 3.4179 3.4472 3.4914 + 3.5059 3.5418 3.5967 3.6098 3.6350 3.6533 3.6904 3.7438 + 3.7807 3.8174 3.8408 3.8874 3.9549 3.9646 3.9785 4.0137 + 4.0733 4.1000 4.1620 4.1756 4.1847 4.2236 4.2948 4.3500 + 4.4295 4.5577 4.5771 4.6252 4.6506 4.6739 4.7374 4.8200 + 4.8492 4.8636 4.9119 4.9460 4.9525 4.9716 5.0875 5.2083 + 5.3484 5.3962 5.4352 5.4927 5.5402 5.5604 5.5643 5.8369 + 5.8748 5.9094 5.9370 6.0059 6.1902 6.3400 6.3893 6.3949 + 6.4222 6.4307 6.4539 6.5331 6.5463 6.7777 6.8283 6.8732 + 6.8765 7.0615 7.0868 7.1864 7.2354 7.3460 8.1220 22.3758 + 22.5027 22.5828 22.6194 43.4886 43.8713 43.8773 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.337730 0.001640 + 2 O -0.316838 0.065021 + 3 H 0.334479 0.000029 + 4 H 0.316774 0.006702 + 5 C -0.435639 0.925799 + 6 C -0.134238 -0.057969 + 7 C -0.268572 0.016759 + 8 C 0.007486 -0.001266 + 9 O -0.475315 0.001882 + 10 H 0.165591 -0.019543 + 11 H 0.167991 -0.020830 + 12 H 0.115273 0.018354 + 13 H 0.126226 0.063709 + 14 H 0.133489 -0.000073 + 15 H 0.094560 -0.000721 + 16 H 0.096182 0.000025 + 17 H 0.102000 0.000441 + 18 H 0.308285 0.000041 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0843 Y 1.6319 Z 0.1529 + Tot 1.6413 + Quadrupole Moments (Debye-Ang) + XX -47.6455 XY -0.9880 YY -43.7109 + XZ -11.7202 YZ -2.0787 ZZ -42.3617 + Octopole Moments (Debye-Ang^2) + XXX -21.0705 XXY 5.6552 XYY -0.1608 + YYY -5.2577 XXZ 2.0832 XYZ 2.9129 + YYZ 0.5039 XZZ -7.1411 YZZ -2.9473 + ZZZ 3.6174 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1112.6921 XXXY 54.8859 XXYY -224.9177 + XYYY 0.9052 YYYY -315.0394 XXXZ -138.6500 + XXYZ -21.4499 XYYZ -5.4125 YYYZ -4.6386 + XXZZ -186.4008 XYZZ 6.1622 YYZZ -64.7588 + XZZZ -14.7737 YZZZ -9.7189 ZZZZ -122.8756 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0045940 0.0076118 -0.0019031 -0.0044526 -0.0010864 -0.0031704 + 2 -0.0066955 0.0166285 0.0017542 -0.0057688 -0.0030220 -0.0015616 + 3 0.0036352 -0.0036854 0.0020901 -0.0003232 0.0002789 -0.0007505 + 7 8 9 10 11 12 + 1 -0.0002011 0.0002402 -0.0003021 -0.0009546 -0.0010520 0.0004559 + 2 -0.0006010 -0.0001258 0.0001465 -0.0007170 -0.0006774 -0.0004681 + 3 -0.0002153 0.0001619 0.0000290 -0.0006293 0.0001476 -0.0003163 + 13 14 15 16 17 18 + 1 -0.0004059 0.0004532 -0.0000492 0.0000907 0.0002311 -0.0000995 + 2 0.0017812 -0.0004132 -0.0001383 -0.0000854 -0.0000508 0.0000144 + 3 -0.0002025 -0.0003646 -0.0000421 -0.0000214 0.0001189 0.0000887 + Max gradient component = 1.663E-02 + RMS gradient = 3.114E-03 + Gradient time: CPU 145.35 s wall 9.36 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.581683 G.B = -0.012751 + IRC --- bisector search: b = 0.056543 E = -384.581423 G.B = 0.021769 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 2.076727445210211E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3712275683 -1.1504609957 0.4696827693 + 2 O -2.7047675499 -0.2408227762 -0.5643616476 + 3 H -3.0637584325 -0.9783070924 1.1140391823 + 4 H -2.0684972129 0.4947327422 -0.3908874994 + 5 C -0.8253224279 1.7184829980 0.0411768499 + 6 C 0.2588284871 0.8128782582 0.4909689779 + 7 C 0.8292363252 -0.0949236106 -0.5962803471 + 8 C 2.0468597035 -0.8719898228 -0.1200004708 + 9 O 3.1121365912 -0.0361087164 0.2938008695 + 10 H -0.8130523956 2.1306758856 -0.9618313683 + 11 H -1.4529341089 2.2174290659 0.7701588258 + 12 H -0.0865842958 0.1978769381 1.3283309440 + 13 H 1.0726583786 1.4318570133 0.8924479074 + 14 H 0.0697842410 -0.8069515098 -0.9313273301 + 15 H 1.1048874041 0.5054966895 -1.4715462006 + 16 H 1.7875255619 -1.4728927272 0.7540822220 + 17 H 2.3778125806 -1.5638246923 -0.9033633230 + 18 H 3.4207399653 0.4594083639 -0.4664223176 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.47532325 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6469 shell pairs + There are 35207 function pairs ( 44345 Cartesian) + Smallest overlap matrix eigenvalue = 1.84E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5815407280 8.22e-05 + 2 -384.5817908059 2.34e-05 + 3 -384.5817945358 2.73e-05 + 4 -384.5818140714 2.87e-06 + 5 -384.5818146521 1.09e-06 + 6 -384.5818147378 4.58e-07 + 7 -384.5818147577 1.74e-07 + 8 -384.5818147616 5.27e-08 + 9 -384.5818147618 3.01e-08 + 10 -384.5818147619 9.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 450.26s wall 29.00s + = 0.754975630 + SCF energy in the final basis set = -384.5818147619 + Total energy in the final basis set = -384.5818147619 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3017 -19.2939 -19.2486 -10.3274 -10.3080 -10.2901 -10.2835 -1.2284 + -1.1273 -0.9860 -0.9090 -0.8296 -0.7364 -0.6901 -0.6303 -0.5932 + -0.5869 -0.5574 -0.5496 -0.5341 -0.5140 -0.4973 -0.4690 -0.4498 + -0.4328 -0.4099 -0.3934 -0.3734 -0.3644 -0.3037 + -- Virtual -- + 0.1002 0.1077 0.1213 0.1459 0.1489 0.1599 0.1767 0.1925 + 0.1959 0.2036 0.2082 0.2191 0.2433 0.2596 0.2785 0.2991 + 0.3082 0.3125 0.3303 0.3417 0.3826 0.3846 0.4174 0.4379 + 0.4418 0.4482 0.4650 0.4687 0.4768 0.4835 0.4986 0.5014 + 0.5092 0.5147 0.5260 0.5362 0.5422 0.5573 0.5665 0.5816 + 0.5937 0.5998 0.6178 0.6448 0.6530 0.6686 0.6726 0.6983 + 0.7151 0.7338 0.7564 0.7696 0.7812 0.8435 0.8518 0.8930 + 0.9021 0.9151 0.9327 0.9398 0.9648 0.9758 1.0379 1.0491 + 1.0930 1.0947 1.1584 1.1886 1.2050 1.2114 1.2398 1.2610 + 1.2766 1.2777 1.2878 1.3157 1.3721 1.4158 1.4378 1.4721 + 1.5309 1.5553 1.5652 1.5830 1.6165 1.6376 1.6575 1.6647 + 1.6791 1.6925 1.7001 1.7305 1.7440 1.7761 1.8043 1.8206 + 1.8485 1.8620 1.8723 1.8798 1.9224 1.9308 1.9333 1.9781 + 1.9892 1.9984 2.0300 2.0607 2.0741 2.0971 2.1206 2.1318 + 2.1708 2.1752 2.1975 2.2398 2.2487 2.3128 2.3236 2.3371 + 2.3465 2.3578 2.3792 2.3998 2.4092 2.4318 2.4695 2.4837 + 2.5172 2.5269 2.5352 2.5708 2.5782 2.6177 2.6318 2.6484 + 2.6725 2.6963 2.7073 2.7255 2.7471 2.7609 2.7693 2.7772 + 2.7866 2.8132 2.8217 2.8523 2.8561 2.8972 2.9331 2.9360 + 2.9492 2.9843 3.0097 3.0743 3.0857 3.1215 3.1264 3.1389 + 3.1751 3.1831 3.2092 3.2362 3.2450 3.2844 3.3161 3.3288 + 3.3378 3.3561 3.3784 3.3842 3.4109 3.4446 3.4852 3.4965 + 3.5360 3.5900 3.5993 3.6301 3.6480 3.6795 3.7307 3.7681 + 3.8211 3.8373 3.8764 3.9450 3.9609 3.9760 4.0040 4.0699 + 4.0914 4.1539 4.1766 4.2029 4.2173 4.2862 4.3445 4.4276 + 4.5492 4.5707 4.6218 4.6456 4.6705 4.7361 4.8122 4.8422 + 4.8558 4.9056 4.9377 4.9502 4.9647 5.0800 5.1923 5.3481 + 5.3981 5.4350 5.4937 5.5428 5.5607 5.5741 5.8362 5.8741 + 5.9511 5.9752 6.0054 6.2032 6.3114 6.3889 6.3949 6.4320 + 6.4421 6.4624 6.5324 6.5458 6.7775 6.8401 6.8733 6.8790 + 7.0614 7.1196 7.2030 7.2350 7.3571 8.1888 22.3601 22.5001 + 22.5825 22.6186 43.5007 43.8711 43.8913 + + Beta MOs + -- Occupied -- +-19.3017 -19.2914 -19.2485 -10.3274 -10.2974 -10.2906 -10.2833 -1.2251 + -1.1271 -0.9813 -0.9007 -0.8161 -0.7235 -0.6805 -0.6249 -0.5920 + -0.5801 -0.5534 -0.5447 -0.5283 -0.5108 -0.4899 -0.4612 -0.4459 + -0.4278 -0.4085 -0.3871 -0.3694 -0.3626 + -- Virtual -- + -0.0138 0.1005 0.1080 0.1251 0.1474 0.1495 0.1622 0.1796 + 0.1940 0.1964 0.2036 0.2085 0.2207 0.2440 0.2644 0.2821 + 0.3012 0.3108 0.3132 0.3375 0.3568 0.3840 0.3884 0.4215 + 0.4407 0.4430 0.4550 0.4674 0.4715 0.4780 0.4857 0.5008 + 0.5048 0.5155 0.5197 0.5281 0.5371 0.5466 0.5584 0.5685 + 0.5849 0.5960 0.6016 0.6187 0.6475 0.6544 0.6700 0.6742 + 0.6999 0.7169 0.7356 0.7594 0.7803 0.7868 0.8463 0.8548 + 0.8956 0.9034 0.9181 0.9369 0.9436 0.9713 0.9806 1.0402 + 1.0515 1.0968 1.1037 1.1664 1.1912 1.2085 1.2131 1.2462 + 1.2641 1.2780 1.2811 1.2905 1.3196 1.3747 1.4194 1.4395 + 1.4725 1.5343 1.5591 1.5761 1.6154 1.6264 1.6390 1.6600 + 1.6665 1.6835 1.6956 1.7010 1.7316 1.7463 1.7800 1.8057 + 1.8238 1.8503 1.8669 1.8742 1.8818 1.9264 1.9326 1.9364 + 1.9818 1.9906 2.0012 2.0331 2.0624 2.0759 2.1041 2.1240 + 2.1389 2.1738 2.1807 2.1998 2.2430 2.2544 2.3151 2.3256 + 2.3420 2.3496 2.3598 2.3822 2.4083 2.4134 2.4363 2.4718 + 2.4873 2.5200 2.5307 2.5368 2.5720 2.5825 2.6209 2.6329 + 2.6554 2.6794 2.6988 2.7169 2.7274 2.7484 2.7669 2.7708 + 2.7816 2.7905 2.8163 2.8250 2.8551 2.8649 2.9020 2.9396 + 2.9483 2.9534 2.9882 3.0118 3.0826 3.0918 3.1309 3.1421 + 3.1580 3.1791 3.1877 3.2195 3.2381 3.2619 3.2943 3.3256 + 3.3391 3.3500 3.3652 3.3843 3.4020 3.4163 3.4468 3.4908 + 3.5042 3.5415 3.5965 3.6092 3.6348 3.6531 3.6897 3.7423 + 3.7780 3.8230 3.8408 3.8849 3.9544 3.9643 3.9776 4.0125 + 4.0731 4.0997 4.1604 4.1837 4.2069 4.2258 4.2947 4.3493 + 4.4296 4.5583 4.5765 4.6241 4.6492 4.6728 4.7372 4.8194 + 4.8483 4.8585 4.9072 4.9391 4.9514 4.9662 5.0864 5.1955 + 5.3482 5.4004 5.4352 5.4967 5.5460 5.5609 5.5769 5.8363 + 5.8743 5.9528 5.9773 6.0055 6.2054 6.3195 6.3892 6.3983 + 6.4345 6.4444 6.4657 6.5365 6.5462 6.7777 6.8415 6.8738 + 6.8827 7.0615 7.1226 7.2057 7.2351 7.3605 8.1900 22.3762 + 22.5016 22.5825 22.6192 43.5015 43.8712 43.8931 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.335724 0.002631 + 2 O -0.318079 0.068731 + 3 H 0.332735 0.000015 + 4 H 0.316577 0.005357 + 5 C -0.435682 0.923248 + 6 C -0.133993 -0.057702 + 7 C -0.268783 0.016679 + 8 C 0.007203 -0.001245 + 9 O -0.475413 0.001873 + 10 H 0.166074 -0.019419 + 11 H 0.168445 -0.020751 + 12 H 0.115148 0.018331 + 13 H 0.126560 0.062540 + 14 H 0.133712 -0.000082 + 15 H 0.094584 -0.000714 + 16 H 0.096284 0.000025 + 17 H 0.102081 0.000446 + 18 H 0.308271 0.000037 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0974 Y 1.6472 Z 0.1479 + Tot 1.6567 + Quadrupole Moments (Debye-Ang) + XX -47.6986 XY -1.0094 YY -43.6904 + XZ -11.7056 YZ -2.0719 ZZ -42.3573 + Octopole Moments (Debye-Ang^2) + XXX -20.8756 XXY 5.7183 XYY -0.1701 + YYY -5.2257 XXZ 2.0520 XYZ 2.9108 + YYZ 0.4995 XZZ -7.0970 YZZ -2.9229 + ZZZ 3.5955 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1114.7511 XXXY 54.3229 XXYY -225.0244 + XYYY 0.5011 YYYY -315.0282 XXXZ -138.6053 + XXYZ -21.5107 XYYZ -5.4193 YYYZ -4.8342 + XXZZ -186.6774 XYZZ 5.9721 YYZZ -64.7145 + XZZZ -14.7552 YZZZ -9.9462 ZZZZ -122.5559 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007617 0.0020019 0.0010796 0.0027649 -0.0012966 -0.0003386 + 2 0.0018622 0.0006200 0.0009194 0.0018143 -0.0012075 -0.0005062 + 3 -0.0017406 0.0018651 -0.0007582 0.0020865 -0.0001922 -0.0000958 + 7 8 9 10 11 12 + 1 -0.0000737 -0.0000339 -0.0001840 -0.0010026 -0.0009017 0.0001578 + 2 -0.0003031 -0.0000724 0.0002054 -0.0010740 -0.0009397 -0.0008105 + 3 -0.0001001 0.0000161 0.0001389 -0.0000586 -0.0000365 0.0000781 + 13 14 15 16 17 18 + 1 -0.0018331 0.0002554 -0.0000900 0.0001008 0.0002580 -0.0001024 + 2 0.0005819 -0.0007401 -0.0001899 -0.0001352 -0.0000595 0.0000350 + 3 -0.0009007 -0.0005610 0.0000233 0.0000608 0.0001262 0.0000486 + Max gradient component = 2.765E-03 + RMS gradient = 9.305E-04 + Gradient time: CPU 103.55 s wall 6.52 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 8 E= -384.581815 |G|= 0.006838 S_lin= 0.6629 S_tot= 0.7491 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3623845649 -1.1720795581 0.4898892967 + 2 O -2.7280075584 -0.2480199594 -0.5860134338 + 3 H -3.0762915454 -0.9889803973 1.1228413956 + 4 H -2.1005944660 0.4736701836 -0.4151096361 + 5 C -0.8102707781 1.7325006216 0.0434076934 + 6 C 0.2627594585 0.8187548373 0.4920815603 + 7 C 0.8300924540 -0.0914044635 -0.5951186846 + 8 C 2.0472532943 -0.8711497630 -0.1201875779 + 9 O 3.1142720984 -0.0384928890 0.2921880355 + 10 H -0.8014129130 2.1431441337 -0.9611507755 + 11 H -1.4424663008 2.2283385856 0.7705824263 + 12 H -0.0884167526 0.2072858755 1.3274244838 + 13 H 1.0939389202 1.4251020168 0.9029040281 + 14 H 0.0668194977 -0.7983596951 -0.9248145702 + 15 H 1.1059324451 0.5077009784 -1.4718167932 + 16 H 1.7863555061 -1.4713229644 0.7533761207 + 17 H 2.3748179621 -1.5631336396 -0.9048289469 + 18 H 3.4219284895 0.4590021078 -0.4669865786 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 317.01782680 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6460 shell pairs + There are 35144 function pairs ( 44267 Cartesian) + Smallest overlap matrix eigenvalue = 1.85E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5797154483 1.84e-04 + 2 -384.5811374953 4.59e-05 + 3 -384.5811808443 5.59e-05 + 4 -384.5812660050 7.60e-06 + 5 -384.5812707519 3.24e-06 + 6 -384.5812715030 1.18e-06 + 7 -384.5812716488 4.56e-07 + 8 -384.5812716722 2.09e-07 + 9 -384.5812716751 8.58e-08 + 10 -384.5812716757 3.96e-08 + 11 -384.5812716759 2.00e-08 + 12 -384.5812716760 9.08e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 383.56s wall 24.00s + = 0.754819053 + SCF energy in the final basis set = -384.5812716760 + Total energy in the final basis set = -384.5812716760 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3064 -19.2976 -19.2486 -10.3272 -10.3070 -10.2899 -10.2831 -1.2116 + -1.1276 -0.9956 -0.9084 -0.8289 -0.7356 -0.6890 -0.6199 -0.5931 + -0.5845 -0.5569 -0.5493 -0.5337 -0.5096 -0.4963 -0.4692 -0.4489 + -0.4326 -0.4097 -0.3993 -0.3794 -0.3646 -0.3037 + -- Virtual -- + 0.0857 0.1050 0.1160 0.1393 0.1486 0.1566 0.1761 0.1923 + 0.1959 0.2041 0.2081 0.2189 0.2425 0.2571 0.2769 0.2997 + 0.3073 0.3132 0.3318 0.3412 0.3827 0.3843 0.4169 0.4378 + 0.4420 0.4478 0.4642 0.4671 0.4757 0.4835 0.4992 0.5014 + 0.5087 0.5141 0.5263 0.5360 0.5425 0.5565 0.5664 0.5808 + 0.5940 0.6001 0.6170 0.6450 0.6525 0.6693 0.6721 0.6993 + 0.7134 0.7321 0.7531 0.7699 0.7790 0.8412 0.8514 0.8931 + 0.9036 0.9147 0.9315 0.9390 0.9642 0.9755 1.0380 1.0492 + 1.0915 1.0943 1.1595 1.1855 1.2037 1.2107 1.2361 1.2552 + 1.2747 1.2781 1.2835 1.3141 1.3731 1.4101 1.4334 1.4715 + 1.5312 1.5550 1.5617 1.5745 1.6172 1.6385 1.6574 1.6657 + 1.6799 1.6930 1.7013 1.7294 1.7435 1.7705 1.8034 1.8175 + 1.8324 1.8477 1.8612 1.8696 1.9129 1.9296 1.9328 1.9798 + 1.9886 1.9967 2.0290 2.0588 2.0736 2.0970 2.1159 2.1251 + 2.1680 2.1717 2.1940 2.2289 2.2429 2.3094 2.3175 2.3359 + 2.3389 2.3492 2.3705 2.3909 2.4049 2.4273 2.4673 2.4754 + 2.5084 2.5211 2.5341 2.5684 2.5785 2.6096 2.6280 2.6440 + 2.6693 2.6916 2.7005 2.7225 2.7313 2.7476 2.7662 2.7725 + 2.7870 2.8089 2.8203 2.8350 2.8490 2.8779 2.9268 2.9341 + 2.9490 2.9809 3.0017 3.0718 3.0855 3.1154 3.1247 3.1383 + 3.1715 3.1756 3.2044 3.2369 3.2386 3.2788 3.3100 3.3250 + 3.3342 3.3543 3.3702 3.3833 3.4114 3.4464 3.4826 3.4965 + 3.5334 3.5924 3.5966 3.6300 3.6489 3.6736 3.7254 3.7663 + 3.8048 3.8374 3.8679 3.9448 3.9613 3.9773 3.9913 4.0691 + 4.0856 4.1221 4.1531 4.1747 4.2166 4.2863 4.3433 4.4243 + 4.5404 4.5713 4.6221 4.6462 4.6739 4.7358 4.8120 4.8459 + 4.8704 4.9180 4.9480 4.9529 4.9858 5.0771 5.2117 5.3482 + 5.3846 5.4349 5.4779 5.5170 5.5367 5.5615 5.8377 5.8437 + 5.8651 5.8760 6.0066 6.1594 6.3008 6.3788 6.3864 6.3907 + 6.4077 6.4316 6.5206 6.5457 6.7776 6.8016 6.8582 6.8745 + 7.0332 7.0616 7.1366 7.2359 7.3100 8.0280 22.3535 22.5012 + 22.5827 22.6161 43.4607 43.8438 43.8721 + + Beta MOs + -- Occupied -- +-19.3064 -19.2954 -19.2485 -10.3273 -10.2963 -10.2904 -10.2829 -1.2089 + -1.1274 -0.9918 -0.9001 -0.8154 -0.7229 -0.6790 -0.6152 -0.5920 + -0.5786 -0.5532 -0.5445 -0.5277 -0.5069 -0.4889 -0.4613 -0.4449 + -0.4273 -0.4082 -0.3952 -0.3765 -0.3625 + -- Virtual -- + -0.0124 0.0871 0.1055 0.1185 0.1421 0.1488 0.1579 0.1783 + 0.1939 0.1963 0.2041 0.2085 0.2208 0.2438 0.2626 0.2799 + 0.3015 0.3096 0.3134 0.3386 0.3568 0.3842 0.3881 0.4212 + 0.4405 0.4431 0.4544 0.4666 0.4686 0.4770 0.4855 0.5005 + 0.5050 0.5146 0.5198 0.5288 0.5369 0.5465 0.5576 0.5681 + 0.5846 0.5961 0.6020 0.6180 0.6475 0.6540 0.6709 0.6733 + 0.7011 0.7156 0.7335 0.7561 0.7807 0.7842 0.8446 0.8534 + 0.8959 0.9050 0.9175 0.9360 0.9426 0.9709 0.9803 1.0405 + 1.0516 1.0958 1.1024 1.1677 1.1879 1.2072 1.2123 1.2417 + 1.2589 1.2773 1.2807 1.2852 1.3179 1.3759 1.4136 1.4347 + 1.4719 1.5348 1.5591 1.5759 1.6064 1.6243 1.6400 1.6595 + 1.6677 1.6840 1.6961 1.7021 1.7303 1.7456 1.7740 1.8049 + 1.8205 1.8335 1.8492 1.8653 1.8734 1.9180 1.9309 1.9355 + 1.9836 1.9901 1.9991 2.0316 2.0608 2.0750 2.1046 2.1195 + 2.1331 2.1715 2.1753 2.1962 2.2345 2.2454 2.3116 2.3199 + 2.3398 2.3427 2.3514 2.3738 2.4006 2.4073 2.4325 2.4695 + 2.4794 2.5108 2.5252 2.5357 2.5696 2.5827 2.6124 2.6293 + 2.6501 2.6764 2.6943 2.7090 2.7235 2.7391 2.7487 2.7693 + 2.7752 2.7904 2.8132 2.8224 2.8392 2.8561 2.8824 2.9374 + 2.9392 2.9551 2.9851 3.0032 3.0819 3.0903 3.1279 3.1422 + 3.1547 3.1749 3.1810 3.2137 3.2385 3.2576 3.2923 3.3267 + 3.3303 3.3442 3.3629 3.3781 3.3968 3.4157 3.4486 3.4885 + 3.5045 3.5384 3.5987 3.6074 3.6352 3.6538 3.6847 3.7376 + 3.7747 3.8068 3.8412 3.8748 3.9535 3.9646 3.9789 3.9999 + 4.0717 4.0935 4.1236 4.1595 4.1814 4.2278 4.2947 4.3480 + 4.4266 4.5496 4.5771 4.6244 4.6496 4.6762 4.7369 4.8197 + 4.8531 4.8716 4.9192 4.9489 4.9540 4.9872 5.0838 5.2141 + 5.3484 5.3864 5.4350 5.4787 5.5212 5.5392 5.5617 5.8379 + 5.8448 5.8667 5.8763 6.0066 6.1607 6.3062 6.3814 6.3890 + 6.3917 6.4095 6.4348 6.5238 6.5460 6.7777 6.8027 6.8609 + 6.8748 7.0357 7.0617 7.1386 7.2360 7.3131 8.0289 22.3699 + 22.5027 22.5827 22.6167 43.4613 43.8453 43.8722 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.340785 -0.000073 + 2 O -0.317237 0.054893 + 3 H 0.336890 0.000072 + 4 H 0.317414 0.008916 + 5 C -0.436829 0.936077 + 6 C -0.133921 -0.060779 + 7 C -0.267902 0.017400 + 8 C 0.008247 -0.001168 + 9 O -0.475244 0.002003 + 10 H 0.166114 -0.020146 + 11 H 0.167666 -0.021418 + 12 H 0.115711 0.018960 + 13 H 0.126691 0.065597 + 14 H 0.132613 -0.000145 + 15 H 0.094504 -0.000725 + 16 H 0.095966 0.000015 + 17 H 0.101711 0.000486 + 18 H 0.308391 0.000037 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0397 Y 1.6234 Z 0.1304 + Tot 1.6291 + Quadrupole Moments (Debye-Ang) + XX -47.5362 XY -1.0121 YY -43.8659 + XZ -11.6746 YZ -2.1606 ZZ -42.3645 + Octopole Moments (Debye-Ang^2) + XXX -21.3389 XXY 5.9201 XYY -0.1492 + YYY -5.3704 XXZ 2.1902 XYZ 3.1704 + YYZ 0.5218 XZZ -7.2025 YZZ -2.8981 + ZZZ 3.6063 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1117.8600 XXXY 52.7924 XXYY -226.4778 + XYYY -1.3535 YYYY -320.1688 XXXZ -139.9108 + XXYZ -22.2411 XYYZ -5.7740 YYYZ -4.7119 + XXZZ -187.0486 XYZZ 5.4733 YYZZ -65.7077 + XZZZ -15.3944 YZZZ -9.8081 ZZZZ -124.1434 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0123366 0.0032074 -0.0060283 -0.0052285 -0.0002206 -0.0060861 + 2 -0.0165720 0.0244400 0.0029003 -0.0063397 -0.0023438 -0.0026946 + 3 0.0104579 -0.0141282 0.0054858 -0.0006775 0.0006220 -0.0019035 + 7 8 9 10 11 12 + 1 -0.0006593 0.0007510 -0.0005295 -0.0010672 -0.0007819 0.0005946 + 2 -0.0013569 0.0000056 -0.0000075 -0.0005638 -0.0006564 0.0000633 + 3 -0.0005189 0.0005587 -0.0001515 -0.0004922 -0.0000037 -0.0005747 + 13 14 15 16 17 18 + 1 0.0026930 0.0008460 0.0000475 0.0000178 0.0002010 -0.0000937 + 2 0.0025690 0.0005042 -0.0000419 0.0000616 0.0000196 0.0000131 + 3 0.0012496 0.0002429 -0.0002199 -0.0001890 0.0000698 0.0001723 + Max gradient component = 2.444E-02 + RMS gradient = 5.381E-03 + Gradient time: CPU 101.62 s wall 6.39 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.581815 |G| = 0.006838 G.D1 = -0.006838 + IRC --- Point 2 E = -384.581272 |G| = 0.039546 G.D1 = 0.013633 + IRC --- Angle(G1/G2) = 110.17 Deg. Curvature = 0.1365 + IRC --- Minimum along SD direction = 0.050103 + IRC --- SD step rejected. Backing up to the estimated minimum. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3682738492 -1.1576819767 0.4764321057 + 2 O -2.7125301225 -0.2432267623 -0.5715937260 + 3 H -3.0679447132 -0.9818721645 1.1169792767 + 4 H -2.0792182613 0.4876974763 -0.3989781201 + 5 C -0.8202949115 1.7231651314 0.0419219910 + 6 C 0.2601415009 0.8148411392 0.4913406001 + 7 C 0.8295222873 -0.0937481535 -0.5958923314 + 8 C 2.0469911697 -0.8717092280 -0.1200629679 + 9 O 3.1128498883 -0.0369050721 0.2932621545 + 10 H -0.8091646032 2.1348405003 -0.9616040383 + 11 H -1.4494376764 2.2210730378 0.7703003159 + 12 H -0.0871963687 0.2010196891 1.3280281703 + 13 H 1.0797664547 1.4296007254 0.8959404361 + 14 H 0.0687939645 -0.8040816922 -0.9291519535 + 15 H 1.1052364662 0.5062329609 -1.4716365833 + 16 H 1.7871347426 -1.4723683988 0.7538463717 + 17 H 2.3768123252 -1.5635938685 -0.9038528672 + 18 H 3.4211369533 0.4592726672 -0.4666107907 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 317.98275535 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6468 shell pairs + There are 35200 function pairs ( 44335 Cartesian) + Smallest overlap matrix eigenvalue = 1.84E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5813054184 1.20e-04 + 2 -384.5819198516 3.01e-05 + 3 -384.5819406696 3.54e-05 + 4 -384.5819747208 4.94e-06 + 5 -384.5819767112 2.09e-06 + 6 -384.5819770338 7.98e-07 + 7 -384.5819771034 3.10e-07 + 8 -384.5819771155 1.32e-07 + 9 -384.5819771166 5.57e-08 + 10 -384.5819771169 2.34e-08 + 11 -384.5819771170 1.09e-08 + 12 -384.5819771170 4.93e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 377.68s wall 24.00s + = 0.754911352 + SCF energy in the final basis set = -384.5819771170 + Total energy in the final basis set = -384.5819771170 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3032 -19.2952 -19.2486 -10.3274 -10.3077 -10.2900 -10.2833 -1.2225 + -1.1274 -0.9892 -0.9088 -0.8294 -0.7361 -0.6897 -0.6267 -0.5932 + -0.5861 -0.5572 -0.5495 -0.5340 -0.5125 -0.4969 -0.4691 -0.4495 + -0.4328 -0.4099 -0.3954 -0.3754 -0.3645 -0.3038 + -- Virtual -- + 0.0971 0.1064 0.1192 0.1432 0.1488 0.1583 0.1763 0.1924 + 0.1959 0.2038 0.2081 0.2190 0.2430 0.2587 0.2778 0.2993 + 0.3079 0.3127 0.3308 0.3415 0.3827 0.3845 0.4172 0.4379 + 0.4419 0.4480 0.4647 0.4683 0.4763 0.4835 0.4988 0.5014 + 0.5090 0.5145 0.5261 0.5361 0.5423 0.5571 0.5665 0.5813 + 0.5938 0.5999 0.6175 0.6449 0.6528 0.6689 0.6724 0.6986 + 0.7146 0.7331 0.7553 0.7697 0.7804 0.8428 0.8517 0.8930 + 0.9026 0.9150 0.9323 0.9394 0.9646 0.9757 1.0379 1.0491 + 1.0924 1.0946 1.1587 1.1876 1.2046 1.2112 1.2387 1.2588 + 1.2762 1.2778 1.2861 1.3149 1.3724 1.4140 1.4362 1.4719 + 1.5309 1.5552 1.5644 1.5795 1.6167 1.6379 1.6574 1.6650 + 1.6793 1.6927 1.7005 1.7304 1.7438 1.7744 1.8041 1.8196 + 1.8485 1.8579 1.8638 1.8757 1.9194 1.9301 1.9331 1.9788 + 1.9889 1.9979 2.0296 2.0601 2.0740 2.0971 2.1189 2.1295 + 2.1698 2.1741 2.1962 2.2367 2.2461 2.3121 2.3219 2.3368 + 2.3443 2.3541 2.3762 2.3964 2.4079 2.4303 2.4690 2.4806 + 2.5141 2.5249 2.5348 2.5700 2.5783 2.6149 2.6306 2.6470 + 2.6713 2.6947 2.7053 2.7244 2.7467 2.7515 2.7692 2.7750 + 2.7866 2.8116 2.8212 2.8472 2.8534 2.8894 2.9314 2.9345 + 2.9489 2.9832 3.0068 3.0735 3.0856 3.1195 3.1257 3.1388 + 3.1746 3.1796 3.2075 3.2364 3.2431 3.2827 3.3146 3.3272 + 3.3360 3.3553 3.3756 3.3834 3.4109 3.4452 3.4843 3.4965 + 3.5350 3.5908 3.5983 3.6301 3.6483 3.6776 3.7288 3.7673 + 3.8159 3.8373 3.8731 3.9450 3.9611 3.9764 3.9999 4.0699 + 4.0894 4.1535 4.1760 4.1784 4.2147 4.2862 4.3441 4.4265 + 4.5462 4.5708 4.6219 4.6458 4.6716 4.7359 4.8121 4.8436 + 4.8599 4.9092 4.9428 4.9510 4.9690 5.0791 5.1986 5.3481 + 5.3947 5.4349 5.4907 5.5300 5.5595 5.5626 5.8367 5.8746 + 5.9152 5.9377 6.0058 6.1892 6.3089 6.3886 6.3919 6.4162 + 6.4289 6.4520 6.5285 6.5458 6.7775 6.8285 6.8709 6.8747 + 7.0614 7.0896 7.1809 7.2353 7.3408 8.1329 22.3579 22.5005 + 22.5826 22.6177 43.4868 43.8714 43.8766 + + Beta MOs + -- Occupied -- +-19.3032 -19.2927 -19.2485 -10.3274 -10.2971 -10.2905 -10.2831 -1.2194 + -1.1272 -0.9848 -0.9005 -0.8159 -0.7233 -0.6800 -0.6216 -0.5920 + -0.5795 -0.5533 -0.5447 -0.5281 -0.5094 -0.4896 -0.4613 -0.4456 + -0.4277 -0.4084 -0.3899 -0.3718 -0.3626 + -- Virtual -- + -0.0134 0.0977 0.1069 0.1227 0.1454 0.1490 0.1601 0.1789 + 0.1940 0.1963 0.2038 0.2085 0.2207 0.2439 0.2638 0.2812 + 0.3013 0.3104 0.3132 0.3379 0.3567 0.3841 0.3884 0.4214 + 0.4407 0.4430 0.4548 0.4672 0.4705 0.4776 0.4856 0.5007 + 0.5049 0.5152 0.5198 0.5283 0.5371 0.5466 0.5581 0.5684 + 0.5847 0.5960 0.6017 0.6185 0.6475 0.6543 0.6703 0.6739 + 0.7003 0.7165 0.7348 0.7583 0.7805 0.7859 0.8458 0.8544 + 0.8956 0.9039 0.9179 0.9366 0.9431 0.9712 0.9805 1.0403 + 1.0516 1.0965 1.1033 1.1668 1.1901 1.2081 1.2129 1.2447 + 1.2621 1.2780 1.2810 1.2884 1.3188 1.3751 1.4176 1.4377 + 1.4722 1.5344 1.5591 1.5760 1.6128 1.6251 1.6393 1.6598 + 1.6669 1.6836 1.6958 1.7013 1.7315 1.7461 1.7782 1.8056 + 1.8228 1.8501 1.8597 1.8686 1.8780 1.9239 1.9316 1.9359 + 1.9825 1.9904 2.0006 2.0325 2.0619 2.0756 2.1044 2.1223 + 2.1370 2.1729 2.1790 2.1984 2.2408 2.2506 2.3143 2.3240 + 2.3416 2.3475 2.3561 2.3793 2.4055 2.4114 2.4350 2.4712 + 2.4843 2.5168 2.5288 2.5364 2.5711 2.5825 2.6179 2.6317 + 2.6537 2.6783 2.6972 2.7148 2.7259 2.7485 2.7576 2.7709 + 2.7790 2.7903 2.8152 2.8240 2.8502 2.8617 2.8942 2.9390 + 2.9444 2.9540 2.9873 3.0087 3.0825 3.0912 3.1299 3.1422 + 3.1568 3.1785 3.1843 3.2176 3.2382 3.2606 3.2937 3.3261 + 3.3367 3.3475 3.3642 3.3823 3.3997 3.4156 3.4473 3.4900 + 3.5043 3.5404 3.5972 3.6085 3.6349 3.6533 3.6881 3.7407 + 3.7767 3.8177 3.8410 3.8811 3.9541 3.9644 3.9780 4.0086 + 4.0729 4.0977 4.1600 4.1795 4.1836 4.2254 4.2947 4.3489 + 4.4286 4.5554 4.5766 4.6242 4.6493 4.6739 4.7371 4.8196 + 4.8503 4.8619 4.9106 4.9440 4.9521 4.9705 5.0856 5.2016 + 5.3483 5.3968 5.4351 5.4928 5.5336 5.5605 5.5646 5.8369 + 5.8748 5.9167 5.9397 6.0059 6.1910 6.3163 6.3893 6.3947 + 6.4188 6.4309 6.4552 6.5323 6.5461 6.7777 6.8298 6.8731 + 6.8763 7.0616 7.0923 7.1834 7.2354 7.3441 8.1340 22.3741 + 22.5020 22.5826 22.6183 43.4875 43.8715 43.8783 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.337625 0.001584 + 2 O -0.317899 0.063737 + 3 H 0.334169 0.000037 + 4 H 0.317005 0.006659 + 5 C -0.436142 0.927924 + 6 C -0.133947 -0.058766 + 7 C -0.268495 0.016930 + 8 C 0.007544 -0.001220 + 9 O -0.475359 0.001916 + 10 H 0.166139 -0.019670 + 11 H 0.168238 -0.020976 + 12 H 0.115397 0.018584 + 13 H 0.126613 0.063563 + 14 H 0.133348 -0.000104 + 15 H 0.094557 -0.000718 + 16 H 0.096186 0.000022 + 17 H 0.101961 0.000460 + 18 H 0.308311 0.000037 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0797 Y 1.6410 Z 0.1420 + Tot 1.6491 + Quadrupole Moments (Debye-Ang) + XX -47.6487 XY -1.0129 YY -43.7476 + XZ -11.6952 YZ -2.1013 ZZ -42.3599 + Octopole Moments (Debye-Ang^2) + XXX -21.0117 XXY 5.7910 XYY -0.1616 + YYY -5.2674 XXZ 2.1001 XYZ 2.9982 + YYZ 0.5074 XZZ -7.1298 YZZ -2.9134 + ZZZ 3.6010 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1115.8401 XXXY 53.8013 XXYY -225.5081 + XYYY -0.1231 YYYY -316.7238 XXXZ -139.0466 + XXYZ -21.7552 XYYZ -5.5363 YYYZ -4.7917 + XXZZ -186.8032 XYZZ 5.8051 YYZZ -65.0417 + XZZZ -14.9687 YZZZ -9.9002 ZZZZ -123.0769 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0036886 0.0021096 -0.0012758 0.0002929 -0.0009712 -0.0022444 + 2 -0.0047977 0.0088620 0.0015639 -0.0006713 -0.0016135 -0.0012510 + 3 0.0027700 -0.0040301 0.0013901 0.0012155 0.0000714 -0.0006946 + 7 8 9 10 11 12 + 1 -0.0002693 0.0002286 -0.0002981 -0.0010181 -0.0008518 0.0003062 + 2 -0.0006535 -0.0000461 0.0001325 -0.0008980 -0.0008374 -0.0005151 + 3 -0.0002399 0.0001968 0.0000405 -0.0001992 -0.0000255 -0.0001384 + 13 14 15 16 17 18 + 1 -0.0003212 0.0004562 -0.0000446 0.0000732 0.0002390 -0.0001000 + 2 0.0012630 -0.0003226 -0.0001407 -0.0000695 -0.0000328 0.0000277 + 3 -0.0001818 -0.0002931 -0.0000576 -0.0000223 0.0001078 0.0000906 + Max gradient component = 8.862E-03 + RMS gradient = 1.768E-03 + Gradient time: CPU 102.26 s wall 6.43 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.050103 + IRC --- Point 1 E = -384.581815 |G| = 0.006838 G.D1 = -0.006838 + IRC --- Point 2 E = -384.581977 |G| = 0.012995 G.D1 = 0.000306 + IRC --- Angle(G1/G2) = 91.35 Deg. Curvature = 0.1426 + IRC --- Minimum along SD direction = 0.047953 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.071686 + IRC --- chosen bisector length : B_len = 0.035428 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3734527574 -1.1492759173 0.4703036460 + 2 O -2.7108209023 -0.2509740441 -0.5639560724 + 3 H -3.0645894690 -0.9816870978 1.1141246839 + 4 H -2.0742151822 0.4918511960 -0.3962052441 + 5 C -0.8218002525 1.7224780487 0.0414817432 + 6 C 0.2617555594 0.8151324135 0.4918572639 + 7 C 0.8296524897 -0.0936702016 -0.5958421826 + 8 C 2.0466957091 -0.8718014483 -0.1202305339 + 9 O 3.1127979674 -0.0366450711 0.2934875621 + 10 H -0.8100594208 2.1336877191 -0.9615155795 + 11 H -1.4503068175 2.2201165141 0.7702561413 + 12 H -0.0872026521 0.1999859022 1.3283173741 + 13 H 1.0765774540 1.4294423420 0.8943977182 + 14 H 0.0688233745 -0.8051746619 -0.9299315270 + 15 H 1.1051088860 0.5060109094 -1.4715338103 + 16 H 1.7872540789 -1.4725574929 0.7539854429 + 17 H 2.3770656405 -1.5636748814 -0.9037196071 + 18 H 3.4210415409 0.4593117825 -0.4666089752 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.38275890 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6468 shell pairs + There are 35200 function pairs ( 44335 Cartesian) + Smallest overlap matrix eigenvalue = 1.84E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5816310190 8.46e-05 + 2 -384.5819005747 2.15e-05 + 3 -384.5819059530 2.54e-05 + 4 -384.5819229708 2.81e-06 + 5 -384.5819236286 9.19e-07 + 6 -384.5819237200 4.42e-07 + 7 -384.5819237413 2.11e-07 + 8 -384.5819237459 6.98e-08 + 9 -384.5819237462 3.13e-08 + 10 -384.5819237462 9.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 322.72s wall 20.00s + = 0.754981155 + SCF energy in the final basis set = -384.5819237462 + Total energy in the final basis set = -384.5819237462 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3010 -19.2940 -19.2486 -10.3274 -10.3082 -10.2900 -10.2835 -1.2308 + -1.1272 -0.9845 -0.9089 -0.8295 -0.7363 -0.6901 -0.6313 -0.5932 + -0.5872 -0.5576 -0.5496 -0.5342 -0.5147 -0.4973 -0.4689 -0.4498 + -0.4328 -0.4099 -0.3928 -0.3723 -0.3644 -0.3038 + -- Virtual -- + 0.1010 0.1082 0.1220 0.1469 0.1491 0.1607 0.1770 0.1926 + 0.1959 0.2039 0.2081 0.2191 0.2430 0.2587 0.2780 0.2988 + 0.3080 0.3126 0.3305 0.3417 0.3825 0.3844 0.4169 0.4379 + 0.4416 0.4479 0.4643 0.4687 0.4771 0.4837 0.4988 0.5015 + 0.5093 0.5149 0.5260 0.5362 0.5421 0.5573 0.5664 0.5814 + 0.5941 0.5999 0.6175 0.6453 0.6529 0.6681 0.6725 0.6984 + 0.7154 0.7329 0.7557 0.7692 0.7807 0.8429 0.8517 0.8932 + 0.9024 0.9147 0.9319 0.9391 0.9649 0.9753 1.0377 1.0488 + 1.0920 1.0941 1.1586 1.1889 1.2041 1.2112 1.2392 1.2609 + 1.2765 1.2774 1.2882 1.3160 1.3720 1.4155 1.4372 1.4719 + 1.5306 1.5549 1.5646 1.5797 1.6166 1.6376 1.6570 1.6645 + 1.6791 1.6925 1.6992 1.7305 1.7440 1.7757 1.8043 1.8209 + 1.8490 1.8622 1.8768 1.8815 1.9220 1.9312 1.9331 1.9778 + 1.9887 1.9980 2.0297 2.0603 2.0741 2.0969 2.1212 2.1323 + 2.1711 2.1760 2.1966 2.2396 2.2495 2.3138 2.3241 2.3362 + 2.3463 2.3581 2.3789 2.3977 2.4096 2.4311 2.4694 2.4830 + 2.5163 2.5272 2.5354 2.5712 2.5777 2.6177 2.6321 2.6496 + 2.6717 2.6958 2.7063 2.7265 2.7469 2.7621 2.7699 2.7776 + 2.7864 2.8120 2.8213 2.8536 2.8553 2.8988 2.9303 2.9357 + 2.9493 2.9844 3.0104 3.0741 3.0857 3.1202 3.1255 3.1379 + 3.1748 3.1812 3.2083 3.2362 3.2435 3.2831 3.3140 3.3274 + 3.3354 3.3555 3.3758 3.3828 3.4105 3.4446 3.4843 3.4957 + 3.5355 3.5901 3.5984 3.6299 3.6479 3.6781 3.7285 3.7664 + 3.8229 3.8374 3.8744 3.9450 3.9607 3.9756 4.0012 4.0698 + 4.0902 4.1529 4.1762 4.2076 4.2235 4.2862 4.3440 4.4275 + 4.5483 4.5704 4.6211 4.6445 4.6703 4.7360 4.8116 4.8425 + 4.8538 4.9043 4.9341 4.9500 4.9643 5.0790 5.1872 5.3480 + 5.3986 5.4349 5.4931 5.5464 5.5606 5.5778 5.8360 5.8738 + 5.9641 5.9875 6.0053 6.2069 6.2996 6.3889 6.3953 6.4366 + 6.4465 6.4662 6.5331 6.5457 6.7775 6.8437 6.8733 6.8810 + 7.0615 7.1310 7.2085 7.2350 7.3622 8.2109 22.3589 22.4995 + 22.5823 22.6183 43.5031 43.8711 43.8946 + + Beta MOs + -- Occupied -- +-19.3010 -19.2915 -19.2485 -10.3274 -10.2976 -10.2905 -10.2833 -1.2276 + -1.1271 -0.9798 -0.9006 -0.8160 -0.7234 -0.6805 -0.6261 -0.5920 + -0.5805 -0.5536 -0.5447 -0.5283 -0.5115 -0.4899 -0.4612 -0.4459 + -0.4278 -0.4085 -0.3865 -0.3683 -0.3626 + -- Virtual -- + -0.0141 0.1012 0.1086 0.1259 0.1480 0.1498 0.1632 0.1800 + 0.1941 0.1965 0.2039 0.2084 0.2206 0.2438 0.2638 0.2814 + 0.3009 0.3106 0.3131 0.3375 0.3571 0.3840 0.3882 0.4212 + 0.4407 0.4429 0.4547 0.4671 0.4706 0.4780 0.4857 0.5009 + 0.5049 0.5157 0.5198 0.5281 0.5371 0.5463 0.5584 0.5684 + 0.5845 0.5964 0.6017 0.6185 0.6480 0.6544 0.6695 0.6740 + 0.7000 0.7172 0.7347 0.7587 0.7800 0.7862 0.8458 0.8546 + 0.8958 0.9037 0.9176 0.9363 0.9429 0.9715 0.9801 1.0401 + 1.0512 1.0961 1.1026 1.1667 1.1914 1.2078 1.2128 1.2455 + 1.2639 1.2778 1.2808 1.2909 1.3198 1.3747 1.4192 1.4389 + 1.4723 1.5341 1.5588 1.5757 1.6133 1.6251 1.6391 1.6594 + 1.6664 1.6835 1.6955 1.7001 1.7316 1.7462 1.7796 1.8057 + 1.8241 1.8508 1.8674 1.8787 1.8832 1.9258 1.9328 1.9362 + 1.9815 1.9902 2.0007 2.0328 2.0620 2.0758 2.1040 2.1245 + 2.1393 2.1742 2.1817 2.1989 2.2431 2.2547 2.3161 2.3260 + 2.3411 2.3494 2.3601 2.3821 2.4067 2.4135 2.4356 2.4717 + 2.4864 2.5193 2.5307 2.5371 2.5724 2.5820 2.6210 2.6332 + 2.6571 2.6782 2.6986 2.7161 2.7285 2.7483 2.7676 2.7714 + 2.7820 2.7901 2.8154 2.8243 2.8563 2.8637 2.9033 2.9396 + 2.9448 2.9535 2.9884 3.0125 3.0827 3.0916 3.1303 3.1414 + 3.1565 3.1789 3.1857 3.2185 3.2380 3.2609 3.2937 3.3253 + 3.3369 3.3475 3.3645 3.3823 3.3992 3.4154 3.4467 3.4901 + 3.5033 3.5409 3.5966 3.6083 3.6347 3.6529 3.6887 3.7406 + 3.7758 3.8249 3.8410 3.8822 3.9541 3.9643 3.9772 4.0100 + 4.0729 4.0986 4.1591 4.1832 4.2145 4.2291 4.2947 4.3488 + 4.4294 4.5575 4.5761 4.6234 4.6481 4.6725 4.7370 4.8190 + 4.8479 4.8573 4.9057 4.9356 4.9511 4.9658 5.0854 5.1904 + 5.3482 5.4009 5.4351 5.4963 5.5491 5.5608 5.5806 5.8361 + 5.8740 5.9661 5.9895 6.0054 6.2096 6.3072 6.3892 6.3989 + 6.4390 6.4488 6.4693 6.5371 6.5461 6.7777 6.8451 6.8737 + 6.8848 7.0616 7.1340 7.2112 7.2351 7.3654 8.2121 22.3751 + 22.5009 22.5823 22.6188 43.5038 43.8712 43.8964 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.334969 0.002825 + 2 O -0.318317 0.068153 + 3 H 0.332099 0.000017 + 4 H 0.316303 0.005139 + 5 C -0.436025 0.924464 + 6 C -0.133614 -0.058002 + 7 C -0.268852 0.016744 + 8 C 0.007207 -0.001213 + 9 O -0.475473 0.001883 + 10 H 0.166316 -0.019461 + 11 H 0.168566 -0.020817 + 12 H 0.115097 0.018431 + 13 H 0.126788 0.062134 + 14 H 0.133624 -0.000099 + 15 H 0.094612 -0.000711 + 16 H 0.096293 0.000023 + 17 H 0.102082 0.000456 + 18 H 0.308263 0.000035 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0939 Y 1.6511 Z 0.1408 + Tot 1.6597 + Quadrupole Moments (Debye-Ang) + XX -47.7027 XY -1.0163 YY -43.7018 + XZ -11.6894 YZ -2.0817 ZZ -42.3542 + Octopole Moments (Debye-Ang^2) + XXX -20.8802 XXY 5.7740 XYY -0.1826 + YYY -5.2457 XXZ 2.0456 XYZ 2.9540 + YYZ 0.5009 XZZ -7.0897 YZZ -2.9079 + ZZZ 3.5719 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1116.5248 XXXY 53.7621 XXYY -225.2917 + XYYY -0.0237 YYYY -315.8099 XXXZ -138.7398 + XXYZ -21.6774 XYYZ -5.4771 YYYZ -4.9449 + XXZZ -186.9073 XYZZ 5.7759 YYZZ -64.8327 + XZZZ -14.8034 YZZZ -10.0746 ZZZZ -122.5672 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0032253 -0.0001647 0.0026455 0.0052342 -0.0013197 0.0009610 + 2 0.0049528 -0.0052795 0.0004568 0.0045442 -0.0004007 0.0001060 + 3 -0.0031381 0.0037916 -0.0022100 0.0027947 -0.0003645 0.0001726 + 7 8 9 10 11 12 + 1 0.0000650 -0.0001407 -0.0001303 -0.0010153 -0.0007967 -0.0000159 + 2 -0.0001316 -0.0000706 0.0002443 -0.0011708 -0.0010130 -0.0009428 + 3 -0.0001026 -0.0000630 0.0001777 0.0001715 -0.0000980 0.0002777 + 13 14 15 16 17 18 + 1 -0.0023331 0.0001098 -0.0001201 0.0000957 0.0002548 -0.0001041 + 2 -0.0000512 -0.0008749 -0.0002339 -0.0001455 -0.0000334 0.0000438 + 3 -0.0011583 -0.0006183 0.0000772 0.0000988 0.0001450 0.0000461 + Max gradient component = 5.280E-03 + RMS gradient = 1.782E-03 + Gradient time: CPU 102.41 s wall 6.44 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.581977 G.B = -0.009297 + IRC --- bisector search: b = 0.035428 E = -384.581924 G.B = 0.012555 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.524384615372812E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3705022183 -1.1540650363 0.4737951658 + 2 O -2.7117946831 -0.2465602454 -0.5683074134 + 3 H -3.0665010262 -0.9817925344 1.1157510089 + 4 H -2.0770655476 0.4894847295 -0.3977850132 + 5 C -0.8209426262 1.7228694950 0.0417325621 + 6 C 0.2608359944 0.8149664681 0.4915629090 + 7 C 0.8295783105 -0.0937146125 -0.5958707534 + 8 C 2.0468640396 -0.8717489083 -0.1201350678 + 9 O 3.1128275479 -0.0367931994 0.2933591424 + 10 H -0.8095496233 2.1343444842 -0.9615659764 + 11 H -1.4498116485 2.2206614670 0.7702813085 + 12 H -0.0871990723 0.2005748736 1.3281526082 + 13 H 1.0783942986 1.4295325765 0.8952766389 + 14 H 0.0688066189 -0.8045519728 -0.9294873866 + 15 H 1.1051815713 0.5061374171 -1.4715923624 + 16 H 1.7871860904 -1.4724497618 0.7539062110 + 17 H 2.3769213212 -1.5636287266 -0.9037955283 + 18 H 3.4210958995 0.4592894976 -0.4666100095 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.15349480 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6468 shell pairs + There are 35200 function pairs ( 44335 Cartesian) + Smallest overlap matrix eigenvalue = 1.84E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5819523507 4.88e-05 + 2 -384.5820412108 1.23e-05 + 3 -384.5820428376 1.48e-05 + 4 -384.5820486245 1.62e-06 + 5 -384.5820488435 5.29e-07 + 6 -384.5820488730 2.53e-07 + 7 -384.5820488798 1.19e-07 + 8 -384.5820488812 4.04e-08 + 9 -384.5820488813 1.76e-08 + 10 -384.5820488813 5.44e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 315.51s wall 20.00s + = 0.754939105 + SCF energy in the final basis set = -384.5820488813 + Total energy in the final basis set = -384.5820488813 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3023 -19.2947 -19.2486 -10.3274 -10.3079 -10.2900 -10.2834 -1.2260 + -1.1273 -0.9872 -0.9088 -0.8294 -0.7362 -0.6899 -0.6287 -0.5932 + -0.5866 -0.5573 -0.5495 -0.5341 -0.5134 -0.4971 -0.4690 -0.4496 + -0.4328 -0.4099 -0.3943 -0.3741 -0.3645 -0.3038 + -- Virtual -- + 0.0992 0.1071 0.1204 0.1448 0.1489 0.1592 0.1766 0.1925 + 0.1959 0.2038 0.2081 0.2190 0.2430 0.2587 0.2779 0.2991 + 0.3079 0.3127 0.3306 0.3416 0.3826 0.3844 0.4171 0.4379 + 0.4417 0.4480 0.4645 0.4685 0.4766 0.4836 0.4988 0.5014 + 0.5091 0.5147 0.5261 0.5362 0.5422 0.5572 0.5664 0.5813 + 0.5939 0.5999 0.6175 0.6451 0.6529 0.6686 0.6724 0.6985 + 0.7149 0.7330 0.7555 0.7695 0.7805 0.8428 0.8517 0.8930 + 0.9025 0.9149 0.9321 0.9393 0.9647 0.9755 1.0378 1.0490 + 1.0922 1.0944 1.1587 1.1881 1.2044 1.2112 1.2389 1.2597 + 1.2764 1.2776 1.2869 1.3153 1.3723 1.4147 1.4366 1.4719 + 1.5308 1.5551 1.5645 1.5796 1.6166 1.6378 1.6572 1.6648 + 1.6792 1.6926 1.7000 1.7305 1.7439 1.7750 1.8042 1.8202 + 1.8488 1.8616 1.8679 1.8781 1.9205 1.9305 1.9330 1.9783 + 1.9888 1.9980 2.0296 2.0602 2.0741 2.0970 2.1199 2.1307 + 2.1703 2.1749 2.1964 2.2380 2.2475 2.3129 2.3229 2.3365 + 2.3453 2.3557 2.3773 2.3969 2.4086 2.4307 2.4692 2.4816 + 2.5150 2.5258 2.5351 2.5705 2.5780 2.6161 2.6312 2.6482 + 2.6715 2.6952 2.7058 2.7253 2.7469 2.7559 2.7695 2.7762 + 2.7864 2.8118 2.8212 2.8502 2.8541 2.8932 2.9309 2.9349 + 2.9490 2.9838 3.0083 3.0738 3.0857 3.1198 3.1256 3.1384 + 3.1748 3.1802 3.2078 3.2363 3.2433 3.2829 3.3144 3.3273 + 3.3357 3.3554 3.3757 3.3832 3.4108 3.4449 3.4843 3.4961 + 3.5352 3.5905 3.5984 3.6300 3.6481 3.6778 3.7287 3.7669 + 3.8190 3.8374 3.8736 3.9450 3.9609 3.9761 4.0004 4.0699 + 4.0898 4.1532 4.1761 4.1940 4.2155 4.2862 4.3441 4.4269 + 4.5471 4.5706 4.6216 4.6452 4.6711 4.7359 4.8119 4.8432 + 4.8570 4.9069 4.9397 4.9505 4.9661 5.0791 5.1937 5.3481 + 5.3967 5.4349 5.4924 5.5359 5.5606 5.5684 5.8364 5.8743 + 5.9366 5.9589 6.0055 6.1972 6.3047 6.3889 6.3935 6.4248 + 6.4362 6.4581 6.5305 6.5458 6.7775 6.8353 6.8729 6.8764 + 7.0615 7.1072 7.1927 7.2352 7.3498 8.1660 22.3583 22.5000 + 22.5825 22.6180 43.4937 43.8713 43.8846 + + Beta MOs + -- Occupied -- +-19.3023 -19.2922 -19.2485 -10.3274 -10.2973 -10.2905 -10.2832 -1.2228 + -1.1271 -0.9827 -0.9006 -0.8159 -0.7234 -0.6802 -0.6235 -0.5920 + -0.5799 -0.5534 -0.5447 -0.5282 -0.5103 -0.4897 -0.4612 -0.4457 + -0.4277 -0.4085 -0.3885 -0.3703 -0.3626 + -- Virtual -- + -0.0137 0.0996 0.1075 0.1241 0.1467 0.1492 0.1613 0.1793 + 0.1940 0.1964 0.2038 0.2085 0.2207 0.2439 0.2638 0.2813 + 0.3011 0.3105 0.3132 0.3377 0.3569 0.3840 0.3883 0.4213 + 0.4407 0.4430 0.4547 0.4672 0.4705 0.4778 0.4856 0.5008 + 0.5049 0.5154 0.5198 0.5282 0.5371 0.5465 0.5582 0.5684 + 0.5846 0.5962 0.6017 0.6185 0.6477 0.6543 0.6700 0.6739 + 0.7002 0.7168 0.7347 0.7585 0.7802 0.7860 0.8458 0.8545 + 0.8957 0.9038 0.9177 0.9365 0.9430 0.9713 0.9803 1.0402 + 1.0514 1.0963 1.1030 1.1667 1.1907 1.2080 1.2128 1.2451 + 1.2629 1.2780 1.2809 1.2894 1.3192 1.3749 1.4184 1.4381 + 1.4723 1.5343 1.5590 1.5758 1.6130 1.6251 1.6392 1.6596 + 1.6666 1.6836 1.6957 1.7008 1.7316 1.7461 1.7788 1.8057 + 1.8234 1.8505 1.8656 1.8705 1.8802 1.9248 1.9320 1.9360 + 1.9821 1.9903 2.0006 2.0326 2.0619 2.0757 2.1042 2.1232 + 2.1380 2.1734 2.1802 2.1986 2.2418 2.2523 2.3151 2.3249 + 2.3414 2.3484 2.3576 2.3804 2.4060 2.4123 2.4352 2.4714 + 2.4852 2.5179 2.5296 2.5367 2.5717 2.5823 2.6193 2.6324 + 2.6552 2.6783 2.6978 2.7155 2.7270 2.7484 2.7619 2.7711 + 2.7803 2.7901 2.8153 2.8242 2.8530 2.8625 2.8979 2.9393 + 2.9444 2.9537 2.9878 3.0103 3.0825 3.0914 3.1301 3.1419 + 3.1567 3.1787 3.1848 3.2179 3.2381 3.2607 3.2937 3.3257 + 3.3368 3.3475 3.3643 3.3823 3.3995 3.4155 3.4471 3.4900 + 3.5038 3.5406 3.5970 3.6084 3.6348 3.6531 3.6883 3.7407 + 3.7763 3.8208 3.8410 3.8815 3.9541 3.9644 3.9776 4.0092 + 4.0729 4.0980 4.1596 4.1829 4.1964 4.2257 4.2946 4.3489 + 4.4290 4.5563 4.5764 4.6239 4.6488 4.6733 4.7370 4.8193 + 4.8495 4.8595 4.9084 4.9410 4.9516 4.9676 5.0855 5.1967 + 5.3482 5.3989 5.4351 5.4950 5.5390 5.5608 5.5711 5.8366 + 5.8745 5.9382 5.9609 6.0056 6.1993 6.3123 6.3893 6.3967 + 6.4273 6.4383 6.4612 6.5343 6.5461 6.7777 6.8366 6.8737 + 6.8796 7.0616 7.1101 7.1954 7.2353 7.3530 8.1671 22.3745 + 22.5015 22.5825 22.6185 43.4944 43.8714 43.8864 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.336531 0.002088 + 2 O -0.318113 0.065592 + 3 H 0.333293 0.000029 + 4 H 0.316757 0.006029 + 5 C -0.436096 0.926482 + 6 C -0.133796 -0.058432 + 7 C -0.268650 0.016849 + 8 C 0.007397 -0.001217 + 9 O -0.475408 0.001902 + 10 H 0.166220 -0.019580 + 11 H 0.168383 -0.020907 + 12 H 0.115270 0.018518 + 13 H 0.126690 0.062946 + 14 H 0.133468 -0.000102 + 15 H 0.094580 -0.000715 + 16 H 0.096233 0.000022 + 17 H 0.102014 0.000458 + 18 H 0.308291 0.000036 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0860 Y 1.6457 Z 0.1415 + Tot 1.6540 + Quadrupole Moments (Debye-Ang) + XX -47.6726 XY -1.0150 YY -43.7278 + XZ -11.6926 YZ -2.0929 ZZ -42.3574 + Octopole Moments (Debye-Ang^2) + XXX -20.9521 XXY 5.7852 XYY -0.1702 + YYY -5.2568 XXZ 2.0766 XYZ 2.9794 + YYZ 0.5047 XZZ -7.1125 YZZ -2.9108 + ZZZ 3.5887 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1116.1453 XXXY 53.7802 XXYY -225.4158 + XYYY -0.0826 YYYY -316.3282 XXXZ -138.9147 + XXYZ -21.7225 XYYZ -5.5109 YYYZ -4.8579 + XXZZ -186.8476 XYZZ 5.7923 YYZZ -64.9512 + XZZZ -14.8979 YZZZ -9.9758 ZZZZ -122.8562 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007540 0.0010365 0.0004090 0.0024802 -0.0011289 -0.0008709 + 2 -0.0007207 0.0028424 0.0010806 0.0016375 -0.0010971 -0.0006734 + 3 0.0003545 -0.0008317 -0.0001395 0.0019177 -0.0001187 -0.0003252 + 7 8 9 10 11 12 + 1 -0.0001249 0.0000697 -0.0002257 -0.0010161 -0.0008272 0.0001677 + 2 -0.0004284 -0.0000566 0.0001805 -0.0010146 -0.0009121 -0.0006995 + 3 -0.0001805 0.0000849 0.0000995 -0.0000393 -0.0000566 0.0000413 + 13 14 15 16 17 18 + 1 -0.0011804 0.0003072 -0.0000771 0.0000829 0.0002459 -0.0001018 + 2 0.0007033 -0.0005605 -0.0001808 -0.0001022 -0.0000331 0.0000347 + 3 -0.0005985 -0.0004334 0.0000004 0.0000299 0.0001238 0.0000715 + Max gradient component = 2.842E-03 + RMS gradient = 8.184E-04 + Gradient time: CPU 102.33 s wall 6.44 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 9 E= -384.582049 |G|= 0.006014 S_lin= 0.6969 S_tot= 0.7897 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3804539968 -1.1445522479 0.4691161277 + 2 O -2.7254750350 -0.2840759170 -0.5573301448 + 3 H -3.0718994103 -0.9960552251 1.1175922529 + 4 H -2.1098002701 0.4678717022 -0.4230953805 + 5 C -0.8060422855 1.7373495291 0.0432998022 + 6 C 0.2723300805 0.8238539612 0.4958552889 + 7 C 0.8312262131 -0.0880602799 -0.5934889923 + 8 C 2.0459440496 -0.8710013813 -0.1212555252 + 9 O 3.1158069422 -0.0391752862 0.2920456465 + 10 H -0.7961384800 2.1477351678 -0.9610474594 + 11 H -1.4388940705 2.2327004959 0.7710283060 + 12 H -0.0894121007 0.2098066694 1.3276070614 + 13 H 1.0939739740 1.4202506236 0.9031755022 + 14 H 0.0647520570 -0.7971540652 -0.9237668026 + 15 H 1.1061997604 0.5085235373 -1.4715973020 + 16 H 1.7860920034 -1.4711012606 0.7535122079 + 17 H 2.3736762530 -1.5631917713 -0.9054292545 + 18 H 3.4224395625 0.4588317586 -0.4675532907 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.31196025 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000112 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6462 shell pairs + There are 35158 function pairs ( 44288 Cartesian) + Smallest overlap matrix eigenvalue = 1.86E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5804008103 1.74e-04 + 2 -384.5817001676 3.28e-05 + 3 -384.5817622981 2.41e-05 + 4 -384.5817795424 6.82e-06 + 5 -384.5817814071 3.68e-06 + 6 -384.5817818960 7.74e-07 + 7 -384.5817819650 3.50e-07 + 8 -384.5817819789 1.33e-07 + 9 -384.5817819812 6.56e-08 + 10 -384.5817819816 3.44e-08 + 11 -384.5817819817 1.27e-08 + 12 -384.5817819817 4.86e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 380.02s wall 24.00s + = 0.754861698 + SCF energy in the final basis set = -384.5817819817 + Total energy in the final basis set = -384.5817819817 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3005 -19.2931 -19.2484 -10.3272 -10.3072 -10.2889 -10.2832 -1.2445 + -1.1268 -0.9825 -0.9081 -0.8284 -0.7354 -0.6895 -0.6404 -0.5927 + -0.5891 -0.5587 -0.5490 -0.5336 -0.5190 -0.4969 -0.4684 -0.4488 + -0.4322 -0.4096 -0.3907 -0.3689 -0.3643 -0.3028 + -- Virtual -- + 0.1025 0.1099 0.1249 0.1488 0.1514 0.1650 0.1792 0.1929 + 0.1964 0.2051 0.2080 0.2192 0.2429 0.2582 0.2773 0.2994 + 0.3077 0.3134 0.3318 0.3422 0.3825 0.3840 0.4159 0.4382 + 0.4415 0.4477 0.4636 0.4682 0.4772 0.4844 0.4996 0.5022 + 0.5095 0.5149 0.5264 0.5365 0.5423 0.5568 0.5661 0.5811 + 0.5956 0.6006 0.6165 0.6471 0.6528 0.6672 0.6723 0.6992 + 0.7171 0.7309 0.7536 0.7692 0.7793 0.8413 0.8514 0.8943 + 0.9038 0.9127 0.9275 0.9381 0.9658 0.9738 1.0372 1.0483 + 1.0895 1.0922 1.1599 1.1905 1.2002 1.2112 1.2366 1.2615 + 1.2767 1.2776 1.2917 1.3202 1.3723 1.4122 1.4381 1.4715 + 1.5303 1.5545 1.5623 1.5731 1.6183 1.6384 1.6559 1.6646 + 1.6798 1.6930 1.6969 1.7314 1.7440 1.7704 1.8052 1.8213 + 1.8512 1.8639 1.8846 1.8946 1.9216 1.9327 1.9353 1.9779 + 1.9880 1.9966 2.0285 2.0593 2.0732 2.0978 2.1233 2.1300 + 2.1677 2.1764 2.1942 2.2396 2.2538 2.3172 2.3253 2.3348 + 2.3444 2.3618 2.3753 2.3919 2.4118 2.4326 2.4694 2.4804 + 2.5108 2.5247 2.5367 2.5701 2.5776 2.6168 2.6312 2.6518 + 2.6695 2.6927 2.7033 2.7266 2.7471 2.7683 2.7721 2.7791 + 2.7857 2.8073 2.8205 2.8548 2.8585 2.9062 2.9292 2.9413 + 2.9504 2.9854 3.0149 3.0743 3.0866 3.1166 3.1254 3.1352 + 3.1742 3.1778 3.2053 3.2367 3.2377 3.2771 3.3065 3.3240 + 3.3307 3.3543 3.3692 3.3819 3.4105 3.4448 3.4827 3.4945 + 3.5343 3.5910 3.5953 3.6289 3.6483 3.6740 3.7235 3.7646 + 3.8206 3.8388 3.8714 3.9459 3.9620 3.9757 3.9926 4.0704 + 4.0863 4.1509 4.1755 4.2143 4.2655 4.2873 4.3427 4.4271 + 4.5433 4.5702 4.6204 4.6412 4.6716 4.7361 4.8092 4.8396 + 4.8502 4.8998 4.9172 4.9503 4.9665 5.0746 5.1732 5.3479 + 5.3971 5.4347 5.4968 5.5605 5.5782 5.5963 5.8353 5.8728 + 6.0044 6.0238 6.0560 6.2147 6.3071 6.3888 6.3985 6.4602 + 6.4688 6.4823 6.5372 6.5456 6.7777 6.8556 6.8733 6.8975 + 7.0621 7.1873 7.2350 7.2468 7.3958 8.3109 22.3488 22.4977 + 22.5812 22.6190 43.5157 43.8716 43.9046 + + Beta MOs + -- Occupied -- +-19.3005 -19.2909 -19.2483 -10.3272 -10.2965 -10.2894 -10.2830 -1.2417 + -1.1266 -0.9786 -0.9000 -0.8148 -0.7224 -0.6798 -0.6359 -0.5914 + -0.5833 -0.5549 -0.5443 -0.5276 -0.5162 -0.4895 -0.4606 -0.4449 + -0.4272 -0.4082 -0.3851 -0.3651 -0.3624 + -- Virtual -- + -0.0124 0.1026 0.1101 0.1288 0.1489 0.1522 0.1681 0.1829 + 0.1944 0.1972 0.2051 0.2083 0.2206 0.2440 0.2631 0.2805 + 0.3013 0.3102 0.3135 0.3384 0.3585 0.3841 0.3878 0.4203 + 0.4409 0.4431 0.4538 0.4661 0.4691 0.4781 0.4863 0.5013 + 0.5054 0.5158 0.5200 0.5290 0.5373 0.5463 0.5579 0.5681 + 0.5842 0.5977 0.6024 0.6174 0.6498 0.6543 0.6688 0.6734 + 0.7009 0.7194 0.7326 0.7565 0.7797 0.7842 0.8442 0.8542 + 0.8970 0.9053 0.9153 0.9325 0.9416 0.9727 0.9785 1.0398 + 1.0508 1.0939 1.0998 1.1683 1.1930 1.2044 1.2127 1.2425 + 1.2643 1.2780 1.2804 1.2951 1.3237 1.3750 1.4162 1.4397 + 1.4719 1.5339 1.5585 1.5755 1.6053 1.6253 1.6399 1.6581 + 1.6666 1.6840 1.6956 1.6981 1.7325 1.7461 1.7744 1.8065 + 1.8246 1.8529 1.8693 1.8872 1.8959 1.9247 1.9345 1.9379 + 1.9814 1.9900 1.9988 2.0314 2.0609 2.0747 2.1052 2.1262 + 2.1370 2.1737 2.1798 2.1966 2.2438 2.2578 2.3188 2.3271 + 2.3397 2.3478 2.3635 2.3798 2.4001 2.4152 2.4374 2.4718 + 2.4836 2.5136 2.5281 2.5382 2.5713 2.5817 2.6202 2.6324 + 2.6603 2.6749 2.6965 2.7130 2.7282 2.7485 2.7722 2.7737 + 2.7832 2.7890 2.8123 2.8231 2.8600 2.8638 2.9099 2.9378 + 2.9486 2.9555 2.9904 3.0171 3.0832 3.0921 3.1308 3.1395 + 3.1526 3.1788 3.1822 3.2146 3.2382 3.2571 3.2915 3.3226 + 3.3291 3.3410 3.3628 3.3774 3.3949 3.4148 3.4469 3.4891 + 3.5021 3.5392 3.5979 3.6054 3.6343 3.6532 3.6859 3.7361 + 3.7725 3.8228 3.8425 3.8777 3.9541 3.9655 3.9775 4.0011 + 4.0731 4.0943 4.1565 4.1818 4.2257 4.2672 4.2954 4.3474 + 4.4290 4.5529 4.5758 4.6225 4.6447 4.6738 4.7372 4.8168 + 4.8413 4.8571 4.9010 4.9185 4.9514 4.9677 5.0808 5.1763 + 5.3481 5.3992 5.4348 5.4997 5.5607 5.5803 5.5986 5.8355 + 5.8730 6.0045 6.0256 6.0577 6.2168 6.3132 6.3891 6.4017 + 6.4621 6.4707 6.4850 6.5404 6.5460 6.7779 6.8568 6.8736 + 6.9008 7.0623 7.1897 7.2351 7.2489 7.3984 8.3119 22.3656 + 22.4990 22.5812 22.6194 43.5164 43.8717 43.9061 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.331240 0.003212 + 2 O -0.314415 0.055186 + 3 H 0.330901 0.000026 + 4 H 0.313119 0.006479 + 5 C -0.438083 0.938925 + 6 C -0.131762 -0.060739 + 7 C -0.268828 0.017398 + 8 C 0.007515 -0.001066 + 9 O -0.475692 0.001937 + 10 H 0.165884 -0.020116 + 11 H 0.167514 -0.021517 + 12 H 0.114562 0.018992 + 13 H 0.127172 0.061645 + 14 H 0.132432 -0.000195 + 15 H 0.094706 -0.000701 + 16 H 0.096052 0.000013 + 17 H 0.101953 0.000494 + 18 H 0.308210 0.000027 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0152 Y 1.6080 Z 0.1109 + Tot 1.6119 + Quadrupole Moments (Debye-Ang) + XX -47.5166 XY -0.9543 YY -43.8083 + XZ -11.6319 YZ -2.1444 ZZ -42.3308 + Octopole Moments (Debye-Ang^2) + XXX -21.9301 XXY 5.7958 XYY -0.3640 + YYY -5.7043 XXZ 2.0509 XYZ 3.1852 + YYZ 0.4975 XZZ -7.2105 YZZ -2.9344 + ZZZ 3.4082 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1119.4053 XXXY 52.2928 XXYY -225.9091 + XYYY -1.5793 YYYY -319.3869 XXXZ -139.3106 + XXYZ -22.5403 XYYZ -5.6944 YYYZ -5.4910 + XXZZ -187.2808 XYZZ 5.1835 YYZZ -65.3099 + XZZZ -14.7828 YZZZ -10.5828 ZZZZ -122.4452 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0083490 0.0086573 0.0024900 0.0003049 -0.0009165 0.0034772 + 2 0.0164436 -0.0127304 0.0001335 -0.0003643 -0.0007428 0.0014091 + 3 -0.0172182 0.0194183 -0.0020719 0.0005820 -0.0003220 0.0013287 + 7 8 9 10 11 12 + 1 0.0005136 -0.0005691 0.0000670 -0.0010341 -0.0009167 -0.0002960 + 2 0.0006494 -0.0000870 0.0003917 -0.0006255 -0.0005444 -0.0006487 + 3 0.0002666 -0.0004042 0.0004434 -0.0003218 0.0003206 0.0000959 + 13 14 15 16 17 18 + 1 -0.0031042 -0.0005132 -0.0000950 0.0000619 0.0002839 -0.0000620 + 2 -0.0016510 -0.0012968 -0.0003055 -0.0001608 0.0000013 0.0001284 + 3 -0.0016693 -0.0007464 -0.0000546 0.0002293 0.0001738 -0.0000501 + Max gradient component = 1.942E-02 + RMS gradient = 4.910E-03 + Gradient time: CPU 101.92 s wall 6.41 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.582049 |G| = 0.006014 G.D1 = -0.006014 + IRC --- Point 2 E = -384.581782 |G| = 0.036083 G.D1 = 0.009950 + IRC --- Angle(G1/G2) = 106.01 Deg. Curvature = 0.1064 + IRC --- Minimum along SD direction = 0.056509 + IRC --- SD step rejected. Backing up to the estimated minimum. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3742513075 -1.1504813258 0.4720324526 + 2 O -2.7169484212 -0.2606933575 -0.5641719958 + 3 H -3.0685347355 -0.9871656544 1.1164446526 + 4 H -2.0893975541 0.4813425499 -0.4073200753 + 5 C -0.8153292871 1.7283244938 0.0423229815 + 6 C 0.2651661103 0.8183146139 0.4931799582 + 7 C 0.8301991175 -0.0915844809 -0.5949734832 + 8 C 2.0465174559 -0.8714672958 -0.1205571727 + 9 O 3.1139499619 -0.0376905924 0.2928643149 + 10 H -0.8044973029 2.1393890969 -0.9613706378 + 11 H -1.4456987179 2.2251968768 0.7705627215 + 12 H -0.0880327767 0.2040527270 1.3279470868 + 13 H 1.0842635604 1.4260358277 0.8982523425 + 14 H 0.0672791619 -0.8017649919 -0.9273322964 + 15 H 1.1055651492 0.5070363295 -1.4715942233 + 16 H 1.7867739199 -1.4719417469 0.7537577799 + 17 H 2.3756988211 -1.5634641143 -0.9044109947 + 18 H 3.4216020917 0.4591170556 -0.4669653677 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.21027083 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6467 shell pairs + There are 35195 function pairs ( 44329 Cartesian) + Smallest overlap matrix eigenvalue = 1.85E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5816848227 1.10e-04 + 2 -384.5821942926 2.09e-05 + 3 -384.5822189037 1.54e-05 + 4 -384.5822259801 4.31e-06 + 5 -384.5822267169 2.53e-06 + 6 -384.5822269408 4.85e-07 + 7 -384.5822269686 2.19e-07 + 8 -384.5822269741 8.56e-08 + 9 -384.5822269751 4.62e-08 + 10 -384.5822269753 2.33e-08 + 11 -384.5822269754 9.44e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 350.52s wall 22.00s + = 0.754900651 + SCF energy in the final basis set = -384.5822269754 + Total energy in the final basis set = -384.5822269754 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3017 -19.2941 -19.2485 -10.3273 -10.3076 -10.2896 -10.2833 -1.2328 + -1.1271 -0.9854 -0.9085 -0.8290 -0.7359 -0.6897 -0.6331 -0.5930 + -0.5874 -0.5579 -0.5494 -0.5339 -0.5155 -0.4970 -0.4688 -0.4493 + -0.4325 -0.4098 -0.3930 -0.3722 -0.3644 -0.3035 + -- Virtual -- + 0.1010 0.1083 0.1222 0.1472 0.1492 0.1607 0.1774 0.1926 + 0.1960 0.2043 0.2080 0.2191 0.2429 0.2584 0.2776 0.2992 + 0.3078 0.3129 0.3311 0.3418 0.3826 0.3842 0.4166 0.4380 + 0.4417 0.4478 0.4642 0.4683 0.4769 0.4838 0.4991 0.5017 + 0.5092 0.5148 0.5262 0.5363 0.5422 0.5571 0.5663 0.5812 + 0.5945 0.6002 0.6171 0.6458 0.6529 0.6682 0.6723 0.6988 + 0.7157 0.7322 0.7548 0.7693 0.7801 0.8423 0.8515 0.8936 + 0.9030 0.9142 0.9306 0.9385 0.9651 0.9749 1.0376 1.0487 + 1.0911 1.0936 1.1592 1.1890 1.2029 1.2111 1.2381 1.2603 + 1.2769 1.2774 1.2887 1.3167 1.3723 1.4140 1.4369 1.4717 + 1.5305 1.5548 1.5639 1.5765 1.6172 1.6380 1.6568 1.6647 + 1.6795 1.6928 1.6988 1.7309 1.7440 1.7734 1.8046 1.8207 + 1.8498 1.8629 1.8780 1.8810 1.9208 1.9314 1.9333 1.9782 + 1.9885 1.9975 2.0291 2.0599 2.0738 2.0973 2.1213 2.1303 + 2.1696 2.1754 2.1953 2.2387 2.2499 2.3147 2.3238 2.3359 + 2.3452 2.3578 2.3769 2.3943 2.4097 2.4314 2.4693 2.4809 + 2.5134 2.5253 2.5357 2.5703 2.5778 2.6165 2.6312 2.6498 + 2.6705 2.6945 2.7050 2.7258 2.7471 2.7604 2.7703 2.7773 + 2.7864 2.8101 2.8209 2.8538 2.8541 2.8980 2.9296 2.9364 + 2.9495 2.9843 3.0106 3.0741 3.0860 3.1188 3.1254 3.1373 + 3.1746 3.1793 3.2070 3.2365 3.2413 3.2809 3.3114 3.3259 + 3.3333 3.3549 3.3729 3.3825 3.4106 3.4449 3.4836 3.4955 + 3.5348 3.5908 3.5972 3.6297 3.6482 3.6765 3.7266 3.7657 + 3.8198 3.8379 3.8723 3.9454 3.9613 3.9759 3.9974 4.0702 + 4.0884 4.1522 4.1759 4.2098 4.2271 4.2864 4.3436 4.4270 + 4.5456 4.5705 4.6211 4.6437 4.6713 4.7360 4.8110 4.8432 + 4.8525 4.9036 4.9319 4.9504 4.9642 5.0773 5.1858 5.3480 + 5.3978 5.4348 5.4944 5.5501 5.5607 5.5786 5.8360 5.8737 + 5.9703 5.9951 6.0054 6.2035 6.3053 6.3890 6.3957 6.4387 + 6.4479 6.4674 6.5330 6.5457 6.7776 6.8437 6.8734 6.8838 + 7.0617 7.1367 7.2136 7.2351 7.3673 8.2193 22.3549 22.4992 + 22.5820 22.6184 43.5015 43.8714 43.8931 + + Beta MOs + -- Occupied -- +-19.3016 -19.2917 -19.2484 -10.3273 -10.2970 -10.2901 -10.2831 -1.2298 + -1.1269 -0.9812 -0.9004 -0.8155 -0.7230 -0.6801 -0.6282 -0.5918 + -0.5811 -0.5540 -0.5445 -0.5280 -0.5125 -0.4897 -0.4610 -0.4454 + -0.4275 -0.4084 -0.3873 -0.3685 -0.3625 + -- Virtual -- + -0.0132 0.1012 0.1086 0.1261 0.1482 0.1500 0.1633 0.1803 + 0.1942 0.1966 0.2043 0.2083 0.2206 0.2439 0.2635 0.2809 + 0.3012 0.3103 0.3133 0.3380 0.3574 0.3840 0.3881 0.4210 + 0.4408 0.4431 0.4544 0.4669 0.4699 0.4779 0.4859 0.5010 + 0.5051 0.5156 0.5198 0.5285 0.5372 0.5464 0.5581 0.5683 + 0.5844 0.5968 0.6020 0.6181 0.6485 0.6543 0.6696 0.6736 + 0.7004 0.7178 0.7340 0.7578 0.7800 0.7853 0.8452 0.8543 + 0.8963 0.9044 0.9170 0.9352 0.9421 0.9719 0.9796 1.0400 + 1.0512 1.0954 1.1018 1.1673 1.1915 1.2068 1.2126 1.2442 + 1.2633 1.2780 1.2807 1.2916 1.3205 1.3750 1.4178 1.4384 + 1.4721 1.5341 1.5588 1.5757 1.6101 1.6249 1.6394 1.6591 + 1.6666 1.6838 1.6956 1.6997 1.7320 1.7461 1.7773 1.8060 + 1.8239 1.8515 1.8681 1.8795 1.8831 1.9246 1.9330 1.9362 + 1.9819 1.9902 2.0000 2.0321 2.0616 2.0753 2.1046 2.1245 + 2.1375 2.1738 2.1800 2.1976 2.2426 2.2544 2.3167 2.3258 + 2.3407 2.3484 2.3597 2.3805 2.4035 2.4130 2.4360 2.4716 + 2.4844 2.5162 2.5290 2.5373 2.5715 2.5820 2.6198 2.6324 + 2.6573 2.6769 2.6974 2.7150 2.7275 2.7485 2.7658 2.7719 + 2.7813 2.7899 2.8142 2.8236 2.8566 2.8622 2.9022 2.9393 + 2.9441 2.9544 2.9886 3.0126 3.0828 3.0917 3.1304 3.1411 + 3.1552 3.1788 3.1838 3.2169 3.2381 3.2594 3.2929 3.3250 + 3.3339 3.3446 3.3636 3.3802 3.3972 3.4151 3.4470 3.4897 + 3.5031 3.5400 3.5974 3.6073 3.6346 3.6532 3.6876 3.7390 + 3.7745 3.8218 3.8415 3.8796 3.9542 3.9648 3.9775 4.0061 + 4.0731 4.0966 4.1583 4.1825 4.2176 4.2319 4.2948 4.3483 + 4.4290 4.5550 4.5762 4.6233 4.6472 4.6735 4.7371 4.8185 + 4.8474 4.8570 4.9049 4.9332 4.9515 4.9656 5.0836 5.1888 + 5.3482 5.4000 5.4350 5.4973 5.5527 5.5608 5.5812 5.8362 + 5.8739 5.9720 5.9969 6.0055 6.2056 6.3124 6.3893 6.3990 + 6.4409 6.4501 6.4703 6.5366 6.5460 6.7778 6.8450 6.8738 + 6.8873 7.0619 7.1394 7.2161 7.2352 7.3702 8.2204 22.3713 + 22.5006 22.5820 22.6189 43.5022 43.8715 43.8947 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.334548 0.002534 + 2 O -0.316644 0.061419 + 3 H 0.332426 0.000027 + 4 H 0.315308 0.006237 + 5 C -0.436984 0.931361 + 6 C -0.132884 -0.059234 + 7 C -0.268751 0.017034 + 8 C 0.007443 -0.001161 + 9 O -0.475518 0.001915 + 10 H 0.166106 -0.019797 + 11 H 0.168079 -0.021143 + 12 H 0.114974 0.018675 + 13 H 0.126874 0.062459 + 14 H 0.133076 -0.000140 + 15 H 0.094628 -0.000709 + 16 H 0.096163 0.000019 + 17 H 0.101990 0.000472 + 18 H 0.308260 0.000033 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0593 Y 1.6314 Z 0.1305 + Tot 1.6377 + Quadrupole Moments (Debye-Ang) + XX -47.6141 XY -0.9913 YY -43.7582 + XZ -11.6714 YZ -2.1127 ZZ -42.3472 + Octopole Moments (Debye-Ang^2) + XXX -21.3201 XXY 5.7865 XYY -0.2429 + YYY -5.4243 XXZ 2.0720 XYZ 3.0578 + YYZ 0.5023 XZZ -7.1503 YZZ -2.9204 + ZZZ 3.5227 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1117.3675 XXXY 53.2345 XXYY -225.5975 + XYYY -0.6446 YYYY -317.4688 XXXZ -139.0792 + XXYZ -22.0319 XYYZ -5.5795 YYYZ -5.0977 + XXZZ -187.0060 XYZZ 5.5673 YYZZ -65.0821 + XZZZ -14.8598 YZZZ -10.2067 ZZZZ -122.6973 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0025310 0.0037702 0.0012348 0.0016059 -0.0010559 0.0007713 + 2 0.0054226 -0.0026615 0.0006972 0.0008660 -0.0009713 0.0001118 + 3 -0.0056873 0.0062857 -0.0008889 0.0013579 -0.0001930 0.0003051 + 7 8 9 10 11 12 + 1 0.0001116 -0.0001717 -0.0001161 -0.0010166 -0.0008543 -0.0000051 + 2 -0.0000184 -0.0000679 0.0002598 -0.0008626 -0.0007691 -0.0006716 + 3 -0.0000109 -0.0000985 0.0002276 -0.0001415 0.0000854 0.0000536 + 13 14 15 16 17 18 + 1 -0.0019050 -0.0000016 -0.0000847 0.0000751 0.0002599 -0.0000867 + 2 -0.0001947 -0.0008376 -0.0002286 -0.0001243 -0.0000195 0.0000697 + 3 -0.0009993 -0.0005504 -0.0000198 0.0001050 0.0001428 0.0000263 + Max gradient component = 6.286E-03 + RMS gradient = 1.663E-03 + Gradient time: CPU 102.34 s wall 6.43 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.056509 + IRC --- Point 1 E = -384.582049 |G| = 0.006014 G.D1 = -0.006014 + IRC --- Point 2 E = -384.582227 |G| = 0.012222 G.D1 = -0.000258 + IRC --- Angle(G1/G2) = 88.79 Deg. Curvature = 0.1019 + IRC --- Minimum along SD direction = 0.059039 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.079068 + IRC --- chosen bisector length : B_len = 0.039534 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3692804361 -1.1589070920 0.4798715231 + 2 O -2.7189838990 -0.2503707912 -0.5739294930 + 3 H -3.0690285554 -0.9853320250 1.1171852379 + 4 H -2.0851961772 0.4843541994 -0.4042137626 + 5 C -0.8168441436 1.7267853143 0.0422638440 + 6 C 0.2620575159 0.8165037665 0.4919981582 + 7 C 0.8297521925 -0.0926270497 -0.5954088115 + 8 C 2.0469008051 -0.8715249847 -0.1202256060 + 9 O 3.1135308396 -0.0375597474 0.2928332443 + 10 H -0.8057797857 2.1379220647 -0.9612952074 + 11 H -1.4467099980 2.2238700249 0.7703175222 + 12 H -0.0876097257 0.2031354045 1.3279842729 + 13 H 1.0836594619 1.4280223486 0.8979869748 + 14 H 0.0680448530 -0.8021337281 -0.9277364626 + 15 H 1.1054769450 0.5068665156 -1.4715690865 + 16 H 1.7868881395 -1.4720437014 0.7537035452 + 17 H 2.3759921016 -1.5635225192 -0.9042780117 + 18 H 3.4214551134 0.4591180112 -0.4668198375 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 317.76430936 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6466 shell pairs + There are 35190 function pairs ( 44323 Cartesian) + Smallest overlap matrix eigenvalue = 1.85E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5817862974 9.29e-05 + 2 -384.5821255565 1.40e-05 + 3 -384.5821411903 6.46e-06 + 4 -384.5821425648 3.08e-06 + 5 -384.5821429235 1.10e-06 + 6 -384.5821429637 3.25e-07 + 7 -384.5821429723 1.23e-07 + 8 -384.5821429738 5.75e-08 + 9 -384.5821429742 3.12e-08 + 10 -384.5821429743 1.27e-08 + 11 -384.5821429743 5.83e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 344.21s wall 22.00s + = 0.754900039 + SCF energy in the final basis set = -384.5821429743 + Total energy in the final basis set = -384.5821429743 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3030 -19.2957 -19.2486 -10.3274 -10.3078 -10.2900 -10.2833 -1.2218 + -1.1274 -0.9894 -0.9088 -0.8293 -0.7361 -0.6897 -0.6261 -0.5932 + -0.5860 -0.5572 -0.5495 -0.5340 -0.5123 -0.4969 -0.4691 -0.4495 + -0.4327 -0.4098 -0.3957 -0.3754 -0.3645 -0.3039 + -- Virtual -- + 0.0969 0.1063 0.1190 0.1430 0.1488 0.1584 0.1764 0.1924 + 0.1959 0.2039 0.2081 0.2189 0.2426 0.2577 0.2773 0.2991 + 0.3076 0.3128 0.3310 0.3415 0.3826 0.3843 0.4168 0.4379 + 0.4417 0.4478 0.4641 0.4684 0.4766 0.4836 0.4990 0.5014 + 0.5090 0.5147 0.5261 0.5361 0.5424 0.5571 0.5665 0.5811 + 0.5941 0.6000 0.6173 0.6452 0.6528 0.6686 0.6723 0.6987 + 0.7145 0.7322 0.7544 0.7694 0.7799 0.8422 0.8515 0.8930 + 0.9028 0.9147 0.9317 0.9390 0.9646 0.9754 1.0378 1.0489 + 1.0917 1.0942 1.1589 1.1874 1.2039 1.2111 1.2380 1.2581 + 1.2760 1.2777 1.2856 1.3147 1.3725 1.4137 1.4351 1.4717 + 1.5308 1.5550 1.5636 1.5768 1.6167 1.6380 1.6572 1.6650 + 1.6794 1.6927 1.6999 1.7301 1.7437 1.7738 1.8040 1.8196 + 1.8487 1.8570 1.8635 1.8756 1.9180 1.9301 1.9328 1.9785 + 1.9886 1.9976 2.0293 2.0597 2.0740 2.0969 2.1188 2.1296 + 2.1697 2.1745 2.1956 2.2353 2.2462 2.3127 2.3217 2.3362 + 2.3436 2.3531 2.3746 2.3944 2.4078 2.4290 2.4688 2.4794 + 2.5130 2.5244 2.5348 2.5700 2.5779 2.6140 2.6305 2.6477 + 2.6707 2.6943 2.7042 2.7256 2.7460 2.7498 2.7695 2.7749 + 2.7863 2.8103 2.8210 2.8460 2.8524 2.8883 2.9281 2.9343 + 2.9490 2.9830 3.0062 3.0730 3.0855 3.1181 3.1250 3.1380 + 3.1741 3.1774 3.2066 3.2365 3.2414 3.2812 3.3123 3.3260 + 3.3346 3.3548 3.3730 3.3829 3.4108 3.4453 3.4835 3.4960 + 3.5346 3.5910 3.5977 3.6299 3.6483 3.6760 3.7269 3.7661 + 3.8176 3.8374 3.8711 3.9448 3.9609 3.9763 3.9969 4.0698 + 4.0882 4.1529 4.1749 4.1756 4.2151 4.2862 4.3437 4.4261 + 4.5450 4.5707 4.6218 4.6453 4.6719 4.7359 4.8117 4.8442 + 4.8600 4.9097 4.9427 4.9510 4.9700 5.0784 5.1979 5.3480 + 5.3945 5.4349 5.4911 5.5259 5.5581 5.5619 5.8368 5.8746 + 5.9121 5.9315 6.0058 6.1919 6.2992 6.3886 6.3916 6.4128 + 6.4270 6.4507 6.5277 6.5457 6.7775 6.8274 6.8698 6.8745 + 7.0615 7.0863 7.1770 7.2354 7.3376 8.1265 22.3566 22.5002 + 22.5824 22.6175 43.4832 43.8713 43.8738 + + Beta MOs + -- Occupied -- +-19.3030 -19.2934 -19.2485 -10.3274 -10.2971 -10.2905 -10.2831 -1.2188 + -1.1272 -0.9852 -0.9005 -0.8158 -0.7232 -0.6799 -0.6212 -0.5920 + -0.5795 -0.5533 -0.5447 -0.5281 -0.5093 -0.4895 -0.4613 -0.4456 + -0.4276 -0.4084 -0.3904 -0.3719 -0.3626 + -- Virtual -- + -0.0135 0.0975 0.1067 0.1224 0.1452 0.1490 0.1602 0.1789 + 0.1940 0.1963 0.2039 0.2084 0.2207 0.2437 0.2632 0.2806 + 0.3011 0.3101 0.3132 0.3379 0.3569 0.3841 0.3882 0.4211 + 0.4407 0.4430 0.4545 0.4669 0.4699 0.4776 0.4856 0.5008 + 0.5049 0.5154 0.5198 0.5284 0.5370 0.5465 0.5581 0.5684 + 0.5845 0.5963 0.6018 0.6183 0.6478 0.6542 0.6700 0.6737 + 0.7004 0.7166 0.7338 0.7574 0.7802 0.7853 0.8454 0.8541 + 0.8957 0.9041 0.9175 0.9361 0.9427 0.9712 0.9801 1.0402 + 1.0514 1.0960 1.1025 1.1671 1.1899 1.2075 1.2127 1.2439 + 1.2614 1.2779 1.2807 1.2878 1.3186 1.3752 1.4174 1.4366 + 1.4721 1.5343 1.5590 1.5757 1.6103 1.6243 1.6394 1.6595 + 1.6669 1.6837 1.6957 1.7007 1.7311 1.7459 1.7775 1.8055 + 1.8228 1.8503 1.8587 1.8684 1.8779 1.9226 1.9315 1.9356 + 1.9823 1.9901 2.0001 2.0322 2.0615 2.0755 2.1042 2.1221 + 2.1371 2.1728 2.1796 2.1978 2.2400 2.2500 2.3148 2.3238 + 2.3410 2.3467 2.3550 2.3779 2.4037 2.4112 2.4337 2.4710 + 2.4831 2.5158 2.5282 2.5364 2.5712 2.5822 2.6171 2.6317 + 2.6548 2.6774 2.6970 2.7137 2.7273 2.7485 2.7548 2.7713 + 2.7787 2.7898 2.8143 2.8237 2.8494 2.8600 2.8929 2.9388 + 2.9409 2.9540 2.9871 3.0080 3.0823 3.0908 3.1291 3.1417 + 3.1555 3.1778 3.1824 3.2164 3.2382 3.2594 3.2930 3.3259 + 3.3341 3.3457 3.3636 3.3803 3.3978 3.4152 3.4474 3.4894 + 3.5036 3.5398 3.5975 3.6079 3.6349 3.6533 3.6869 3.7392 + 3.7751 3.8193 3.8411 3.8785 3.9537 3.9644 3.9779 4.0058 + 4.0727 4.0964 4.1592 4.1762 4.1828 4.2260 4.2946 4.3485 + 4.4282 4.5543 4.5765 4.6240 4.6488 4.6741 4.7370 4.8192 + 4.8508 4.8620 4.9111 4.9438 4.9521 4.9715 5.0849 5.2008 + 5.3482 5.3966 5.4350 5.4932 5.5293 5.5598 5.5630 5.8369 + 5.8748 5.9136 5.9335 6.0058 6.1940 6.3063 6.3894 6.3942 + 6.4153 6.4289 6.4538 6.5313 6.5460 6.7777 6.8287 6.8725 + 6.8755 7.0616 7.0891 7.1795 7.2355 7.3408 8.1276 22.3729 + 22.5017 22.5824 22.6180 43.4839 43.8715 43.8753 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.337789 0.001383 + 2 O -0.318243 0.062549 + 3 H 0.333982 0.000045 + 4 H 0.317275 0.006829 + 5 C -0.436379 0.929413 + 6 C -0.133720 -0.059207 + 7 C -0.268415 0.017032 + 8 C 0.007612 -0.001201 + 9 O -0.475371 0.001933 + 10 H 0.166302 -0.019742 + 11 H 0.168286 -0.021053 + 12 H 0.115547 0.018688 + 13 H 0.126733 0.063641 + 14 H 0.133219 -0.000118 + 15 H 0.094543 -0.000716 + 16 H 0.096179 0.000020 + 17 H 0.101930 0.000467 + 18 H 0.308311 0.000036 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0759 Y 1.6450 Z 0.1349 + Tot 1.6522 + Quadrupole Moments (Debye-Ang) + XX -47.6508 XY -1.0204 YY -43.7644 + XZ -11.6768 YZ -2.1140 ZZ -42.3588 + Octopole Moments (Debye-Ang^2) + XXX -20.9994 XXY 5.8522 XYY -0.1604 + YYY -5.2644 XXZ 2.0898 XYZ 3.0459 + YYZ 0.5117 XZZ -7.1231 YZZ -2.8968 + ZZZ 3.5834 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1117.5296 XXXY 53.3043 XXYY -225.8281 + XYYY -0.6316 YYYY -317.6091 XXXZ -139.1813 + XXYZ -21.9149 XYYZ -5.6072 YYYZ -4.8246 + XXZZ -187.0227 XYZZ 5.6317 YYZZ -65.2053 + XZZZ -15.0416 YZZZ -9.9513 ZZZZ -123.2583 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0020875 -0.0001300 0.0005504 0.0018566 -0.0008623 -0.0021205 + 2 -0.0047203 0.0071715 0.0010115 0.0010677 -0.0011522 -0.0013367 + 3 0.0051065 -0.0054275 -0.0001719 0.0016770 0.0000596 -0.0007108 + 7 8 9 10 11 12 + 1 -0.0003723 0.0002243 -0.0002762 -0.0010206 -0.0007585 0.0002969 + 2 -0.0006582 -0.0000172 0.0001467 -0.0009193 -0.0008725 -0.0004525 + 3 -0.0001999 0.0002327 0.0000100 -0.0000935 -0.0000772 -0.0001610 + 13 14 15 16 17 18 + 1 -0.0001374 0.0004815 -0.0000291 0.0000636 0.0002526 -0.0001067 + 2 0.0011789 -0.0002385 -0.0001302 -0.0000537 -0.0000438 0.0000187 + 3 -0.0000967 -0.0002316 -0.0000948 -0.0000317 0.0000851 0.0001255 + Max gradient component = 7.172E-03 + RMS gradient = 1.708E-03 + Gradient time: CPU 102.12 s wall 6.42 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.582227 G.B = -0.008550 + IRC --- bisector search: b = 0.039534 E = -384.582143 G.B = 0.012312 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.583266262820748E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3722605735 -1.1538556757 0.4751718427 + 2 O -2.7177635891 -0.2565593773 -0.5680796772 + 3 H -3.0687325004 -0.9864313227 1.1167412421 + 4 H -2.0877149871 0.4825486549 -0.4060760596 + 5 C -0.8159359567 1.7277080834 0.0422992981 + 6 C 0.2639211808 0.8175894059 0.4927066711 + 7 C 0.8300201330 -0.0920020087 -0.5951478234 + 8 C 2.0466709795 -0.8714903991 -0.1204243869 + 9 O 3.1137821118 -0.0376381916 0.2928518718 + 10 H -0.8050109115 2.1388015800 -0.9613404295 + 11 H -1.4461037152 2.2246654993 0.7704645241 + 12 H -0.0878633533 0.2036853578 1.3279619791 + 13 H 1.0840216311 1.4268313894 0.8981460681 + 14 H 0.0675858058 -0.8019126633 -0.9274941569 + 15 H 1.1055298252 0.5069683225 -1.4715841565 + 16 H 1.7868196625 -1.4719825776 0.7537360600 + 17 H 2.3758162740 -1.5634875043 -0.9043577377 + 18 H 3.4215432298 0.4591174383 -0.4669070857 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.02999985 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6466 shell pairs + There are 35190 function pairs ( 44323 Cartesian) + Smallest overlap matrix eigenvalue = 1.85E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5821668741 5.48e-05 + 2 -384.5822866441 8.31e-06 + 3 -384.5822921706 3.71e-06 + 4 -384.5822926275 1.85e-06 + 5 -384.5822927543 6.15e-07 + 6 -384.5822927673 1.94e-07 + 7 -384.5822927702 7.17e-08 + 8 -384.5822927707 3.35e-08 + 9 -384.5822927708 1.77e-08 + 10 -384.5822927708 7.17e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 311.69s wall 19.00s + = 0.754899478 + SCF energy in the final basis set = -384.5822927708 + Total energy in the final basis set = -384.5822927708 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3022 -19.2947 -19.2486 -10.3273 -10.3077 -10.2897 -10.2833 -1.2283 + -1.1272 -0.9871 -0.9086 -0.8291 -0.7360 -0.6897 -0.6303 -0.5930 + -0.5868 -0.5576 -0.5494 -0.5339 -0.5141 -0.4970 -0.4689 -0.4494 + -0.4326 -0.4098 -0.3941 -0.3735 -0.3645 -0.3037 + -- Virtual -- + 0.0999 0.1075 0.1209 0.1455 0.1490 0.1595 0.1769 0.1925 + 0.1960 0.2041 0.2080 0.2190 0.2428 0.2581 0.2775 0.2992 + 0.3077 0.3129 0.3310 0.3417 0.3826 0.3843 0.4167 0.4380 + 0.4417 0.4478 0.4642 0.4684 0.4768 0.4837 0.4991 0.5016 + 0.5091 0.5148 0.5262 0.5362 0.5423 0.5571 0.5664 0.5812 + 0.5943 0.6001 0.6172 0.6456 0.6528 0.6684 0.6723 0.6988 + 0.7152 0.7322 0.7547 0.7693 0.7800 0.8423 0.8515 0.8933 + 0.9029 0.9144 0.9311 0.9386 0.9649 0.9751 1.0377 1.0488 + 1.0914 1.0938 1.1591 1.1883 1.2034 1.2111 1.2381 1.2594 + 1.2767 1.2775 1.2874 1.3158 1.3724 1.4139 1.4361 1.4717 + 1.5306 1.5549 1.5638 1.5766 1.6170 1.6380 1.6569 1.6648 + 1.6795 1.6928 1.6992 1.7306 1.7439 1.7736 1.8044 1.8203 + 1.8494 1.8623 1.8707 1.8788 1.9196 1.9308 1.9330 1.9783 + 1.9885 1.9975 2.0292 2.0598 2.0739 2.0971 2.1204 2.1300 + 2.1696 2.1750 2.1955 2.2374 2.2484 2.3139 2.3230 2.3360 + 2.3446 2.3557 2.3760 2.3943 2.4089 2.4304 2.4691 2.4803 + 2.5132 2.5249 2.5353 2.5702 2.5778 2.6156 2.6309 2.6490 + 2.6705 2.6944 2.7047 2.7257 2.7469 2.7558 2.7700 2.7764 + 2.7863 2.8102 2.8210 2.8508 2.8534 2.8939 2.9290 2.9352 + 2.9493 2.9838 3.0087 3.0736 3.0858 3.1185 3.1252 3.1376 + 3.1745 3.1784 3.2068 3.2365 3.2413 3.2810 3.3118 3.3259 + 3.3338 3.3548 3.3729 3.3826 3.4107 3.4450 3.4836 3.4957 + 3.5347 3.5909 3.5974 3.6298 3.6482 3.6763 3.7267 3.7659 + 3.8190 3.8377 3.8718 3.9452 3.9612 3.9761 3.9972 4.0700 + 4.0884 4.1525 4.1758 4.2005 4.2178 4.2863 4.3436 4.4266 + 4.5454 4.5706 4.6214 4.6444 4.6715 4.7360 4.8113 4.8438 + 4.8550 4.9058 4.9369 4.9506 4.9654 5.0777 5.1905 5.3480 + 5.3969 5.4348 5.4933 5.5395 5.5606 5.5708 5.8363 5.8741 + 5.9471 5.9695 6.0054 6.1988 6.3029 6.3890 6.3942 6.4286 + 6.4391 6.4607 6.5309 6.5457 6.7775 6.8376 6.8733 6.8787 + 7.0616 7.1161 7.1991 7.2352 7.3554 8.1814 22.3556 22.4996 + 22.5822 22.6180 43.4940 43.8714 43.8857 + + Beta MOs + -- Occupied -- +-19.3022 -19.2924 -19.2485 -10.3273 -10.2971 -10.2902 -10.2831 -1.2253 + -1.1270 -0.9828 -0.9004 -0.8156 -0.7231 -0.6800 -0.6254 -0.5919 + -0.5804 -0.5537 -0.5446 -0.5280 -0.5112 -0.4896 -0.4611 -0.4455 + -0.4276 -0.4084 -0.3886 -0.3699 -0.3626 + -- Virtual -- + -0.0133 0.1001 0.1078 0.1246 0.1472 0.1494 0.1618 0.1796 + 0.1941 0.1964 0.2042 0.2084 0.2207 0.2438 0.2633 0.2808 + 0.3012 0.3102 0.3132 0.3379 0.3572 0.3840 0.3881 0.4210 + 0.4407 0.4430 0.4544 0.4669 0.4699 0.4778 0.4858 0.5009 + 0.5050 0.5155 0.5198 0.5284 0.5371 0.5464 0.5581 0.5683 + 0.5844 0.5966 0.6019 0.6182 0.6482 0.6543 0.6698 0.6737 + 0.7004 0.7173 0.7339 0.7576 0.7801 0.7853 0.8453 0.8542 + 0.8961 0.9043 0.9172 0.9356 0.9423 0.9716 0.9798 1.0401 + 1.0513 1.0956 1.1021 1.1672 1.1909 1.2071 1.2126 1.2441 + 1.2625 1.2780 1.2807 1.2900 1.3196 1.3750 1.4177 1.4376 + 1.4721 1.5342 1.5589 1.5757 1.6102 1.6247 1.6394 1.6592 + 1.6667 1.6837 1.6957 1.7001 1.7317 1.7461 1.7774 1.8058 + 1.8235 1.8511 1.8671 1.8725 1.8810 1.9238 1.9323 1.9359 + 1.9820 1.9901 2.0000 2.0321 2.0615 2.0754 2.1045 2.1236 + 2.1373 2.1734 2.1798 2.1977 2.2416 2.2526 2.3160 2.3250 + 2.3408 2.3479 2.3576 2.3794 2.4036 2.4122 2.4351 2.4714 + 2.4839 2.5161 2.5287 2.5369 2.5714 2.5821 2.6188 2.6321 + 2.6563 2.6771 2.6973 2.7145 2.7274 2.7485 2.7613 2.7717 + 2.7803 2.7898 2.8142 2.8237 2.8539 2.8612 2.8983 2.9393 + 2.9424 2.9542 2.9880 3.0106 3.0826 3.0914 3.1299 3.1413 + 3.1553 3.1785 3.1831 3.2167 3.2382 3.2594 3.2929 3.3253 + 3.3340 3.3450 3.3636 3.3802 3.3975 3.4151 3.4472 3.4896 + 3.5033 3.5399 3.5974 3.6075 3.6347 3.6532 3.6873 3.7391 + 3.7748 3.8209 3.8414 3.8791 3.9540 3.9646 3.9777 4.0060 + 4.0730 4.0965 4.1586 4.1824 4.2036 4.2274 4.2947 4.3484 + 4.4286 4.5547 4.5763 4.6236 4.6479 4.6738 4.7371 4.8188 + 4.8492 4.8582 4.9072 4.9382 4.9517 4.9668 5.0841 5.1935 + 5.3482 5.3991 5.4350 5.4960 5.5424 5.5609 5.5734 5.8365 + 5.8743 5.9487 5.9714 6.0055 6.2010 6.3101 6.3894 6.3974 + 6.4309 6.4412 6.4637 6.5345 6.5460 6.7777 6.8388 6.8738 + 6.8820 7.0618 7.1188 7.2015 7.2353 7.3584 8.1825 22.3719 + 22.5010 22.5822 22.6185 43.4947 43.8715 43.8873 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.335859 0.002064 + 2 O -0.317296 0.061849 + 3 H 0.333064 0.000035 + 4 H 0.316098 0.006482 + 5 C -0.436730 0.930612 + 6 C -0.133235 -0.059241 + 7 C -0.268611 0.017040 + 8 C 0.007509 -0.001177 + 9 O -0.475459 0.001923 + 10 H 0.166184 -0.019776 + 11 H 0.168163 -0.021108 + 12 H 0.115213 0.018689 + 13 H 0.126817 0.062929 + 14 H 0.133133 -0.000132 + 15 H 0.094594 -0.000712 + 16 H 0.096170 0.000020 + 17 H 0.101966 0.000470 + 18 H 0.308281 0.000034 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0660 Y 1.6369 Z 0.1324 + Tot 1.6436 + Quadrupole Moments (Debye-Ang) + XX -47.6291 XY -1.0030 YY -43.7606 + XZ -11.6739 YZ -2.1134 ZZ -42.3516 + Octopole Moments (Debye-Ang^2) + XXX -21.1904 XXY 5.8128 XYY -0.2099 + YYY -5.3597 XXZ 2.0803 XYZ 3.0537 + YYZ 0.5063 XZZ -7.1399 YZZ -2.9111 + ZZZ 3.5475 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1117.4372 XXXY 53.2626 XXYY -225.6894 + XYYY -0.6404 YYYY -317.5228 XXXZ -139.1242 + XXYZ -21.9871 XYYZ -5.5913 YYYZ -4.9894 + XXZZ -187.0105 XYZZ 5.5936 YYZZ -65.1306 + XZZZ -14.9339 YZZZ -10.1055 ZZZZ -122.9196 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006301 0.0021594 0.0009740 0.0016902 -0.0009807 -0.0003924 + 2 0.0011893 0.0014625 0.0008168 0.0009386 -0.0010454 -0.0004725 + 3 -0.0011447 0.0013849 -0.0006046 0.0014784 -0.0000927 -0.0001047 + 7 8 9 10 11 12 + 1 -0.0000818 -0.0000131 -0.0001802 -0.0010177 -0.0008155 0.0001168 + 2 -0.0002736 -0.0000477 0.0002146 -0.0008848 -0.0008100 -0.0005833 + 3 -0.0000861 0.0000341 0.0001404 -0.0001218 0.0000204 -0.0000324 + 13 14 15 16 17 18 + 1 -0.0011906 0.0001915 -0.0000625 0.0000705 0.0002570 -0.0000947 + 2 0.0003593 -0.0005983 -0.0001893 -0.0000960 -0.0000293 0.0000493 + 3 -0.0006345 -0.0004231 -0.0000498 0.0000503 0.0001197 0.0000661 + Max gradient component = 2.159E-03 + RMS gradient = 7.275E-04 + Gradient time: CPU 102.18 s wall 6.42 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 10 E= -384.582293 |G|= 0.005346 S_lin= 0.7368 S_tot= 0.8365 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3629047510 -1.1715154052 0.4921692514 + 2 O -2.7498264368 -0.2782753721 -0.5886429563 + 3 H -3.0831951159 -0.9985599815 1.1257181634 + 4 H -2.1128120947 0.4686125524 -0.4280281426 + 5 C -0.8013735405 1.7432304482 0.0436758596 + 6 C 0.2697470654 0.8246058921 0.4942609541 + 7 C 0.8312340980 -0.0879393190 -0.5938697141 + 8 C 2.0468662352 -0.8707817824 -0.1209311961 + 9 O 3.1164578591 -0.0408240441 0.2907667008 + 10 H -0.7899000439 2.1519399262 -0.9595314194 + 11 H -1.4339948712 2.2366932728 0.7701619909 + 12 H -0.0895974333 0.2123465495 1.3284425095 + 13 H 1.1017005078 1.4214966708 0.9075672148 + 14 H 0.0647428247 -0.7930282395 -0.9212118949 + 15 H 1.1064579927 0.5097784670 -1.4708451968 + 16 H 1.7857729968 -1.4705568382 0.7529889999 + 17 H 2.3720000529 -1.5630525796 -0.9061352070 + 18 H 3.4229499016 0.4583857929 -0.4678878736 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 316.52315222 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000112 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6450 shell pairs + There are 35072 function pairs ( 44182 Cartesian) + Smallest overlap matrix eigenvalue = 1.86E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5808244497 1.54e-04 + 2 -384.5819171541 2.98e-05 + 3 -384.5819938227 1.80e-05 + 4 -384.5820048822 7.60e-06 + 5 -384.5820075496 4.00e-06 + 6 -384.5820081143 8.85e-07 + 7 -384.5820081876 2.97e-07 + 8 -384.5820081981 1.43e-07 + 9 -384.5820081999 6.13e-08 + 10 -384.5820082003 2.88e-08 + 11 -384.5820082004 1.22e-08 + 12 -384.5820082004 5.82e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 375.92s wall 24.00s + = 0.754850633 + SCF energy in the final basis set = -384.5820082004 + Total energy in the final basis set = -384.5820082004 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3052 -19.2984 -19.2487 -10.3272 -10.3077 -10.2899 -10.2831 -1.2127 + -1.1275 -0.9887 -0.9083 -0.8289 -0.7357 -0.6892 -0.6176 -0.5931 + -0.5847 -0.5570 -0.5494 -0.5340 -0.5100 -0.4963 -0.4691 -0.4490 + -0.4325 -0.4097 -0.3981 -0.3763 -0.3647 -0.3042 + -- Virtual -- + 0.0903 0.1053 0.1166 0.1404 0.1486 0.1564 0.1765 0.1923 + 0.1958 0.2045 0.2076 0.2184 0.2396 0.2536 0.2754 0.2986 + 0.3068 0.3130 0.3319 0.3412 0.3822 0.3837 0.4153 0.4374 + 0.4407 0.4472 0.4617 0.4664 0.4754 0.4838 0.4995 0.5016 + 0.5090 0.5140 0.5262 0.5360 0.5415 0.5560 0.5658 0.5793 + 0.5949 0.6001 0.6163 0.6459 0.6524 0.6673 0.6721 0.6995 + 0.7137 0.7290 0.7507 0.7681 0.7777 0.8396 0.8516 0.8933 + 0.9036 0.9135 0.9287 0.9390 0.9641 0.9743 1.0376 1.0483 + 1.0886 1.0929 1.1597 1.1854 1.2012 1.2099 1.2338 1.2527 + 1.2736 1.2775 1.2828 1.3135 1.3727 1.4087 1.4289 1.4710 + 1.5306 1.5537 1.5567 1.5704 1.6173 1.6386 1.6561 1.6653 + 1.6800 1.6929 1.7010 1.7315 1.7436 1.7714 1.8032 1.8194 + 1.8399 1.8494 1.8600 1.8711 1.9112 1.9294 1.9320 1.9776 + 1.9873 1.9971 2.0294 2.0562 2.0739 2.0967 2.1157 2.1287 + 2.1681 2.1725 2.1918 2.2259 2.2414 2.3126 2.3167 2.3334 + 2.3377 2.3449 2.3692 2.3885 2.4040 2.4236 2.4674 2.4738 + 2.5080 2.5228 2.5343 2.5698 2.5764 2.6099 2.6281 2.6436 + 2.6667 2.6874 2.6971 2.7221 2.7258 2.7470 2.7647 2.7739 + 2.7833 2.8046 2.8197 2.8338 2.8459 2.8766 2.9159 2.9336 + 2.9492 2.9812 3.0011 3.0700 3.0846 3.1118 3.1214 3.1326 + 3.1663 3.1741 3.2011 3.2318 3.2371 3.2733 3.3020 3.3232 + 3.3314 3.3537 3.3646 3.3821 3.4110 3.4465 3.4805 3.4946 + 3.5327 3.5923 3.5951 3.6288 3.6480 3.6682 3.7185 3.7621 + 3.8018 3.8376 3.8587 3.9440 3.9589 3.9761 3.9827 4.0689 + 4.0830 4.1348 4.1510 4.1737 4.2174 4.2861 4.3421 4.4241 + 4.5396 4.5712 4.6205 4.6441 4.6723 4.7356 4.8101 4.8473 + 4.8647 4.9148 4.9444 4.9516 4.9803 5.0747 5.1936 5.3480 + 5.3881 5.4346 5.4778 5.4987 5.5395 5.5613 5.8377 5.8621 + 5.8731 5.8763 6.0063 6.1478 6.2450 6.3812 6.3832 6.3903 + 6.4099 6.4369 6.5201 6.5454 6.7775 6.8063 6.8595 6.8742 + 7.0478 7.0617 7.1268 7.2358 7.3052 8.0625 22.3520 22.5003 + 22.5824 22.6147 43.4625 43.8533 43.8723 + + Beta MOs + -- Occupied -- +-19.3053 -19.2963 -19.2486 -10.3273 -10.2970 -10.2904 -10.2829 -1.2100 + -1.1274 -0.9850 -0.9001 -0.8153 -0.7229 -0.6793 -0.6133 -0.5919 + -0.5786 -0.5533 -0.5446 -0.5280 -0.5073 -0.4891 -0.4613 -0.4451 + -0.4273 -0.4082 -0.3937 -0.3732 -0.3626 + -- Virtual -- + -0.0140 0.0913 0.1058 0.1194 0.1431 0.1488 0.1577 0.1787 + 0.1939 0.1962 0.2045 0.2081 0.2204 0.2426 0.2596 0.2779 + 0.3004 0.3088 0.3131 0.3382 0.3575 0.3840 0.3875 0.4198 + 0.4402 0.4426 0.4533 0.4634 0.4667 0.4764 0.4857 0.5007 + 0.5051 0.5145 0.5200 0.5289 0.5369 0.5453 0.5570 0.5675 + 0.5828 0.5970 0.6019 0.6174 0.6485 0.6538 0.6688 0.6731 + 0.7013 0.7163 0.7304 0.7536 0.7787 0.7827 0.8432 0.8536 + 0.8964 0.9053 0.9156 0.9339 0.9424 0.9711 0.9788 1.0402 + 1.0508 1.0937 1.0999 1.1681 1.1878 1.2050 1.2115 1.2392 + 1.2564 1.2768 1.2794 1.2841 1.3173 1.3756 1.4127 1.4301 + 1.4714 1.5345 1.5585 1.5749 1.5978 1.6234 1.6401 1.6582 + 1.6672 1.6840 1.6958 1.7019 1.7326 1.7455 1.7751 1.8046 + 1.8223 1.8408 1.8509 1.8645 1.8745 1.9162 1.9307 1.9346 + 1.9817 1.9888 1.9993 2.0321 2.0586 2.0752 2.1044 2.1190 + 2.1357 2.1716 2.1773 2.1940 2.2316 2.2435 2.3143 2.3190 + 2.3381 2.3405 2.3472 2.3731 2.3973 2.4073 2.4287 2.4694 + 2.4774 2.5111 2.5259 2.5360 2.5710 2.5805 2.6128 2.6295 + 2.6507 2.6732 2.6916 2.7055 2.7229 2.7315 2.7481 2.7678 + 2.7763 2.7864 2.8096 2.8215 2.8385 2.8507 2.8807 2.9279 + 2.9380 2.9544 2.9856 3.0026 3.0812 3.0890 3.1248 3.1378 + 3.1501 3.1697 3.1797 3.2096 3.2381 3.2534 3.2902 3.3173 + 3.3277 3.3406 3.3621 3.3728 3.3939 3.4151 3.4486 3.4871 + 3.5021 3.5375 3.5989 3.6058 3.6347 3.6531 3.6804 3.7310 + 3.7691 3.8035 3.8416 3.8640 3.9516 3.9635 3.9778 3.9919 + 4.0713 4.0909 4.1362 4.1569 4.1800 4.2287 4.2945 4.3468 + 4.4263 4.5489 4.5768 4.6228 4.6475 4.6745 4.7367 4.8178 + 4.8542 4.8663 4.9160 4.9454 4.9527 4.9817 5.0812 5.1961 + 5.3482 5.3900 5.4347 5.4793 5.5021 5.5419 5.5615 5.8379 + 5.8634 5.8743 5.8770 6.0064 6.1498 6.2510 6.3839 6.3852 + 6.3908 6.4118 6.4397 6.5232 6.5457 6.7777 6.8075 6.8624 + 6.8745 7.0504 7.0618 7.1290 7.2359 7.3079 8.0635 22.3685 + 22.5017 22.5824 22.6152 43.4631 43.8547 43.8724 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.341268 0.000117 + 2 O -0.320834 0.056877 + 3 H 0.336560 0.000075 + 4 H 0.319346 0.007846 + 5 C -0.436741 0.935902 + 6 C -0.133436 -0.061320 + 7 C -0.267894 0.017545 + 8 C 0.008387 -0.001104 + 9 O -0.475354 0.002021 + 10 H 0.166770 -0.019995 + 11 H 0.168163 -0.021376 + 12 H 0.116000 0.019233 + 13 H 0.127248 0.064525 + 14 H 0.132486 -0.000181 + 15 H 0.094513 -0.000709 + 16 H 0.096030 0.000011 + 17 H 0.101663 0.000503 + 18 H 0.308362 0.000030 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0449 Y 1.6571 Z 0.1150 + Tot 1.6617 + Quadrupole Moments (Debye-Ang) + XX -47.5939 XY -1.0439 YY -43.8786 + XZ -11.6431 YZ -2.1852 ZZ -42.3688 + Octopole Moments (Debye-Ang^2) + XXX -21.2004 XXY 6.1412 XYY -0.1119 + YYY -5.1443 XXZ 2.2508 XYZ 3.2947 + YYZ 0.5618 XZZ -7.1343 YZZ -2.8031 + ZZZ 3.6089 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1123.5780 XXXY 51.1426 XXYY -227.4850 + XYYY -3.0782 YYYY -322.4025 XXXZ -140.6409 + XXYZ -22.7677 XYYZ -6.0181 YYYZ -4.9431 + XXZZ -187.7790 XYZZ 4.8674 YYZZ -66.1158 + XZZZ -15.6922 YZZZ -10.1334 ZZZZ -124.3772 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0147216 -0.0109829 -0.0086617 0.0075785 -0.0004952 -0.0027785 + 2 -0.0126257 0.0045699 0.0036302 0.0073267 0.0006581 -0.0010774 + 3 0.0046080 -0.0145839 0.0070809 0.0034668 -0.0000448 -0.0018321 + 7 8 9 10 11 12 + 1 -0.0004568 0.0006046 -0.0005087 -0.0009771 -0.0002089 0.0000535 + 2 -0.0010964 0.0000628 -0.0000639 -0.0011504 -0.0011288 -0.0006676 + 3 -0.0008375 0.0004188 -0.0000465 0.0006625 -0.0004325 0.0003953 + 13 14 15 16 17 18 + 1 0.0013989 0.0006924 -0.0001202 0.0000250 0.0001768 -0.0000613 + 2 0.0012234 0.0003533 -0.0002313 0.0000414 0.0000833 0.0000924 + 3 0.0006698 0.0001893 0.0001588 -0.0000996 0.0001160 0.0001106 + Max gradient component = 1.472E-02 + RMS gradient = 4.385E-03 + Gradient time: CPU 101.25 s wall 6.36 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.582293 |G| = 0.005346 G.D1 = -0.005346 + IRC --- Point 2 E = -384.582008 |G| = 0.032225 G.D1 = 0.008973 + IRC --- Angle(G1/G2) = 106.17 Deg. Curvature = 0.0955 + IRC --- Minimum along SD direction = 0.056000 + IRC --- SD step rejected. Backing up to the estimated minimum. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3687677078 -1.1604486892 0.4815175880 + 2 O -2.7297338058 -0.2646667408 -0.5757566904 + 3 H -3.0741319160 -0.9909593882 1.1200926504 + 4 H -2.0970846419 0.4773458056 -0.4142715634 + 5 C -0.8104992819 1.7335031416 0.0428132181 + 6 C 0.2660961935 0.8202089131 0.4932869410 + 7 C 0.8304733499 -0.0904852602 -0.5946706591 + 8 C 2.0467438755 -0.8712258469 -0.1206135971 + 9 O 3.1147810647 -0.0388275852 0.2920734023 + 10 H -0.7993694800 2.1437065982 -0.9606650608 + 11 H -1.4415830473 2.2291559006 0.7703515776 + 12 H -0.0885107479 0.2069188928 1.3281413784 + 13 H 1.0906217930 1.4248397467 0.9016633217 + 14 H 0.0665244185 -0.7985957877 -0.9251487621 + 15 H 1.1058763436 0.5080174507 -1.4713082762 + 16 H 1.7864289045 -1.4714502977 0.7534571556 + 17 H 2.3743915411 -1.5633251313 -0.9050213311 + 18 H 3.4220683911 0.4588442887 -0.4672732492 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 317.46493883 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6460 shell pairs + There are 35148 function pairs ( 44274 Cartesian) + Smallest overlap matrix eigenvalue = 1.85E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5819796229 9.50e-05 + 2 -384.5824045008 1.82e-05 + 3 -384.5824339640 1.06e-05 + 4 -384.5824377530 4.90e-06 + 5 -384.5824387833 2.21e-06 + 6 -384.5824389596 5.30e-07 + 7 -384.5824389853 1.75e-07 + 8 -384.5824389892 8.68e-08 + 9 -384.5824389899 3.56e-08 + 10 -384.5824389900 1.63e-08 + 11 -384.5824389900 6.49e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 347.27s wall 22.00s + = 0.754877895 + SCF energy in the final basis set = -384.5824389900 + Total energy in the final basis set = -384.5824389900 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3033 -19.2961 -19.2486 -10.3273 -10.3077 -10.2898 -10.2832 -1.2224 + -1.1274 -0.9876 -0.9085 -0.8290 -0.7359 -0.6895 -0.6255 -0.5931 + -0.5860 -0.5574 -0.5494 -0.5340 -0.5126 -0.4967 -0.4690 -0.4493 + -0.4326 -0.4097 -0.3956 -0.3745 -0.3645 -0.3039 + -- Virtual -- + 0.0973 0.1065 0.1192 0.1434 0.1488 0.1581 0.1766 0.1925 + 0.1959 0.2043 0.2079 0.2188 0.2418 0.2563 0.2765 0.2990 + 0.3073 0.3129 0.3313 0.3415 0.3825 0.3840 0.4162 0.4379 + 0.4413 0.4475 0.4632 0.4677 0.4762 0.4838 0.4992 0.5016 + 0.5091 0.5145 0.5262 0.5361 0.5420 0.5567 0.5662 0.5804 + 0.5945 0.6001 0.6169 0.6457 0.6527 0.6680 0.6722 0.6991 + 0.7147 0.7310 0.7532 0.7689 0.7791 0.8414 0.8516 0.8933 + 0.9032 0.9140 0.9302 0.9387 0.9646 0.9748 1.0376 1.0486 + 1.0903 1.0935 1.1593 1.1873 1.2026 1.2107 1.2365 1.2566 + 1.2759 1.2774 1.2853 1.3148 1.3725 1.4120 1.4334 1.4715 + 1.5306 1.5546 1.5617 1.5732 1.6171 1.6382 1.6566 1.6650 + 1.6796 1.6929 1.6999 1.7311 1.7437 1.7728 1.8040 1.8199 + 1.8494 1.8585 1.8633 1.8754 1.9165 1.9301 1.9326 1.9784 + 1.9880 1.9971 2.0291 2.0585 2.0739 2.0971 2.1187 2.1293 + 2.1693 2.1742 2.1940 2.2332 2.2455 2.3135 2.3212 2.3352 + 2.3424 2.3512 2.3736 2.3916 2.4072 2.4276 2.4686 2.4773 + 2.5111 2.5240 2.5349 2.5701 2.5774 2.6133 2.6301 2.6471 + 2.6692 2.6919 2.7019 2.7243 2.7436 2.7481 2.7691 2.7746 + 2.7853 2.8079 2.8206 2.8443 2.8512 2.8862 2.9238 2.9343 + 2.9492 2.9829 3.0058 3.0723 3.0854 3.1158 3.1238 3.1362 + 3.1726 3.1751 3.2048 3.2367 3.2381 3.2782 3.3080 3.3244 + 3.3326 3.3543 3.3692 3.3823 3.4107 3.4455 3.4824 3.4952 + 3.5339 3.5914 3.5965 3.6295 3.6481 3.6734 3.7235 3.7642 + 3.8129 3.8377 3.8666 3.9448 3.9606 3.9761 3.9914 4.0696 + 4.0864 4.1517 4.1749 4.1780 4.2164 4.2862 4.3431 4.4257 + 4.5432 4.5707 4.6211 4.6442 4.6718 4.7358 4.8108 4.8452 + 4.8580 4.9087 4.9406 4.9509 4.9693 5.0766 5.1913 5.3480 + 5.3940 5.4347 5.4878 5.5231 5.5582 5.5618 5.8369 5.8746 + 5.9151 5.9334 6.0057 6.1800 6.2813 6.3883 6.3911 6.4129 + 6.4272 6.4521 6.5269 6.5456 6.7775 6.8267 6.8705 6.8745 + 7.0616 7.0897 7.1724 7.2355 7.3372 8.1361 22.3543 22.4999 + 22.5823 22.6167 43.4820 43.8715 43.8745 + + Beta MOs + -- Occupied -- +-19.3033 -19.2939 -19.2485 -10.3273 -10.2971 -10.2903 -10.2830 -1.2195 + -1.1272 -0.9836 -0.9003 -0.8155 -0.7230 -0.6797 -0.6208 -0.5919 + -0.5797 -0.5536 -0.5446 -0.5280 -0.5097 -0.4894 -0.4612 -0.4454 + -0.4275 -0.4083 -0.3906 -0.3711 -0.3626 + -- Virtual -- + -0.0136 0.0978 0.1069 0.1227 0.1456 0.1491 0.1599 0.1791 + 0.1940 0.1963 0.2043 0.2083 0.2206 0.2434 0.2620 0.2796 + 0.3008 0.3096 0.3132 0.3380 0.3573 0.3840 0.3879 0.4206 + 0.4406 0.4429 0.4541 0.4657 0.4685 0.4771 0.4857 0.5009 + 0.5051 0.5152 0.5199 0.5286 0.5371 0.5460 0.5577 0.5680 + 0.5838 0.5967 0.6019 0.6179 0.6483 0.6541 0.6695 0.6734 + 0.7007 0.7170 0.7326 0.7562 0.7796 0.7842 0.8446 0.8540 + 0.8961 0.9047 0.9166 0.9350 0.9423 0.9714 0.9794 1.0401 + 1.0511 1.0949 1.1012 1.1676 1.1897 1.2064 1.2122 1.2423 + 1.2600 1.2780 1.2802 1.2874 1.3185 1.3753 1.4159 1.4347 + 1.4718 1.5343 1.5587 1.5753 1.6056 1.6239 1.6397 1.6588 + 1.6669 1.6838 1.6958 1.7008 1.7322 1.7458 1.7766 1.8055 + 1.8231 1.8509 1.8601 1.8679 1.8779 1.9210 1.9314 1.9354 + 1.9822 1.9896 1.9995 2.0320 2.0605 2.0753 2.1046 2.1219 + 2.1366 2.1728 2.1791 2.1962 2.2382 2.2488 2.3155 2.3233 + 2.3399 2.3458 2.3530 2.3772 2.4008 2.4105 2.4325 2.4708 + 2.4810 2.5140 2.5275 2.5365 2.5712 2.5816 2.6163 2.6313 + 2.6544 2.6757 2.6951 2.7114 2.7256 2.7481 2.7507 2.7712 + 2.7779 2.7887 2.8125 2.8229 2.8483 2.8575 2.8905 2.9362 + 2.9388 2.9543 2.9872 3.0075 3.0821 3.0905 3.1281 3.1405 + 3.1532 3.1760 3.1806 3.2142 3.2382 3.2573 3.2920 3.3248 + 3.3294 3.3429 3.3629 3.3771 3.3956 3.4150 3.4477 3.4886 + 3.5027 3.5390 3.5980 3.6068 3.6348 3.6532 3.6849 3.7361 + 3.7723 3.8146 3.8414 3.8731 3.9532 3.9643 3.9777 4.0006 + 4.0723 4.0945 4.1577 4.1786 4.1825 4.2273 4.2946 4.3478 + 4.4278 4.5526 4.5764 4.6233 4.6477 4.6740 4.7369 4.8184 + 4.8513 4.8605 4.9100 4.9417 4.9520 4.9707 5.0830 5.1941 + 5.3482 5.3961 5.4349 5.4901 5.5261 5.5598 5.5629 5.8370 + 5.8748 5.9166 5.9352 6.0058 6.1821 6.2880 6.3892 6.3935 + 6.4151 6.4292 6.4550 6.5303 6.5459 6.7777 6.8280 6.8728 + 6.8757 7.0618 7.0923 7.1748 7.2356 7.3402 8.1372 22.3707 + 22.5013 22.5823 22.6172 43.4827 43.8717 43.8760 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.338005 0.001290 + 2 O -0.318618 0.059928 + 3 H 0.334431 0.000049 + 4 H 0.317283 0.007016 + 5 C -0.436875 0.932559 + 6 C -0.132968 -0.059735 + 7 C -0.268446 0.017152 + 8 C 0.007843 -0.001144 + 9 O -0.475423 0.001959 + 10 H 0.166441 -0.019850 + 11 H 0.168195 -0.021206 + 12 H 0.115396 0.018779 + 13 H 0.126986 0.063528 + 14 H 0.132920 -0.000144 + 15 H 0.094559 -0.000711 + 16 H 0.096118 0.000015 + 17 H 0.101852 0.000483 + 18 H 0.308311 0.000033 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0584 Y 1.6451 Z 0.1259 + Tot 1.6509 + Quadrupole Moments (Debye-Ang) + XX -47.6172 XY -1.0186 YY -43.8029 + XZ -11.6628 YZ -2.1402 ZZ -42.3583 + Octopole Moments (Debye-Ang^2) + XXX -21.1902 XXY 5.9347 XYY -0.1756 + YYY -5.2772 XXZ 2.1464 XYZ 3.1440 + YYZ 0.5272 XZZ -7.1368 YZZ -2.8703 + ZZZ 3.5712 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1119.7300 XXXY 52.4804 XXYY -226.3490 + XYYY -1.5460 YYYY -319.3229 XXXZ -139.6961 + XXYZ -22.2785 XYYZ -5.7484 YYYZ -4.9702 + XXZZ -187.2972 XYZZ 5.3234 YYZZ -65.4936 + XZZZ -15.2151 YZZZ -10.1153 ZZZZ -123.4559 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0050980 -0.0028485 -0.0026410 0.0040220 -0.0007906 -0.0012871 + 2 -0.0043064 0.0028428 0.0018797 0.0034230 -0.0004015 -0.0007057 + 3 0.0011452 -0.0048607 0.0023637 0.0022596 -0.0000706 -0.0007483 + 7 8 9 10 11 12 + 1 -0.0002230 0.0002177 -0.0003030 -0.0010004 -0.0005856 0.0000874 + 2 -0.0005798 -0.0000069 0.0001097 -0.0009825 -0.0009261 -0.0006157 + 3 -0.0003663 0.0001774 0.0000687 0.0001718 -0.0001488 0.0001253 + 13 14 15 16 17 18 + 1 -0.0002353 0.0003762 -0.0000848 0.0000536 0.0002268 -0.0000824 + 2 0.0006827 -0.0002417 -0.0002054 -0.0000447 0.0000135 0.0000651 + 3 -0.0001504 -0.0001921 0.0000282 -0.0000056 0.0001191 0.0000836 + Max gradient component = 5.098E-03 + RMS gradient = 1.630E-03 + Gradient time: CPU 101.94 s wall 6.41 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.056000 + IRC --- Point 1 E = -384.582293 |G| = 0.005346 G.D1 = -0.005346 + IRC --- Point 2 E = -384.582439 |G| = 0.011980 G.D1 = 0.000103 + IRC --- Angle(G1/G2) = 90.49 Deg. Curvature = 0.0973 + IRC --- Minimum along SD direction = 0.054940 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.079537 + IRC --- chosen bisector length : B_len = 0.039598 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3767850915 -1.1518628215 0.4769478938 + 2 O -2.7202662814 -0.2641314268 -0.5659484594 + 3 H -3.0681912621 -0.9910199270 1.1155130581 + 4 H -2.0973731133 0.4757204858 -0.4129741587 + 5 C -0.8122323847 1.7311124839 0.0426443483 + 6 C 0.2665984932 0.8197739125 0.4939196314 + 7 C 0.8305223332 -0.0905263236 -0.5944571077 + 8 C 2.0464395120 -0.8713490943 -0.1207379107 + 9 O 3.1146569193 -0.0383705280 0.2923763147 + 10 H -0.8009460657 2.1424746159 -0.9612128409 + 11 H -1.4431125288 2.2280608202 0.7705910576 + 12 H -0.0882961058 0.2060672988 1.3278977182 + 13 H 1.0876255805 1.4249905162 0.9000974002 + 14 H 0.0665895705 -0.7999494543 -0.9260798114 + 15 H 1.1058082949 0.5077481342 -1.4714803795 + 16 H 1.7865573971 -1.4716601986 0.7536028641 + 17 H 2.3748215207 -1.5634226252 -0.9048376203 + 18 H 3.4219084586 0.4589001427 -0.4671939540 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.04439592 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6463 shell pairs + There are 35181 function pairs ( 44313 Cartesian) + Smallest overlap matrix eigenvalue = 1.85E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5820446402 8.50e-05 + 2 -384.5823195985 1.92e-05 + 3 -384.5823341969 1.43e-05 + 4 -384.5823399973 2.48e-06 + 5 -384.5823403614 1.32e-06 + 6 -384.5823404158 5.19e-07 + 7 -384.5823404271 1.02e-07 + 8 -384.5823404282 5.09e-08 + 9 -384.5823404284 2.44e-08 + 10 -384.5823404285 1.12e-08 + 11 -384.5823404285 5.11e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 341.56s wall 21.00s + = 0.754856577 + SCF energy in the final basis set = -384.5823404285 + Total energy in the final basis set = -384.5823404285 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3016 -19.2946 -19.2485 -10.3272 -10.3074 -10.2894 -10.2833 -1.2324 + -1.1271 -0.9885 -0.9084 -0.8288 -0.7357 -0.6895 -0.6339 -0.5929 + -0.5874 -0.5579 -0.5493 -0.5337 -0.5153 -0.4969 -0.4687 -0.4491 + -0.4325 -0.4097 -0.3940 -0.3731 -0.3644 -0.3035 + -- Virtual -- + 0.1010 0.1081 0.1217 0.1465 0.1492 0.1607 0.1773 0.1926 + 0.1961 0.2045 0.2080 0.2190 0.2428 0.2582 0.2773 0.2994 + 0.3076 0.3131 0.3314 0.3418 0.3826 0.3842 0.4166 0.4381 + 0.4419 0.4477 0.4642 0.4690 0.4775 0.4840 0.4993 0.5019 + 0.5093 0.5153 0.5264 0.5363 0.5427 0.5574 0.5665 0.5815 + 0.5947 0.6003 0.6172 0.6462 0.6528 0.6683 0.6723 0.6989 + 0.7158 0.7316 0.7542 0.7693 0.7799 0.8422 0.8510 0.8935 + 0.9032 0.9139 0.9300 0.9382 0.9652 0.9747 1.0375 1.0488 + 1.0908 1.0933 1.1594 1.1889 1.2025 1.2113 1.2377 1.2601 + 1.2771 1.2774 1.2885 1.3167 1.3725 1.4141 1.4366 1.4717 + 1.5306 1.5548 1.5633 1.5753 1.6175 1.6381 1.6567 1.6648 + 1.6797 1.6927 1.6974 1.7298 1.7438 1.7716 1.8045 1.8203 + 1.8502 1.8628 1.8756 1.8811 1.9193 1.9314 1.9332 1.9778 + 1.9883 1.9970 2.0285 2.0599 2.0736 2.0970 2.1215 2.1294 + 2.1685 2.1759 2.1956 2.2379 2.2512 2.3149 2.3239 2.3358 + 2.3444 2.3572 2.3742 2.3926 2.4101 2.4309 2.4693 2.4801 + 2.5118 2.5239 2.5356 2.5697 2.5780 2.6155 2.6308 2.6513 + 2.6705 2.6950 2.7046 2.7285 2.7471 2.7596 2.7712 2.7779 + 2.7862 2.8090 2.8209 2.8525 2.8544 2.8982 2.9295 2.9363 + 2.9497 2.9841 3.0098 3.0739 3.0862 3.1180 3.1251 3.1370 + 3.1744 3.1778 3.2064 3.2365 3.2399 3.2797 3.3101 3.3253 + 3.3327 3.3546 3.3716 3.3826 3.4107 3.4450 3.4833 3.4955 + 3.5346 3.5910 3.5966 3.6295 3.6482 3.6757 3.7260 3.7657 + 3.8241 3.8381 3.8731 3.9456 3.9616 3.9761 3.9960 4.0703 + 4.0875 4.1520 4.1758 4.2083 4.2231 4.2864 4.3434 4.4267 + 4.5445 4.5706 4.6212 4.6434 4.6718 4.7361 4.8105 4.8438 + 4.8530 4.9047 4.9335 4.9506 4.9650 5.0769 5.1902 5.3480 + 5.3983 5.4348 5.4983 5.5488 5.5608 5.5756 5.8361 5.8737 + 5.9663 5.9888 6.0053 6.2153 6.3136 6.3894 6.3971 6.4357 + 6.4448 6.4646 6.5324 6.5457 6.7776 6.8431 6.8734 6.8831 + 7.0618 7.1315 7.2157 7.2353 7.3660 8.2037 22.3528 22.4990 + 22.5819 22.6182 43.4954 43.8715 43.8871 + + Beta MOs + -- Occupied -- +-19.3016 -19.2923 -19.2484 -10.3273 -10.2967 -10.2899 -10.2831 -1.2295 + -1.1269 -0.9844 -0.9002 -0.8153 -0.7228 -0.6798 -0.6292 -0.5917 + -0.5812 -0.5542 -0.5445 -0.5278 -0.5124 -0.4895 -0.4609 -0.4452 + -0.4274 -0.4083 -0.3886 -0.3696 -0.3625 + -- Virtual -- + -0.0127 0.1012 0.1084 0.1255 0.1478 0.1497 0.1631 0.1801 + 0.1942 0.1966 0.2045 0.2083 0.2206 0.2439 0.2633 0.2806 + 0.3014 0.3102 0.3134 0.3382 0.3575 0.3841 0.3880 0.4209 + 0.4409 0.4432 0.4542 0.4671 0.4703 0.4784 0.4860 0.5011 + 0.5052 0.5161 0.5201 0.5288 0.5372 0.5469 0.5584 0.5684 + 0.5848 0.5969 0.6021 0.6182 0.6487 0.6543 0.6698 0.6735 + 0.7005 0.7179 0.7333 0.7571 0.7800 0.7851 0.8451 0.8538 + 0.8963 0.9046 0.9166 0.9347 0.9417 0.9720 0.9794 1.0399 + 1.0512 1.0951 1.1014 1.1676 1.1914 1.2064 1.2128 1.2437 + 1.2630 1.2782 1.2806 1.2914 1.3204 1.3751 1.4179 1.4381 + 1.4720 1.5342 1.5588 1.5757 1.6085 1.6250 1.6396 1.6590 + 1.6667 1.6839 1.6955 1.6984 1.7309 1.7460 1.7754 1.8060 + 1.8235 1.8519 1.8680 1.8774 1.8829 1.9234 1.9328 1.9361 + 1.9813 1.9901 1.9994 2.0314 2.0615 2.0750 2.1045 2.1248 + 2.1370 2.1730 2.1797 2.1978 2.2426 2.2549 2.3168 2.3259 + 2.3407 2.3476 2.3590 2.3780 2.4017 2.4132 2.4357 2.4715 + 2.4836 2.5145 2.5277 2.5372 2.5709 2.5822 2.6187 2.6320 + 2.6592 2.6766 2.6981 2.7142 2.7307 2.7486 2.7642 2.7727 + 2.7819 2.7897 2.8134 2.8235 2.8566 2.8611 2.9022 2.9390 + 2.9437 2.9549 2.9886 3.0117 3.0828 3.0918 3.1303 3.1410 + 3.1545 3.1785 3.1824 3.2161 3.2381 3.2585 3.2924 3.3248 + 3.3323 3.3435 3.3632 3.3792 3.3968 3.4151 3.4471 3.4895 + 3.5031 3.5397 3.5977 3.6067 3.6346 3.6532 3.6870 3.7385 + 3.7744 3.8261 3.8418 3.8800 3.9542 3.9651 3.9778 4.0045 + 4.0732 4.0956 4.1580 4.1822 4.2141 4.2300 4.2949 4.3481 + 4.4287 4.5539 4.5763 4.6234 4.6469 4.6740 4.7371 4.8181 + 4.8481 4.8573 4.9060 4.9347 4.9517 4.9663 5.0833 5.1931 + 5.3482 5.4003 5.4350 5.5010 5.5513 5.5609 5.5780 5.8363 + 5.8739 5.9679 5.9906 6.0054 6.2176 6.3200 6.3897 6.4002 + 6.4378 6.4468 6.4674 6.5358 6.5460 6.7778 6.8443 6.8738 + 6.8863 7.0620 7.1340 7.2179 7.2354 7.3688 8.2047 22.3693 + 22.5004 22.5819 22.6187 43.4961 43.8716 43.8886 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.334183 0.002147 + 2 O -0.315610 0.057903 + 3 H 0.331903 0.000039 + 4 H 0.315020 0.006999 + 5 C -0.437389 0.934792 + 6 C -0.132414 -0.059622 + 7 C -0.268707 0.017128 + 8 C 0.007610 -0.001132 + 9 O -0.475524 0.001929 + 10 H 0.165961 -0.019922 + 11 H 0.167834 -0.021279 + 12 H 0.114934 0.018684 + 13 H 0.126869 0.062666 + 14 H 0.132799 -0.000149 + 15 H 0.094618 -0.000708 + 16 H 0.096108 0.000016 + 17 H 0.101930 0.000478 + 18 H 0.308241 0.000032 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0447 Y 1.6238 Z 0.1211 + Tot 1.6289 + Quadrupole Moments (Debye-Ang) + XX -47.5856 XY -0.9802 YY -43.7781 + XZ -11.6458 YZ -2.1280 ZZ -42.3405 + Octopole Moments (Debye-Ang^2) + XXX -21.4667 XXY 5.7953 XYY -0.2687 + YYY -5.5104 XXZ 2.0240 XYZ 3.1081 + YYZ 0.5019 XZZ -7.1725 YZZ -2.9297 + ZZZ 3.4743 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1118.3104 XXXY 52.9847 XXYY -225.7887 + XYYY -0.9270 YYYY -318.2640 XXXZ -139.0029 + XXYZ -22.1793 XYYZ -5.6280 YYYZ -5.0997 + XXZZ -187.1218 XYZZ 5.4727 YYZZ -65.2217 + XZZZ -14.8162 YZZZ -10.2088 ZZZZ -122.8713 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0073743 0.0060618 0.0062227 -0.0009746 -0.0009854 0.0004767 + 2 0.0049540 0.0017621 -0.0008006 -0.0017290 -0.0012769 -0.0000268 + 3 0.0005946 0.0049941 -0.0049379 0.0003566 -0.0001224 0.0003890 + 7 8 9 10 11 12 + 1 0.0001507 -0.0001888 -0.0000764 -0.0009898 -0.0008449 0.0000445 + 2 -0.0000114 -0.0000844 0.0003239 -0.0007128 -0.0006555 -0.0004999 + 3 0.0000374 -0.0000931 0.0001452 -0.0002805 0.0001631 -0.0001196 + 13 14 15 16 17 18 + 1 -0.0016186 -0.0000466 -0.0000671 0.0000638 0.0002558 -0.0001095 + 2 -0.0001558 -0.0007950 -0.0002075 -0.0001040 -0.0000084 0.0000278 + 3 -0.0008779 -0.0005028 -0.0000885 0.0000884 0.0001431 0.0001112 + Max gradient component = 7.374E-03 + RMS gradient = 2.030E-03 + Gradient time: CPU 102.19 s wall 6.42 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.582439 G.B = -0.008507 + IRC --- bisector search: b = 0.039598 E = -384.582340 G.B = 0.013751 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.531762346580659E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3718690371 -1.1571274557 0.4797499133 + 2 O -2.7260715249 -0.2644596677 -0.5719626156 + 3 H -3.0718339190 -0.9909828061 1.1183211469 + 4 H -2.0971962300 0.4767170903 -0.4137696940 + 5 C -0.8111696904 1.7325783740 0.0427478950 + 6 C 0.2662904959 0.8200406437 0.4935316818 + 7 C 0.8304922979 -0.0905011446 -0.5945880520 + 8 C 2.0466261399 -0.8712735222 -0.1206616847 + 9 O 3.1147330421 -0.0386507837 0.2921905766 + 10 H -0.7999793437 2.1432300359 -0.9608769562 + 11 H -1.4421746899 2.2287322955 0.7704442146 + 12 H -0.0884277188 0.2065894744 1.3280471244 + 13 H 1.0894627813 1.4248980682 0.9010575832 + 14 H 0.0665496209 -0.7991194206 -0.9255089158 + 15 H 1.1058500206 0.5079132722 -1.4713748502 + 16 H 1.7864786087 -1.4715314928 0.7535135193 + 17 H 2.3745578682 -1.5633628444 -0.9049502670 + 18 H 3.4220065251 0.4588658945 -0.4672425758 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 317.68804767 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6462 shell pairs + There are 35158 function pairs ( 44287 Cartesian) + Smallest overlap matrix eigenvalue = 1.85E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5823929967 5.26e-05 + 2 -384.5824971268 1.19e-05 + 3 -384.5825026827 8.88e-06 + 4 -384.5825049352 1.54e-06 + 5 -384.5825050763 8.56e-07 + 6 -384.5825050991 3.27e-07 + 7 -384.5825051037 6.53e-08 + 8 -384.5825051041 3.27e-08 + 9 -384.5825051042 1.56e-08 + 10 -384.5825051043 7.26e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 310.15s wall 19.00s + = 0.754869126 + SCF energy in the final basis set = -384.5825051043 + Total energy in the final basis set = -384.5825051043 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3027 -19.2955 -19.2485 -10.3273 -10.3076 -10.2896 -10.2832 -1.2262 + -1.1273 -0.9879 -0.9085 -0.8290 -0.7358 -0.6895 -0.6287 -0.5930 + -0.5865 -0.5576 -0.5494 -0.5339 -0.5136 -0.4968 -0.4689 -0.4492 + -0.4325 -0.4097 -0.3950 -0.3740 -0.3645 -0.3037 + -- Virtual -- + 0.0990 0.1070 0.1201 0.1446 0.1489 0.1590 0.1768 0.1925 + 0.1960 0.2044 0.2079 0.2189 0.2422 0.2570 0.2768 0.2991 + 0.3074 0.3130 0.3314 0.3416 0.3825 0.3841 0.4163 0.4380 + 0.4415 0.4476 0.4636 0.4682 0.4766 0.4838 0.4993 0.5017 + 0.5092 0.5148 0.5263 0.5362 0.5423 0.5570 0.5663 0.5808 + 0.5946 0.6002 0.6170 0.6459 0.6527 0.6681 0.6722 0.6990 + 0.7151 0.7312 0.7536 0.7691 0.7794 0.8417 0.8514 0.8934 + 0.9032 0.9140 0.9301 0.9385 0.9648 0.9747 1.0376 1.0487 + 1.0905 1.0934 1.1593 1.1879 1.2025 1.2109 1.2370 1.2579 + 1.2765 1.2774 1.2865 1.3154 1.3725 1.4129 1.4346 1.4715 + 1.5306 1.5547 1.5624 1.5740 1.6173 1.6382 1.6567 1.6649 + 1.6797 1.6928 1.6990 1.7306 1.7438 1.7724 1.8042 1.8201 + 1.8497 1.8616 1.8668 1.8775 1.9176 1.9305 1.9328 1.9782 + 1.9881 1.9970 2.0289 2.0591 2.0738 2.0971 2.1198 2.1293 + 2.1690 2.1749 2.1947 2.2351 2.2477 2.3141 2.3223 2.3355 + 2.3432 2.3535 2.3738 2.3920 2.4083 2.4288 2.4689 2.4783 + 2.5114 2.5239 2.5352 2.5699 2.5776 2.6141 2.6304 2.6488 + 2.6697 2.6931 2.7030 2.7258 2.7463 2.7513 2.7701 2.7756 + 2.7857 2.8083 2.8207 2.8477 2.8524 2.8905 2.9262 2.9348 + 2.9494 2.9833 3.0073 3.0729 3.0857 3.1167 3.1243 3.1366 + 3.1737 3.1757 3.2054 3.2366 3.2388 3.2788 3.3088 3.3247 + 3.3326 3.3544 3.3701 3.3824 3.4107 3.4453 3.4827 3.4953 + 3.5342 3.5913 3.5965 3.6295 3.6482 3.6743 3.7245 3.7648 + 3.8174 3.8379 3.8689 3.9451 3.9610 3.9761 3.9930 4.0699 + 4.0869 4.1518 4.1753 4.1919 4.2170 4.2863 4.3432 4.4261 + 4.5437 4.5706 4.6211 4.6439 4.6718 4.7359 4.8107 4.8448 + 4.8558 4.9070 4.9381 4.9508 4.9670 5.0767 5.1908 5.3480 + 5.3958 5.4348 5.4920 5.5327 5.5605 5.5658 5.8366 5.8743 + 5.9347 5.9546 6.0055 6.1937 6.2940 6.3890 6.3929 6.4220 + 6.4338 6.4571 6.5290 6.5456 6.7776 6.8333 6.8729 6.8764 + 7.0617 7.1054 7.1893 7.2354 7.3486 8.1619 22.3537 22.4996 + 22.5822 22.6173 43.4871 43.8716 43.8796 + + Beta MOs + -- Occupied -- +-19.3027 -19.2933 -19.2484 -10.3273 -10.2969 -10.2901 -10.2831 -1.2233 + -1.1271 -0.9839 -0.9003 -0.8154 -0.7229 -0.6797 -0.6241 -0.5918 + -0.5803 -0.5538 -0.5446 -0.5279 -0.5107 -0.4894 -0.4611 -0.4453 + -0.4275 -0.4083 -0.3898 -0.3706 -0.3625 + -- Virtual -- + -0.0133 0.0993 0.1074 0.1238 0.1466 0.1493 0.1610 0.1794 + 0.1941 0.1964 0.2044 0.2083 0.2206 0.2436 0.2625 0.2800 + 0.3010 0.3098 0.3132 0.3381 0.3574 0.3841 0.3880 0.4207 + 0.4407 0.4430 0.4541 0.4662 0.4692 0.4776 0.4858 0.5010 + 0.5051 0.5155 0.5199 0.5286 0.5371 0.5463 0.5580 0.5682 + 0.5842 0.5968 0.6020 0.6180 0.6485 0.6542 0.6696 0.6734 + 0.7007 0.7173 0.7328 0.7565 0.7798 0.7845 0.8448 0.8539 + 0.8962 0.9046 0.9166 0.9349 0.9421 0.9716 0.9794 1.0401 + 1.0511 1.0950 1.1012 1.1676 1.1904 1.2064 1.2125 1.2428 + 1.2611 1.2781 1.2804 1.2889 1.3192 1.3752 1.4167 1.4360 + 1.4719 1.5342 1.5588 1.5755 1.6068 1.6243 1.6397 1.6589 + 1.6668 1.6838 1.6958 1.6998 1.7317 1.7459 1.7761 1.8057 + 1.8233 1.8513 1.8653 1.8696 1.8798 1.9220 1.9319 1.9356 + 1.9819 1.9897 1.9994 2.0318 2.0609 2.0752 2.1046 2.1231 + 2.1367 2.1730 2.1793 2.1969 2.2399 2.2511 2.3160 2.3243 + 2.3402 2.3465 2.3553 2.3775 2.4012 2.4115 2.4337 2.4711 + 2.4819 2.5142 2.5275 2.5368 2.5711 2.5818 2.6172 2.6316 + 2.6563 2.6760 2.6963 2.7126 2.7275 2.7484 2.7558 2.7719 + 2.7792 2.7891 2.8128 2.8232 2.8517 2.8589 2.8947 2.9381 + 2.9397 2.9545 2.9877 3.0091 3.0824 3.0910 3.1290 3.1407 + 3.1537 3.1772 3.1810 3.2149 3.2382 3.2578 3.2921 3.3249 + 3.3304 3.3431 3.3630 3.3779 3.3960 3.4150 3.4475 3.4889 + 3.5029 3.5393 3.5979 3.6068 3.6347 3.6532 3.6857 3.7371 + 3.7731 3.8193 3.8416 3.8756 3.9536 3.9646 3.9777 4.0020 + 4.0727 4.0949 4.1578 4.1816 4.1941 4.2276 4.2947 4.3479 + 4.4281 4.5531 4.5763 4.6233 4.6474 4.6740 4.7370 4.8183 + 4.8502 4.8589 4.9083 4.9392 4.9519 4.9684 5.0831 5.1936 + 5.3482 5.3978 5.4349 5.4945 5.5355 5.5608 5.5682 5.8367 + 5.8744 5.9362 5.9565 6.0056 6.1959 6.3006 6.3895 6.3959 + 6.4242 6.4358 6.4599 6.5324 6.5459 6.7778 6.8345 6.8737 + 6.8793 7.0618 7.1080 7.1916 7.2355 7.3515 8.1629 22.3702 + 22.5010 22.5822 22.6178 43.4878 43.8717 43.8811 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.336575 0.001628 + 2 O -0.317483 0.059129 + 3 H 0.333502 0.000045 + 4 H 0.316438 0.007010 + 5 C -0.437078 0.933432 + 6 C -0.132752 -0.059690 + 7 C -0.268546 0.017143 + 8 C 0.007753 -0.001140 + 9 O -0.475462 0.001947 + 10 H 0.166256 -0.019878 + 11 H 0.168056 -0.021234 + 12 H 0.115218 0.018742 + 13 H 0.126940 0.063194 + 14 H 0.132872 -0.000146 + 15 H 0.094581 -0.000710 + 16 H 0.096114 0.000015 + 17 H 0.101882 0.000481 + 18 H 0.308284 0.000032 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0531 Y 1.6368 Z 0.1241 + Tot 1.6424 + Quadrupole Moments (Debye-Ang) + XX -47.6051 XY -1.0037 YY -43.7932 + XZ -11.6563 YZ -2.1356 ZZ -42.3513 + Octopole Moments (Debye-Ang^2) + XXX -21.2965 XXY 5.8805 XYY -0.2120 + YYY -5.3676 XXZ 2.0992 XYZ 3.1304 + YYZ 0.5176 XZZ -7.1508 YZZ -2.8934 + ZZZ 3.5338 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1119.1834 XXXY 52.6761 XXYY -226.1310 + XYYY -1.3063 YYYY -318.9119 XXXZ -139.4280 + XXYZ -22.2410 XYYZ -5.7020 YYYZ -5.0207 + XXZZ -187.2287 XYZZ 5.3813 YYZZ -65.3879 + XZZZ -15.0604 YZZZ -10.1518 ZZZZ -123.2281 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003518 0.0005449 0.0007330 0.0021193 -0.0008665 -0.0006075 + 2 -0.0008272 0.0024762 0.0008485 0.0014766 -0.0007410 -0.0004457 + 3 0.0009591 -0.0011575 -0.0003823 0.0015273 -0.0000910 -0.0003097 + 7 8 9 10 11 12 + 1 -0.0000779 0.0000604 -0.0002153 -0.0009962 -0.0006859 0.0000711 + 2 -0.0003595 -0.0000370 0.0001926 -0.0008780 -0.0008212 -0.0005709 + 3 -0.0002100 0.0000727 0.0000983 -0.0000034 -0.0000279 0.0000307 + 13 14 15 16 17 18 + 1 -0.0007679 0.0002122 -0.0000780 0.0000576 0.0002380 -0.0000929 + 2 0.0003611 -0.0004561 -0.0002062 -0.0000677 0.0000051 0.0000506 + 3 -0.0004306 -0.0003124 -0.0000169 0.0000308 0.0001284 0.0000943 + Max gradient component = 2.476E-03 + RMS gradient = 7.046E-04 + Gradient time: CPU 101.86 s wall 6.40 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 11 E= -384.582505 |G|= 0.005178 S_lin= 0.7762 S_tot= 0.8829 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3772622761 -1.1444449144 0.4650451803 + 2 O -2.7344251038 -0.3024221763 -0.5542161625 + 3 H -3.0830714290 -1.0039908741 1.1241819855 + 4 H -2.1296866247 0.4540799713 -0.4371849611 + 5 C -0.7978857739 1.7439390362 0.0441424235 + 6 C 0.2756043029 0.8268739694 0.4982794362 + 7 C 0.8316862421 -0.0849895331 -0.5913680218 + 8 C 2.0456995849 -0.8707062528 -0.1217768428 + 9 O 3.1180331220 -0.0416039578 0.2906831927 + 10 H -0.7847064963 2.1566909288 -0.9608254806 + 11 H -1.4316586597 2.2413220747 0.7708727092 + 12 H -0.0895170549 0.2153416092 1.3275764197 + 13 H 1.1012362512 1.4193620592 0.9076592940 + 14 H 0.0632968975 -0.7921262216 -0.9207198428 + 15 H 1.1070463464 0.5110751776 -1.4711155305 + 16 H 1.7855961618 -1.4704942916 0.7530411903 + 17 H 2.3709090211 -1.5634404669 -0.9069186128 + 18 H 3.4234307352 0.4580898727 -0.4686883327 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.23202111 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000112 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6454 shell pairs + There are 35094 function pairs ( 44208 Cartesian) + Smallest overlap matrix eigenvalue = 1.86E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5789590076 2.24e-04 + 2 -384.5809419018 4.58e-05 + 3 -384.5810045299 4.73e-05 + 4 -384.5810626040 7.71e-06 + 5 -384.5810653123 2.78e-06 + 6 -384.5810656808 8.51e-07 + 7 -384.5810657408 3.32e-07 + 8 -384.5810657531 1.45e-07 + 9 -384.5810657551 6.40e-08 + 10 -384.5810657556 3.48e-08 + 11 -384.5810657557 1.23e-08 + 12 -384.5810657557 4.04e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 378.31s wall 24.00s + = 0.754810224 + SCF energy in the final basis set = -384.5810657557 + Total energy in the final basis set = -384.5810657557 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3017 -19.2922 -19.2483 -10.3270 -10.3067 -10.2883 -10.2831 -1.2503 + -1.1266 -0.9783 -0.9078 -0.8278 -0.7347 -0.6889 -0.6423 -0.5925 + -0.5900 -0.5592 -0.5487 -0.5331 -0.5211 -0.4966 -0.4682 -0.4483 + -0.4319 -0.4093 -0.3894 -0.3663 -0.3640 -0.3021 + -- Virtual -- + 0.1020 0.1096 0.1260 0.1488 0.1520 0.1670 0.1806 0.1932 + 0.1967 0.2054 0.2080 0.2195 0.2430 0.2581 0.2772 0.2998 + 0.3076 0.3137 0.3325 0.3426 0.3827 0.3841 0.4155 0.4383 + 0.4414 0.4476 0.4632 0.4657 0.4759 0.4846 0.4999 0.5021 + 0.5094 0.5138 0.5263 0.5364 0.5418 0.5556 0.5656 0.5804 + 0.5962 0.6007 0.6160 0.6476 0.6527 0.6665 0.6724 0.6997 + 0.7184 0.7299 0.7530 0.7688 0.7784 0.8410 0.8522 0.8945 + 0.9041 0.9110 0.9254 0.9387 0.9660 0.9732 1.0374 1.0484 + 1.0885 1.0917 1.1607 1.1913 1.1983 1.2111 1.2349 1.2604 + 1.2766 1.2783 1.2930 1.3229 1.3727 1.4091 1.4378 1.4713 + 1.5307 1.5545 1.5608 1.5718 1.6192 1.6388 1.6557 1.6647 + 1.6802 1.6934 1.6985 1.7338 1.7441 1.7672 1.8056 1.8214 + 1.8520 1.8645 1.8836 1.8995 1.9223 1.9333 1.9378 1.9785 + 1.9882 1.9963 2.0285 2.0579 2.0728 2.0991 2.1214 2.1287 + 2.1641 2.1753 2.1938 2.2380 2.2530 2.3182 2.3248 2.3358 + 2.3428 2.3621 2.3742 2.3917 2.4116 2.4333 2.4697 2.4780 + 2.5086 2.5236 2.5367 2.5691 2.5772 2.6155 2.6293 2.6469 + 2.6674 2.6885 2.6996 2.7209 2.7473 2.7676 2.7707 2.7776 + 2.7848 2.8047 2.8207 2.8543 2.8589 2.9051 2.9288 2.9449 + 2.9514 2.9860 3.0169 3.0735 3.0867 3.1150 3.1254 3.1340 + 3.1738 3.1764 3.2037 3.2336 3.2370 3.2737 3.3030 3.3228 + 3.3308 3.3537 3.3666 3.3823 3.4107 3.4450 3.4822 3.4948 + 3.5342 3.5913 3.5946 3.6279 3.6484 3.6712 3.7217 3.7641 + 3.8061 3.8393 3.8664 3.9464 3.9620 3.9765 3.9868 4.0701 + 4.0845 4.1506 4.1755 4.2152 4.2818 4.2921 4.3425 4.4265 + 4.5409 4.5706 4.6216 4.6408 4.6735 4.7364 4.8074 4.8354 + 4.8495 4.8981 4.9076 4.9510 4.9698 5.0714 5.1604 5.3480 + 5.3911 5.4346 5.4931 5.5604 5.5923 5.6050 5.8354 5.8729 + 6.0044 6.0319 6.0841 6.1954 6.3062 6.3882 6.3971 6.4700 + 6.4789 6.4906 6.5383 6.5455 6.7778 6.8560 6.8733 6.9067 + 7.0623 7.2089 7.2349 7.2559 7.4116 8.3638 22.3420 22.4976 + 22.5808 22.6204 43.5244 43.8721 43.9108 + + Beta MOs + -- Occupied -- +-19.3017 -19.2902 -19.2482 -10.3270 -10.2960 -10.2888 -10.2829 -1.2478 + -1.1264 -0.9748 -0.8998 -0.8143 -0.7217 -0.6791 -0.6381 -0.5912 + -0.5850 -0.5554 -0.5440 -0.5273 -0.5184 -0.4891 -0.4603 -0.4444 + -0.4269 -0.4080 -0.3842 -0.3628 -0.3621 + -- Virtual -- + -0.0115 0.1021 0.1098 0.1299 0.1490 0.1526 0.1700 0.1848 + 0.1946 0.1977 0.2056 0.2083 0.2208 0.2441 0.2628 0.2802 + 0.3016 0.3100 0.3137 0.3389 0.3593 0.3842 0.3879 0.4199 + 0.4409 0.4432 0.4534 0.4651 0.4664 0.4769 0.4865 0.5014 + 0.5055 0.5145 0.5199 0.5292 0.5373 0.5455 0.5569 0.5674 + 0.5836 0.5982 0.6026 0.6170 0.6503 0.6541 0.6681 0.6734 + 0.7013 0.7210 0.7315 0.7559 0.7790 0.7832 0.8439 0.8552 + 0.8971 0.9058 0.9135 0.9306 0.9421 0.9729 0.9780 1.0400 + 1.0509 1.0928 1.0989 1.1690 1.1938 1.2026 1.2125 1.2405 + 1.2632 1.2782 1.2806 1.2966 1.3263 1.3754 1.4133 1.4393 + 1.4716 1.5342 1.5587 1.5760 1.6017 1.6258 1.6404 1.6577 + 1.6668 1.6842 1.6960 1.6999 1.7352 1.7460 1.7715 1.8069 + 1.8247 1.8537 1.8697 1.8861 1.9015 1.9249 1.9352 1.9402 + 1.9822 1.9900 1.9985 2.0314 2.0595 2.0742 2.1064 2.1241 + 2.1353 2.1722 2.1772 2.1964 2.2421 2.2570 2.3193 2.3267 + 2.3403 2.3467 2.3641 2.3797 2.3984 2.4149 2.4385 2.4720 + 2.4812 2.5113 2.5269 2.5384 2.5704 2.5812 2.6188 2.6305 + 2.6542 2.6736 2.6928 2.7091 2.7218 2.7485 2.7710 2.7733 + 2.7811 2.7881 2.8101 2.8231 2.8589 2.8646 2.9086 2.9364 + 2.9516 2.9571 2.9916 3.0190 3.0830 3.0920 3.1310 3.1387 + 3.1508 3.1786 3.1808 3.2127 3.2381 3.2544 3.2902 3.3184 + 3.3267 3.3408 3.3620 3.3747 3.3950 3.4150 3.4472 3.4890 + 3.5023 3.5391 3.5986 3.6045 3.6339 3.6535 3.6837 3.7340 + 3.7713 3.8083 3.8431 3.8722 3.9544 3.9655 3.9784 3.9951 + 4.0726 4.0924 4.1562 4.1815 4.2268 4.2857 4.2977 4.3471 + 4.4286 4.5506 4.5762 4.6236 4.6444 4.6757 4.7375 4.8150 + 4.8367 4.8567 4.8992 4.9088 4.9521 4.9709 5.0773 5.1634 + 5.3482 5.3929 5.4348 5.4959 5.5605 5.5943 5.6072 5.8356 + 5.8731 6.0045 6.0334 6.0858 6.1967 6.3123 6.3885 6.4001 + 6.4715 6.4805 6.4934 6.5412 6.5460 6.7780 6.8570 6.8736 + 6.9097 7.0625 7.2106 7.2350 7.2581 7.4140 8.3648 22.3590 + 22.4988 22.5808 22.6207 43.5251 43.8722 43.9121 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.330816 0.003318 + 2 O -0.312590 0.049522 + 3 H 0.331830 0.000017 + 4 H 0.311509 0.006921 + 5 C -0.438700 0.944913 + 6 C -0.129571 -0.061654 + 7 C -0.269180 0.017505 + 8 C 0.008011 -0.001013 + 9 O -0.475689 0.001968 + 10 H 0.165116 -0.020501 + 11 H 0.166605 -0.021845 + 12 H 0.114509 0.018920 + 13 H 0.126913 0.062307 + 14 H 0.131688 -0.000220 + 15 H 0.094554 -0.000692 + 16 H 0.095837 0.000010 + 17 H 0.101780 0.000499 + 18 H 0.308196 0.000025 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0341 Y 1.5867 Z 0.1028 + Tot 1.5904 + Quadrupole Moments (Debye-Ang) + XX -47.3946 XY -0.9013 YY -43.8640 + XZ -11.6246 YZ -2.1790 ZZ -42.3313 + Octopole Moments (Debye-Ang^2) + XXX -22.7373 XXY 5.8080 XYY -0.4527 + YYY -5.7628 XXZ 2.1590 XYZ 3.3247 + YYZ 0.5197 XZZ -7.2685 YZZ -2.9156 + ZZZ 3.3615 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1119.9855 XXXY 51.7104 XXYY -226.2853 + XYYY -2.4848 YYYY -321.3767 XXXZ -140.0524 + XXYZ -23.1163 XYYZ -5.8642 YYYZ -5.7696 + XXZZ -187.3846 XYZZ 4.8637 YYZZ -65.6134 + XZZZ -14.8484 YZZZ -10.8438 ZZZZ -122.4173 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008846 0.0129399 -0.0093047 -0.0020610 0.0000183 0.0022953 + 2 0.0200665 -0.0167590 0.0029571 -0.0033849 -0.0016103 0.0001235 + 3 -0.0357202 0.0285871 0.0077012 -0.0000948 0.0003550 0.0018257 + 7 8 9 10 11 12 + 1 0.0000526 -0.0005695 0.0000141 -0.0009884 -0.0011104 0.0000886 + 2 0.0006469 0.0000333 0.0002346 -0.0000436 -0.0001292 0.0001949 + 3 0.0010628 -0.0003588 0.0007125 -0.0011909 0.0006733 -0.0008880 + 13 14 15 16 17 18 + 1 -0.0022982 -0.0004940 0.0001163 0.0000278 0.0003452 0.0000435 + 2 -0.0012462 -0.0011150 -0.0000401 -0.0000970 -0.0001251 0.0002937 + 3 -0.0013182 -0.0006497 -0.0006632 0.0001893 0.0000565 -0.0002794 + Max gradient component = 3.572E-02 + RMS gradient = 7.632E-03 + Gradient time: CPU 101.86 s wall 6.41 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.582505 |G| = 0.005178 G.D1 = -0.005178 + IRC --- Point 2 E = -384.581066 |G| = 0.056084 G.D1 = 0.025457 + IRC --- Angle(G1/G2) = 116.99 Deg. Curvature = 0.2042 + IRC --- Minimum along SD direction = 0.025351 + IRC --- SD step rejected. Backing up to the estimated minimum. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3727805474 -1.1549839816 0.4772646689 + 2 O -2.7274833618 -0.2708757046 -0.5689632906 + 3 H -3.0737331686 -0.9931812974 1.1193116862 + 4 H -2.1026874259 0.4728911948 -0.4177271042 + 5 C -0.8089245780 1.7344984375 0.0429835840 + 6 C 0.2678646208 0.8211955429 0.4943340990 + 7 C 0.8306940862 -0.0895696281 -0.5940438352 + 8 C 2.0464695430 -0.8711776481 -0.1208501574 + 9 O 3.1152907880 -0.0391498992 0.2919358139 + 10 H -0.7973980824 2.1455050590 -0.9608682563 + 11 H -1.4403973775 2.2308600919 0.7705166344 + 12 H -0.0886118273 0.2080686712 1.3279675707 + 13 H 1.0914526134 1.4239624283 0.9021733372 + 14 H 0.0659998787 -0.7979375012 -0.9246995154 + 15 H 1.1060522114 0.5084476652 -1.4713310226 + 16 H 1.7863294665 -1.4713561956 0.7534336911 + 17 H 2.3739411772 -1.5633759634 -0.9052829368 + 18 H 3.4222472306 0.4587347392 -0.4674869229 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 317.77604316 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6460 shell pairs + There are 35148 function pairs ( 44274 Cartesian) + Smallest overlap matrix eigenvalue = 1.85E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5811042508 1.89e-04 + 2 -384.5824879526 3.88e-05 + 3 -384.5825277749 4.22e-05 + 4 -384.5825743571 6.83e-06 + 5 -384.5825764435 2.77e-06 + 6 -384.5825767811 7.05e-07 + 7 -384.5825768287 2.89e-07 + 8 -384.5825768386 1.31e-07 + 9 -384.5825768406 6.46e-08 + 10 -384.5825768412 3.64e-08 + 11 -384.5825768413 1.39e-08 + 12 -384.5825768414 4.65e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 377.80s wall 24.00s + = 0.754859447 + SCF energy in the final basis set = -384.5825768414 + Total energy in the final basis set = -384.5825768414 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3025 -19.2950 -19.2485 -10.3272 -10.3074 -10.2894 -10.2832 -1.2300 + -1.1271 -0.9864 -0.9084 -0.8288 -0.7356 -0.6894 -0.6310 -0.5929 + -0.5870 -0.5579 -0.5492 -0.5337 -0.5148 -0.4968 -0.4688 -0.4491 + -0.4324 -0.4096 -0.3941 -0.3728 -0.3644 -0.3035 + -- Virtual -- + 0.1001 0.1077 0.1213 0.1461 0.1491 0.1595 0.1772 0.1926 + 0.1960 0.2045 0.2079 0.2189 0.2423 0.2571 0.2768 0.2993 + 0.3074 0.3131 0.3316 0.3417 0.3826 0.3841 0.4162 0.4381 + 0.4415 0.4475 0.4635 0.4679 0.4765 0.4840 0.4994 0.5018 + 0.5092 0.5146 0.5263 0.5362 0.5422 0.5567 0.5662 0.5808 + 0.5949 0.6003 0.6168 0.6462 0.6527 0.6679 0.6722 0.6991 + 0.7157 0.7310 0.7535 0.7690 0.7792 0.8416 0.8514 0.8936 + 0.9034 0.9136 0.9292 0.9384 0.9650 0.9745 1.0375 1.0486 + 1.0901 1.0931 1.1596 1.1885 1.2019 1.2109 1.2366 1.2583 + 1.2769 1.2773 1.2876 1.3163 1.3725 1.4123 1.4350 1.4715 + 1.5306 1.5547 1.5621 1.5734 1.6176 1.6383 1.6565 1.6649 + 1.6798 1.6929 1.6989 1.7313 1.7439 1.7716 1.8045 1.8204 + 1.8502 1.8627 1.8726 1.8788 1.9182 1.9310 1.9331 1.9782 + 1.9881 1.9969 2.0288 2.0589 2.0736 2.0974 2.1204 2.1290 + 2.1684 2.1748 2.1943 2.2357 2.2485 2.3149 2.3228 2.3356 + 2.3434 2.3547 2.3742 2.3914 2.4087 2.4296 2.4690 2.4781 + 2.5109 2.5237 2.5354 2.5698 2.5775 2.6145 2.6303 2.6487 + 2.6693 2.6924 2.7025 2.7250 2.7467 2.7536 2.7701 2.7760 + 2.7856 2.8076 2.8206 2.8497 2.8528 2.8927 2.9266 2.9355 + 2.9497 2.9837 3.0087 3.0731 3.0859 3.1165 3.1244 3.1362 + 3.1739 3.1757 3.2052 3.2367 3.2380 3.2779 3.3077 3.3243 + 3.3322 3.3542 3.3694 3.3824 3.4107 3.4453 3.4826 3.4952 + 3.5342 3.5913 3.5962 3.6293 3.6482 3.6738 3.7239 3.7646 + 3.8155 3.8381 3.8683 3.9453 3.9612 3.9762 3.9919 4.0700 + 4.0865 4.1516 4.1753 4.2049 4.2202 4.2865 4.3431 4.4261 + 4.5432 4.5706 4.6212 4.6434 4.6721 4.7360 4.8102 4.8442 + 4.8531 4.9049 4.9339 4.9508 4.9651 5.0758 5.1853 5.3480 + 5.3962 5.4347 5.4921 5.5411 5.5607 5.5720 5.8364 5.8740 + 5.9538 5.9764 6.0054 6.1920 6.2953 6.3890 6.3941 6.4309 + 6.4408 6.4630 6.5305 6.5456 6.7776 6.8379 6.8734 6.8809 + 7.0618 7.1226 7.2005 7.2353 7.3591 8.1946 22.3518 22.4992 + 22.5820 22.6178 43.4929 43.8717 43.8859 + + Beta MOs + -- Occupied -- +-19.3025 -19.2928 -19.2484 -10.3272 -10.2968 -10.2899 -10.2830 -1.2272 + -1.1269 -0.9824 -0.9002 -0.8152 -0.7227 -0.6796 -0.6264 -0.5917 + -0.5810 -0.5541 -0.5445 -0.5278 -0.5120 -0.4894 -0.4609 -0.4451 + -0.4274 -0.4083 -0.3890 -0.3693 -0.3625 + -- Virtual -- + -0.0129 0.1003 0.1080 0.1250 0.1476 0.1496 0.1618 0.1799 + 0.1941 0.1965 0.2046 0.2082 0.2206 0.2437 0.2625 0.2799 + 0.3011 0.3098 0.3133 0.3382 0.3577 0.3841 0.3879 0.4206 + 0.4408 0.4430 0.4540 0.4661 0.4687 0.4774 0.4859 0.5010 + 0.5052 0.5154 0.5199 0.5287 0.5371 0.5462 0.5578 0.5680 + 0.5841 0.5970 0.6021 0.6178 0.6488 0.6542 0.6694 0.6734 + 0.7008 0.7179 0.7326 0.7564 0.7797 0.7843 0.8447 0.8541 + 0.8964 0.9048 0.9162 0.9341 0.9419 0.9719 0.9791 1.0400 + 1.0511 1.0946 1.1009 1.1678 1.1909 1.2058 1.2124 1.2425 + 1.2614 1.2782 1.2804 1.2903 1.3200 1.3753 1.4163 1.4363 + 1.4718 1.5342 1.5588 1.5755 1.6058 1.6245 1.6398 1.6587 + 1.6668 1.6839 1.6958 1.6998 1.7324 1.7459 1.7754 1.8059 + 1.8236 1.8518 1.8678 1.8738 1.8813 1.9224 1.9324 1.9359 + 1.9819 1.9898 1.9992 2.0316 2.0607 2.0750 2.1049 2.1235 + 2.1363 2.1731 2.1787 2.1966 2.2403 2.2521 2.3167 2.3248 + 2.3402 2.3468 2.3565 2.3781 2.4003 2.4119 2.4345 2.4712 + 2.4817 2.5137 2.5273 2.5370 2.5710 2.5817 2.6177 2.6315 + 2.6561 2.6756 2.6958 2.7123 2.7264 2.7485 2.7584 2.7719 + 2.7795 2.7890 2.8123 2.8231 2.8537 2.8590 2.8968 2.9377 + 2.9410 2.9548 2.9883 3.0105 3.0825 3.0912 3.1294 3.1404 + 3.1532 3.1775 3.1809 3.2146 3.2382 3.2572 3.2918 3.3241 + 3.3295 3.3426 3.3627 3.3773 3.3957 3.4150 3.4474 3.4889 + 3.5027 3.5392 3.5980 3.6064 3.6346 3.6532 3.6855 3.7365 + 3.7727 3.8174 3.8418 3.8748 3.9537 3.9648 3.9778 4.0008 + 4.0727 4.0945 4.1575 4.1817 4.2087 4.2292 4.2949 4.3478 + 4.4282 4.5526 4.5763 4.6234 4.6469 4.6743 4.7371 4.8179 + 4.8483 4.8575 4.9061 4.9351 4.9519 4.9664 5.0821 5.1882 + 5.3482 5.3982 5.4349 5.4947 5.5437 5.5609 5.5744 5.8365 + 5.8742 5.9553 5.9782 6.0055 6.1940 6.3019 6.3894 6.3971 + 6.4329 6.4428 6.4656 6.5339 6.5459 6.7778 6.8391 6.8738 + 6.8841 7.0620 7.1251 7.2027 7.2354 7.3619 8.1956 22.3683 + 22.5006 22.5820 22.6183 43.4936 43.8718 43.8874 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.335610 0.001940 + 2 O -0.316721 0.057299 + 3 H 0.333330 0.000042 + 4 H 0.315601 0.007042 + 5 C -0.437318 0.935568 + 6 C -0.132512 -0.060293 + 7 C -0.268527 0.017317 + 8 C 0.007794 -0.001121 + 9 O -0.475501 0.001951 + 10 H 0.166088 -0.019967 + 11 H 0.167822 -0.021335 + 12 H 0.115184 0.018861 + 13 H 0.126925 0.063041 + 14 H 0.132669 -0.000166 + 15 H 0.094577 -0.000708 + 16 H 0.096064 0.000015 + 17 H 0.101864 0.000484 + 18 H 0.308269 0.000031 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0381 Y 1.6279 Z 0.1212 + Tot 1.6329 + Quadrupole Moments (Debye-Ang) + XX -47.5689 XY -0.9851 YY -43.8054 + XZ -11.6533 YZ -2.1438 ZZ -42.3473 + Octopole Moments (Debye-Ang^2) + XXX -21.5425 XXY 5.8643 XYY -0.2531 + YYY -5.4352 XXZ 2.1169 XYZ 3.1656 + YYZ 0.5189 XZZ -7.1732 YZZ -2.8984 + ZZZ 3.5073 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1119.3084 XXXY 52.5290 XXYY -226.1523 + XYYY -1.5033 YYYY -319.3247 XXXZ -139.5583 + XXYZ -22.3955 XYYZ -5.7316 YYYZ -5.1505 + XXZZ -187.2455 XYZZ 5.2986 YYZZ -65.4227 + XZZZ -15.0325 YZZZ -10.2726 ZZZZ -123.0844 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007211 0.0024749 -0.0010015 0.0013155 -0.0007140 -0.0001031 + 2 0.0022413 -0.0003410 0.0012547 0.0006211 -0.0008885 -0.0003434 + 3 -0.0046684 0.0032994 0.0010317 0.0011967 -0.0000135 0.0000579 + 7 8 9 10 11 12 + 1 -0.0000562 -0.0000463 -0.0001773 -0.0009940 -0.0007556 0.0000754 + 2 -0.0001880 -0.0000249 0.0001998 -0.0007354 -0.0007016 -0.0004368 + 3 0.0000054 0.0000002 0.0002012 -0.0002042 0.0000918 -0.0001280 + 13 14 15 16 17 18 + 1 -0.0010253 0.0000929 -0.0000452 0.0000525 0.0002560 -0.0000697 + 2 0.0000872 -0.0005686 -0.0001781 -0.0000726 -0.0000165 0.0000914 + 3 -0.0005806 -0.0003692 -0.0001260 0.0000576 0.0001164 0.0000315 + Max gradient component = 4.668E-03 + RMS gradient = 1.037E-03 + Gradient time: CPU 102.07 s wall 6.42 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.025351 + IRC --- Point 1 E = -384.582505 |G| = 0.005178 G.D1 = -0.005178 + IRC --- Point 2 E = -384.582577 |G| = 0.007623 G.D1 = -0.000445 + IRC --- Angle(G1/G2) = 86.66 Deg. Curvature = 0.1867 + IRC --- Minimum along SD direction = 0.027733 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.034791 + IRC --- chosen bisector length : B_len = 0.017396 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3729592687 -1.1580278828 0.4826150141 + 2 O -2.7289551518 -0.2673676356 -0.5733661125 + 3 H -3.0719023133 -0.9931860613 1.1179086117 + 4 H -2.1010993888 0.4742576604 -0.4168013586 + 5 C -0.8094188484 1.7343202248 0.0428776022 + 6 C 0.2671683084 0.8209202416 0.4938819650 + 7 C 0.8306426498 -0.0898699962 -0.5943207316 + 8 C 2.0465885614 -0.8712036885 -0.1207561184 + 9 O 3.1151679369 -0.0390761111 0.2918861400 + 10 H -0.7978140474 2.1450146381 -0.9606929433 + 11 H -1.4406211574 2.2304135281 0.7703996563 + 12 H -0.0885861254 0.2077134335 1.3281200175 + 13 H 1.0913598745 1.4243534995 0.9021263215 + 14 H 0.0661930054 -0.7980281031 -0.9247793107 + 15 H 1.1059909244 0.5083372040 -1.4712421054 + 16 H 1.7863578310 -1.4713799593 0.7534229473 + 17 H 2.3740242843 -1.5633548800 -0.9052190528 + 18 H 3.4221881720 0.4587198988 -0.4673924988 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 317.56561200 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6460 shell pairs + There are 35148 function pairs ( 44274 Cartesian) + Smallest overlap matrix eigenvalue = 1.86E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5824832159 4.41e-05 + 2 -384.5825548111 1.05e-05 + 3 -384.5825558948 1.24e-05 + 4 -384.5825598441 1.47e-06 + 5 -384.5825599488 4.58e-07 + 6 -384.5825599591 1.58e-07 + 7 -384.5825599607 5.02e-08 + 8 -384.5825599610 2.43e-08 + 9 -384.5825599611 1.15e-08 + 10 -384.5825599611 6.08e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 306.55s wall 19.00s + = 0.754856578 + SCF energy in the final basis set = -384.5825599611 + Total energy in the final basis set = -384.5825599611 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3026 -19.2959 -19.2485 -10.3273 -10.3075 -10.2896 -10.2832 -1.2257 + -1.1273 -0.9891 -0.9084 -0.8289 -0.7357 -0.6895 -0.6286 -0.5930 + -0.5865 -0.5576 -0.5493 -0.5339 -0.5134 -0.4967 -0.4689 -0.4492 + -0.4325 -0.4097 -0.3955 -0.3744 -0.3645 -0.3038 + -- Virtual -- + 0.0987 0.1068 0.1199 0.1442 0.1489 0.1591 0.1768 0.1925 + 0.1960 0.2045 0.2079 0.2188 0.2421 0.2567 0.2766 0.2991 + 0.3073 0.3130 0.3315 0.3416 0.3825 0.3840 0.4162 0.4380 + 0.4415 0.4475 0.4634 0.4686 0.4769 0.4839 0.4994 0.5017 + 0.5092 0.5151 0.5263 0.5362 0.5425 0.5571 0.5663 0.5809 + 0.5947 0.6002 0.6170 0.6461 0.6527 0.6681 0.6722 0.6990 + 0.7151 0.7307 0.7531 0.7690 0.7792 0.8416 0.8511 0.8934 + 0.9033 0.9138 0.9297 0.9384 0.9648 0.9746 1.0375 1.0486 + 1.0902 1.0932 1.1595 1.1878 1.2022 1.2109 1.2367 1.2575 + 1.2764 1.2774 1.2862 1.3153 1.3725 1.4129 1.4341 1.4715 + 1.5306 1.5546 1.5618 1.5733 1.6174 1.6383 1.6566 1.6649 + 1.6797 1.6928 1.6983 1.7301 1.7436 1.7716 1.8041 1.8200 + 1.8499 1.8611 1.8658 1.8774 1.9167 1.9305 1.9327 1.9779 + 1.9879 1.9968 2.0287 2.0590 2.0737 2.0969 2.1199 2.1290 + 2.1687 2.1752 2.1947 2.2344 2.2482 2.3142 2.3223 2.3352 + 2.3427 2.3530 2.3725 2.3911 2.4083 2.4281 2.4688 2.4777 + 2.5107 2.5233 2.5351 2.5697 2.5776 2.6135 2.6303 2.6495 + 2.6696 2.6930 2.7026 2.7270 2.7458 2.7508 2.7705 2.7757 + 2.7854 2.8076 2.8207 2.8468 2.8524 2.8902 2.9254 2.9346 + 2.9495 2.9832 3.0068 3.0727 3.0857 3.1161 3.1240 3.1361 + 3.1731 3.1751 3.2050 3.2366 3.2378 3.2779 3.3077 3.3243 + 3.3323 3.3542 3.3692 3.3824 3.4107 3.4454 3.4824 3.4952 + 3.5340 3.5914 3.5962 3.6294 3.6481 3.6736 3.7238 3.7645 + 3.8197 3.8379 3.8687 3.9450 3.9609 3.9762 3.9917 4.0699 + 4.0863 4.1516 4.1751 4.1883 4.2169 4.2863 4.3431 4.4258 + 4.5431 4.5707 4.6211 4.6437 4.6719 4.7359 4.8104 4.8451 + 4.8563 4.9077 4.9386 4.9508 4.9681 5.0764 5.1923 5.3480 + 5.3957 5.4347 5.4933 5.5309 5.5603 5.5641 5.8366 5.8742 + 5.9310 5.9495 6.0056 6.1984 6.2942 6.3892 6.3930 6.4197 + 6.4319 6.4555 6.5285 6.5456 6.7776 6.8324 6.8727 6.8758 + 7.0617 7.1016 7.1881 7.2355 7.3468 8.1530 22.3528 22.4995 + 22.5821 22.6171 43.4837 43.8715 43.8764 + + Beta MOs + -- Occupied -- +-19.3026 -19.2937 -19.2484 -10.3273 -10.2969 -10.2901 -10.2830 -1.2229 + -1.1271 -0.9851 -0.9002 -0.8153 -0.7229 -0.6796 -0.6241 -0.5918 + -0.5803 -0.5539 -0.5445 -0.5279 -0.5106 -0.4894 -0.4611 -0.4452 + -0.4274 -0.4083 -0.3905 -0.3710 -0.3625 + -- Virtual -- + -0.0132 0.0991 0.1073 0.1235 0.1462 0.1492 0.1610 0.1794 + 0.1941 0.1964 0.2045 0.2083 0.2206 0.2435 0.2623 0.2797 + 0.3010 0.3097 0.3133 0.3381 0.3574 0.3841 0.3879 0.4206 + 0.4408 0.4430 0.4540 0.4660 0.4695 0.4778 0.4859 0.5010 + 0.5052 0.5158 0.5200 0.5288 0.5371 0.5465 0.5581 0.5682 + 0.5842 0.5969 0.6020 0.6180 0.6486 0.6542 0.6696 0.6734 + 0.7007 0.7174 0.7323 0.7560 0.7797 0.7843 0.8447 0.8536 + 0.8962 0.9047 0.9163 0.9346 0.9419 0.9717 0.9793 1.0400 + 1.0511 1.0947 1.1009 1.1677 1.1903 1.2061 1.2125 1.2424 + 1.2608 1.2782 1.2803 1.2886 1.3190 1.3753 1.4168 1.4355 + 1.4718 1.5343 1.5587 1.5755 1.6055 1.6243 1.6397 1.6588 + 1.6668 1.6839 1.6957 1.6992 1.7311 1.7458 1.7754 1.8056 + 1.8231 1.8515 1.8641 1.8692 1.8797 1.9211 1.9318 1.9355 + 1.9816 1.9896 1.9991 2.0315 2.0608 2.0751 2.1044 2.1232 + 2.1365 2.1727 2.1795 2.1969 2.2395 2.2513 2.3160 2.3243 + 2.3401 2.3459 2.3547 2.3763 2.4003 2.4114 2.4331 2.4710 + 2.4813 2.5135 2.5269 2.5367 2.5709 2.5818 2.6166 2.6315 + 2.6572 2.6757 2.6965 2.7119 2.7290 2.7483 2.7544 2.7722 + 2.7793 2.7888 2.8123 2.8231 2.8512 2.8582 2.8943 2.9373 + 2.9394 2.9546 2.9876 3.0085 3.0823 3.0909 3.1287 3.1404 + 3.1531 3.1764 3.1805 3.2143 3.2381 3.2572 3.2918 3.3244 + 3.3294 3.3426 3.3628 3.3772 3.3957 3.4150 3.4475 3.4887 + 3.5027 3.5390 3.5980 3.6064 3.6347 3.6532 3.6852 3.7365 + 3.7728 3.8215 3.8417 3.8751 3.9534 3.9646 3.9778 4.0007 + 4.0726 4.0944 4.1575 4.1812 4.1905 4.2277 4.2947 4.3478 + 4.4279 4.5525 4.5764 4.6233 4.6472 4.6742 4.7370 4.8180 + 4.8507 4.8593 4.9090 4.9397 4.9519 4.9694 5.0829 5.1951 + 5.3482 5.3978 5.4349 5.4957 5.5336 5.5607 5.5663 5.8368 + 5.8744 5.9325 5.9512 6.0056 6.2008 6.3004 6.3897 6.3959 + 6.4218 6.4338 6.4582 6.5318 6.5459 6.7778 6.8337 6.8735 + 6.8783 7.0619 7.1042 7.1904 7.2356 7.3495 8.1540 22.3693 + 22.5009 22.5820 22.6176 43.4844 43.8717 43.8778 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.336519 0.001458 + 2 O -0.317386 0.057909 + 3 H 0.333256 0.000051 + 4 H 0.316557 0.007267 + 5 C -0.437141 0.934717 + 6 C -0.132791 -0.060076 + 7 C -0.268415 0.017256 + 8 C 0.007816 -0.001129 + 9 O -0.475460 0.001956 + 10 H 0.166245 -0.019908 + 11 H 0.167998 -0.021280 + 12 H 0.115322 0.018833 + 13 H 0.126964 0.063282 + 14 H 0.132750 -0.000158 + 15 H 0.094572 -0.000709 + 16 H 0.096104 0.000014 + 17 H 0.101851 0.000484 + 18 H 0.308276 0.000032 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0485 Y 1.6365 Z 0.1188 + Tot 1.6415 + Quadrupole Moments (Debye-Ang) + XX -47.6002 XY -1.0027 YY -43.8018 + XZ -11.6417 YZ -2.1432 ZZ -42.3493 + Octopole Moments (Debye-Ang^2) + XXX -21.3266 XXY 5.9020 XYY -0.2169 + YYY -5.3825 XXZ 2.0757 XYZ 3.1573 + YYZ 0.5197 XZZ -7.1522 YZZ -2.8900 + ZZZ 3.5134 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1120.0031 XXXY 52.4656 XXYY -226.2862 + XYYY -1.5311 YYYY -319.3807 XXXZ -139.4154 + XXYZ -22.3244 XYYZ -5.7368 YYYZ -5.0181 + XXZZ -187.3344 XYZZ 5.3051 YYZZ -65.4778 + XZZZ -15.0591 YZZZ -10.1563 ZZZZ -123.3464 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0018379 0.0004062 0.0031369 0.0018728 -0.0008309 -0.0006619 + 2 -0.0010574 0.0034066 0.0001516 0.0013133 -0.0006794 -0.0004867 + 3 0.0041026 -0.0022450 -0.0023508 0.0013792 -0.0000986 -0.0003681 + 7 8 9 10 11 12 + 1 -0.0001187 0.0000665 -0.0001893 -0.0009802 -0.0006481 0.0000704 + 2 -0.0003544 -0.0000407 0.0002259 -0.0008600 -0.0008046 -0.0005413 + 3 -0.0002312 0.0001011 0.0000451 0.0000227 -0.0000275 0.0000276 + 13 14 15 16 17 18 + 1 -0.0006165 0.0002259 -0.0000785 0.0000524 0.0002395 -0.0001084 + 2 0.0003750 -0.0004057 -0.0002112 -0.0000583 0.0000025 0.0000248 + 3 -0.0003562 -0.0002720 -0.0000139 0.0000206 0.0001176 0.0001467 + Max gradient component = 4.103E-03 + RMS gradient = 1.115E-03 + Gradient time: CPU 101.91 s wall 6.41 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.582577 G.B = -0.005231 + IRC --- bisector search: b = 0.017396 E = -384.582560 G.B = 0.007093 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 7.336785439034958E-003 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3728559249 -1.1562677774 0.4795212305 + 2 O -2.7281041040 -0.2693961414 -0.5708202248 + 3 H -3.0729609870 -0.9931833066 1.1187199255 + 4 H -2.1020176554 0.4734675153 -0.4173366617 + 5 C -0.8091330415 1.7344232745 0.0429388851 + 6 C 0.2675709440 0.8210794318 0.4941434069 + 7 C 0.8306723924 -0.0896963114 -0.5941606190 + 8 C 2.0465197402 -0.8711886309 -0.1208104955 + 9 O 3.1152389743 -0.0391187783 0.2919148634 + 10 H -0.7975735198 2.1452982191 -0.9607943163 + 11 H -1.4404917589 2.2306717491 0.7704672977 + 12 H -0.0886009873 0.2079188462 1.3280318667 + 13 H 1.0914134998 1.4241273665 0.9021535079 + 14 H 0.0660813318 -0.7979757135 -0.9247331698 + 15 H 1.1060263630 0.5084010771 -1.4712935209 + 16 H 1.7863414295 -1.4713662182 0.7534291598 + 17 H 2.3739762285 -1.5633670712 -0.9052559931 + 18 H 3.4222223220 0.4587284801 -0.4674470986 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 317.68692474 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6460 shell pairs + There are 35148 function pairs ( 44274 Cartesian) + Smallest overlap matrix eigenvalue = 1.85E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5825704353 2.53e-05 + 2 -384.5825941847 6.05e-06 + 3 -384.5825945659 7.06e-06 + 4 -384.5825958507 8.51e-07 + 5 -384.5825958852 2.66e-07 + 6 -384.5825958886 9.13e-08 + 7 -384.5825958892 2.88e-08 + 8 -384.5825958893 1.37e-08 + 9 -384.5825958893 6.46e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 276.34s wall 17.00s + = 0.754858173 + SCF energy in the final basis set = -384.5825958893 + Total energy in the final basis set = -384.5825958893 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3025 -19.2954 -19.2485 -10.3272 -10.3075 -10.2895 -10.2832 -1.2282 + -1.1272 -0.9875 -0.9084 -0.8288 -0.7356 -0.6894 -0.6300 -0.5929 + -0.5868 -0.5578 -0.5493 -0.5338 -0.5142 -0.4968 -0.4688 -0.4491 + -0.4324 -0.4097 -0.3947 -0.3735 -0.3645 -0.3036 + -- Virtual -- + 0.0997 0.1073 0.1207 0.1453 0.1490 0.1592 0.1770 0.1926 + 0.1960 0.2045 0.2079 0.2189 0.2422 0.2569 0.2767 0.2992 + 0.3074 0.3131 0.3315 0.3417 0.3825 0.3840 0.4162 0.4380 + 0.4415 0.4475 0.4635 0.4682 0.4767 0.4839 0.4994 0.5018 + 0.5092 0.5148 0.5263 0.5362 0.5423 0.5569 0.5662 0.5808 + 0.5948 0.6002 0.6169 0.6461 0.6527 0.6680 0.6722 0.6991 + 0.7154 0.7309 0.7534 0.7690 0.7792 0.8416 0.8513 0.8935 + 0.9033 0.9137 0.9295 0.9384 0.9649 0.9745 1.0375 1.0486 + 1.0902 1.0931 1.1595 1.1882 1.2020 1.2109 1.2367 1.2580 + 1.2767 1.2773 1.2870 1.3159 1.3725 1.4126 1.4346 1.4715 + 1.5306 1.5546 1.5620 1.5734 1.6175 1.6383 1.6566 1.6649 + 1.6798 1.6929 1.6987 1.7308 1.7438 1.7716 1.8043 1.8202 + 1.8501 1.8623 1.8695 1.8782 1.9175 1.9308 1.9329 1.9781 + 1.9880 1.9969 2.0287 2.0589 2.0736 2.0972 2.1202 2.1290 + 2.1685 2.1749 2.1945 2.2351 2.2484 2.3146 2.3226 2.3354 + 2.3431 2.3539 2.3735 2.3913 2.4085 2.4290 2.4689 2.4779 + 2.5108 2.5235 2.5353 2.5698 2.5775 2.6141 2.6303 2.6490 + 2.6694 2.6927 2.7025 2.7259 2.7465 2.7522 2.7703 2.7758 + 2.7855 2.8076 2.8207 2.8485 2.8526 2.8916 2.9261 2.9351 + 2.9496 2.9835 3.0079 3.0729 3.0858 3.1163 3.1242 3.1362 + 3.1736 3.1754 3.2051 3.2367 3.2379 3.2779 3.3077 3.3243 + 3.3322 3.3542 3.3693 3.3824 3.4107 3.4453 3.4826 3.4952 + 3.5341 3.5914 3.5962 3.6293 3.6482 3.6737 3.7239 3.7646 + 3.8173 3.8380 3.8684 3.9452 3.9611 3.9762 3.9918 4.0700 + 4.0864 4.1516 4.1753 4.1986 4.2182 4.2864 4.3431 4.4260 + 4.5432 4.5707 4.6212 4.6435 4.6720 4.7360 4.8103 4.8446 + 4.8543 4.9060 4.9360 4.9508 4.9661 5.0761 5.1883 5.3480 + 5.3961 5.4347 5.4926 5.5366 5.5606 5.5685 5.8365 5.8741 + 5.9443 5.9650 6.0055 6.1948 6.2947 6.3891 6.3937 6.4262 + 6.4370 6.4598 6.5297 6.5456 6.7776 6.8356 6.8733 6.8785 + 7.0618 7.1137 7.1952 7.2354 7.3538 8.1769 22.3522 22.4993 + 22.5820 22.6175 43.4890 43.8716 43.8819 + + Beta MOs + -- Occupied -- +-19.3025 -19.2932 -19.2484 -10.3273 -10.2968 -10.2900 -10.2830 -1.2254 + -1.1270 -0.9835 -0.9002 -0.8153 -0.7228 -0.6796 -0.6254 -0.5917 + -0.5807 -0.5540 -0.5445 -0.5278 -0.5114 -0.4894 -0.4610 -0.4452 + -0.4274 -0.4083 -0.3896 -0.3700 -0.3625 + -- Virtual -- + -0.0130 0.0999 0.1077 0.1244 0.1471 0.1494 0.1614 0.1797 + 0.1941 0.1964 0.2045 0.2082 0.2206 0.2436 0.2624 0.2798 + 0.3011 0.3097 0.3133 0.3382 0.3576 0.3841 0.3879 0.4206 + 0.4408 0.4430 0.4540 0.4660 0.4691 0.4776 0.4859 0.5010 + 0.5052 0.5156 0.5200 0.5287 0.5371 0.5463 0.5579 0.5681 + 0.5841 0.5970 0.6021 0.6179 0.6487 0.6542 0.6695 0.6734 + 0.7007 0.7177 0.7325 0.7563 0.7797 0.7843 0.8447 0.8539 + 0.8963 0.9048 0.9163 0.9343 0.9419 0.9718 0.9792 1.0400 + 1.0511 1.0947 1.1009 1.1678 1.1906 1.2060 1.2124 1.2425 + 1.2611 1.2782 1.2804 1.2896 1.3196 1.3753 1.4165 1.4360 + 1.4718 1.5342 1.5588 1.5755 1.6057 1.6244 1.6398 1.6587 + 1.6668 1.6839 1.6958 1.6996 1.7319 1.7459 1.7754 1.8058 + 1.8234 1.8517 1.8669 1.8712 1.8806 1.9218 1.9321 1.9357 + 1.9818 1.9897 1.9992 2.0316 2.0608 2.0750 2.1047 2.1234 + 2.1364 2.1729 2.1790 2.1967 2.2400 2.2518 2.3164 2.3246 + 2.3402 2.3465 2.3557 2.3773 2.4003 2.4117 2.4339 2.4711 + 2.4815 2.5136 2.5271 2.5369 2.5709 2.5817 2.6172 2.6315 + 2.6566 2.6757 2.6961 2.7122 2.7275 2.7484 2.7567 2.7721 + 2.7794 2.7889 2.8123 2.8231 2.8527 2.8586 2.8957 2.9376 + 2.9403 2.9547 2.9880 3.0096 3.0824 3.0911 3.1291 3.1404 + 3.1532 3.1771 3.1807 3.2145 3.2382 3.2572 3.2918 3.3242 + 3.3295 3.3426 3.3628 3.3772 3.3957 3.4150 3.4475 3.4888 + 3.5027 3.5391 3.5980 3.6064 3.6346 3.6532 3.6854 3.7365 + 3.7727 3.8191 3.8418 3.8749 3.9536 3.9647 3.9778 4.0007 + 4.0727 4.0945 4.1575 4.1815 4.2012 4.2283 4.2948 4.3478 + 4.4281 4.5526 4.5764 4.6234 4.6470 4.6743 4.7370 4.8179 + 4.8494 4.8581 4.9073 4.9371 4.9519 4.9675 5.0824 5.1911 + 5.3482 5.3981 5.4349 5.4951 5.5393 5.5609 5.5709 5.8366 + 5.8743 5.9458 5.9668 6.0055 6.1969 6.3011 6.3895 6.3967 + 6.4283 6.4389 6.4625 6.5330 6.5459 6.7778 6.8369 6.8737 + 6.8816 7.0619 7.1162 7.1975 7.2355 7.3566 8.1779 22.3688 + 22.5007 22.5820 22.6180 43.4896 43.8717 43.8834 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.336007 0.001731 + 2 O -0.317008 0.057556 + 3 H 0.333317 0.000046 + 4 H 0.316006 0.007138 + 5 C -0.437244 0.935213 + 6 C -0.132625 -0.060199 + 7 C -0.268482 0.017291 + 8 C 0.007803 -0.001124 + 9 O -0.475484 0.001953 + 10 H 0.166154 -0.019942 + 11 H 0.167896 -0.021312 + 12 H 0.115241 0.018848 + 13 H 0.126941 0.063142 + 14 H 0.132705 -0.000163 + 15 H 0.094575 -0.000709 + 16 H 0.096081 0.000014 + 17 H 0.101858 0.000484 + 18 H 0.308272 0.000031 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0425 Y 1.6315 Z 0.1203 + Tot 1.6365 + Quadrupole Moments (Debye-Ang) + XX -47.5820 XY -0.9924 YY -43.8039 + XZ -11.6486 YZ -2.1436 ZZ -42.3481 + Octopole Moments (Debye-Ang^2) + XXX -21.4516 XXY 5.8799 XYY -0.2379 + YYY -5.4129 XXZ 2.1002 XYZ 3.1623 + YYZ 0.5193 XZZ -7.1646 YZZ -2.8949 + ZZZ 3.5101 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1119.6010 XXXY 52.5032 XXYY -226.2084 + XYYY -1.5150 YYYY -319.3480 XXXZ -139.5003 + XXYZ -22.3663 XYYZ -5.7342 YYYZ -5.0950 + XXZZ -187.2821 XYZZ 5.3017 YYZZ -65.4457 + XZZZ -15.0444 YZZZ -10.2238 ZZZZ -123.1942 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003266 0.0015917 0.0007246 0.0015501 -0.0007639 -0.0003392 + 2 0.0008064 0.0012749 0.0007971 0.0009142 -0.0008009 -0.0004041 + 3 -0.0009420 0.0009216 -0.0003803 0.0012713 -0.0000495 -0.0001219 + 7 8 9 10 11 12 + 1 -0.0000826 0.0000013 -0.0001825 -0.0009881 -0.0007102 0.0000732 + 2 -0.0002580 -0.0000316 0.0002108 -0.0007879 -0.0007449 -0.0004809 + 3 -0.0000942 0.0000428 0.0001354 -0.0001085 0.0000415 -0.0000625 + 13 14 15 16 17 18 + 1 -0.0008526 0.0001486 -0.0000593 0.0000525 0.0002490 -0.0000860 + 2 0.0002088 -0.0005000 -0.0001921 -0.0000665 -0.0000085 0.0000633 + 3 -0.0004857 -0.0003281 -0.0000787 0.0000419 0.0001169 0.0000801 + Max gradient component = 1.592E-03 + RMS gradient = 5.925E-04 + Gradient time: CPU 101.98 s wall 6.41 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 12 E= -384.582596 |G|= 0.004354 S_lin= 0.7936 S_tot= 0.9039 + ------------------------------------------------------------------------ + IRC -- convergence criterion reached. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3854380023 -1.1518176397 0.4435466389 + 2 O -2.6444461721 -0.2014051514 -0.5374958459 + 3 H -3.0476594305 -0.9565716542 1.1163861757 + 4 H -1.8922768568 0.6667394922 -0.3164333632 + 5 C -0.9503614480 1.5856949874 0.0046802619 + 6 C 0.2231743778 0.7864349855 0.4800154416 + 7 C 0.8275839103 -0.1056340454 -0.5976859742 + 8 C 2.0480311106 -0.8741944775 -0.1188447429 + 9 O 3.1103891743 -0.0345005320 0.2954502105 + 10 H -0.8258000802 2.1044624847 -0.9450675512 + 11 H -1.4571205358 2.1896529610 0.7543799559 + 12 H -0.0747185382 0.1702884296 1.3342336202 + 13 H 0.9936946928 1.4707029099 0.8575720410 + 14 H 0.0762911692 -0.8206693226 -0.9430225659 + 15 H 1.1028420107 0.5032183107 -1.4676672840 + 16 H 1.7897430557 -1.4749856180 0.7555518730 + 17 H 2.3817268444 -1.5654451855 -0.9017703640 + 18 H 3.4186699648 0.4605850774 -0.4651604839 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.93968297 hartrees + There are 30 alpha and 29 beta electrons + Starting direction for rxn path = 1 + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000108 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6485 shell pairs + There are 35283 function pairs ( 44433 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5140049867 8.97e-04 + 2 -384.5582679973 4.52e-04 + 3 -384.5644058404 3.61e-04 + 4 -384.5700675216 1.06e-04 + 5 -384.5712800686 7.32e-05 + 6 -384.5719352699 2.10e-05 + 7 -384.5720480186 7.76e-06 + 8 -384.5720571044 2.99e-06 + 9 -384.5720581189 1.02e-06 + 10 -384.5720583116 4.88e-07 + 11 -384.5720583531 2.82e-07 + 12 -384.5720583707 1.56e-07 + 13 -384.5720583780 7.78e-08 + 14 -384.5720583800 3.64e-08 + 15 -384.5720583804 1.46e-08 + 16 -384.5720583805 5.98e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 544.46s wall 34.00s + = 0.758688366 + SCF energy in the final basis set = -384.5720583805 + Total energy in the final basis set = -384.5720583805 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3146 -19.3075 -19.2467 -10.3255 -10.3037 -10.2870 -10.2801 -1.2410 + -1.1253 -0.9741 -0.9063 -0.8289 -0.7377 -0.6893 -0.6333 -0.5955 + -0.5907 -0.5531 -0.5456 -0.5318 -0.5232 -0.4934 -0.4629 -0.4451 + -0.4313 -0.4134 -0.4032 -0.3783 -0.3612 -0.3154 + -- Virtual -- + 0.1000 0.1090 0.1261 0.1493 0.1505 0.1610 0.1804 0.1958 + 0.1984 0.2046 0.2100 0.2193 0.2469 0.2692 0.2836 0.2949 + 0.3122 0.3163 0.3305 0.3499 0.3822 0.3898 0.4157 0.4336 + 0.4429 0.4551 0.4624 0.4736 0.4777 0.4906 0.4985 0.5028 + 0.5162 0.5195 0.5263 0.5377 0.5449 0.5539 0.5622 0.5806 + 0.5888 0.5994 0.6260 0.6446 0.6526 0.6628 0.6740 0.6935 + 0.7184 0.7385 0.7527 0.7722 0.7919 0.8427 0.8691 0.8945 + 0.9005 0.9150 0.9455 0.9510 0.9668 0.9772 1.0467 1.0610 + 1.0869 1.1078 1.1596 1.2014 1.2205 1.2255 1.2457 1.2605 + 1.2742 1.2876 1.2937 1.3216 1.3705 1.4195 1.4497 1.4760 + 1.5385 1.5549 1.5819 1.6225 1.6379 1.6535 1.6613 1.6696 + 1.6837 1.6903 1.7201 1.7317 1.7397 1.7647 1.8078 1.8281 + 1.8431 1.8470 1.8837 1.8916 1.9180 1.9331 1.9504 1.9646 + 1.9908 2.0108 2.0407 2.0595 2.0703 2.1192 2.1287 2.1534 + 2.1764 2.1856 2.2234 2.2484 2.2876 2.3214 2.3340 2.3385 + 2.3721 2.3817 2.3945 2.4100 2.4173 2.4728 2.4972 2.5092 + 2.5386 2.5461 2.5617 2.5744 2.6111 2.6323 2.6456 2.6707 + 2.6880 2.7001 2.7178 2.7354 2.7454 2.7601 2.7719 2.7818 + 2.7924 2.8112 2.8232 2.8454 2.8788 2.9007 2.9161 2.9500 + 2.9834 3.0109 3.0139 3.0773 3.1244 3.1385 3.1426 3.1646 + 3.1720 3.2138 3.2306 3.2426 3.2880 3.2990 3.3202 3.3330 + 3.3707 3.3849 3.4096 3.4313 3.4552 3.4900 3.5181 3.5228 + 3.5499 3.5955 3.5978 3.6227 3.6643 3.6936 3.7821 3.8070 + 3.8251 3.8339 3.9399 3.9470 3.9678 3.9857 4.0402 4.0658 + 4.1043 4.1409 4.2019 4.2337 4.2418 4.3089 4.3666 4.4472 + 4.5283 4.5861 4.6218 4.6405 4.6733 4.7428 4.7808 4.8171 + 4.8472 4.8818 4.9173 4.9485 4.9583 5.1123 5.1360 5.3457 + 5.3536 5.4285 5.4371 5.5464 5.5617 5.5640 5.8375 5.8754 + 5.9731 6.0068 6.0271 6.1757 6.2253 6.3679 6.3912 6.4293 + 6.4540 6.4610 6.5122 6.5480 6.7781 6.8292 6.8498 6.8751 + 7.0617 7.1343 7.1949 7.2360 7.3414 8.2848 22.3901 22.5114 + 22.5848 22.6136 43.5187 43.8715 43.9116 + + Beta MOs + -- Occupied -- +-19.3131 -19.2964 -19.2467 -10.3256 -10.2959 -10.2872 -10.2800 -1.2273 + -1.1252 -0.9531 -0.8999 -0.8190 -0.7282 -0.6831 -0.6211 -0.5899 + -0.5774 -0.5443 -0.5410 -0.5253 -0.5090 -0.4850 -0.4571 -0.4415 + -0.4256 -0.4073 -0.3768 -0.3650 -0.3596 + -- Virtual -- + -0.0454 0.1012 0.1097 0.1297 0.1508 0.1516 0.1654 0.1841 + 0.1974 0.1994 0.2051 0.2104 0.2204 0.2473 0.2718 0.2866 + 0.2998 0.3128 0.3196 0.3339 0.3583 0.3836 0.3925 0.4170 + 0.4360 0.4438 0.4590 0.4636 0.4744 0.4832 0.4972 0.5017 + 0.5078 0.5192 0.5276 0.5295 0.5389 0.5506 0.5583 0.5643 + 0.5830 0.5924 0.6009 0.6282 0.6464 0.6538 0.6644 0.6767 + 0.6944 0.7191 0.7420 0.7557 0.7773 0.7969 0.8439 0.8748 + 0.8959 0.9030 0.9171 0.9503 0.9554 0.9715 0.9801 1.0480 + 1.0632 1.0951 1.1099 1.1629 1.2037 1.2241 1.2275 1.2516 + 1.2644 1.2773 1.2893 1.2971 1.3280 1.3720 1.4226 1.4553 + 1.4763 1.5394 1.5569 1.5893 1.6261 1.6402 1.6593 1.6636 + 1.6725 1.6880 1.6928 1.7247 1.7396 1.7423 1.7758 1.8105 + 1.8345 1.8451 1.8494 1.8855 1.8967 1.9222 1.9350 1.9536 + 1.9689 1.9926 2.0126 2.0431 2.0652 2.0725 2.1233 2.1345 + 2.1566 2.1827 2.1886 2.2287 2.2532 2.2957 2.3234 2.3389 + 2.3409 2.3750 2.3836 2.4031 2.4143 2.4200 2.4776 2.4995 + 2.5111 2.5404 2.5507 2.5638 2.5782 2.6141 2.6361 2.6477 + 2.6723 2.6926 2.7059 2.7243 2.7391 2.7476 2.7650 2.7741 + 2.7846 2.7976 2.8133 2.8264 2.8498 2.8812 2.9082 2.9255 + 2.9513 2.9895 3.0137 3.0187 3.0837 3.1357 3.1427 3.1563 + 3.1729 3.1808 3.2201 3.2333 3.2480 3.2946 3.3035 3.3263 + 3.3371 3.3742 3.3910 3.4135 3.4348 3.4609 3.4968 3.5258 + 3.5295 3.5561 3.6003 3.6051 3.6274 3.6678 3.6986 3.7892 + 3.8113 3.8294 3.8374 3.9452 3.9587 3.9708 3.9877 4.0441 + 4.0755 4.1081 4.1519 4.2072 4.2385 4.2480 4.3173 4.3714 + 4.4499 4.5357 4.5908 4.6249 4.6421 4.6761 4.7435 4.7838 + 4.8229 4.8544 4.8890 4.9266 4.9521 4.9630 5.1196 5.1465 + 5.3499 5.3703 5.4366 5.4398 5.5588 5.5624 5.5741 5.8376 + 5.8755 5.9870 6.0068 6.0363 6.1984 6.2396 6.3871 6.3919 + 6.4521 6.4624 6.4707 6.5333 6.5482 6.7783 6.8505 6.8606 + 6.8753 7.0618 7.1524 7.2068 7.2361 7.3523 8.2911 22.4002 + 22.5135 22.5848 22.6138 43.5227 43.8716 43.9203 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.304293 0.053289 + 2 O -0.280871 0.370071 + 3 H 0.334764 -0.001465 + 4 H 0.281823 -0.031272 + 5 C -0.384835 0.592282 + 6 C -0.147410 -0.027387 + 7 C -0.262864 0.007895 + 8 C 0.010812 -0.001027 + 9 O -0.475953 0.001111 + 10 H 0.136950 -0.006858 + 11 H 0.146568 -0.008695 + 12 H 0.101851 0.009389 + 13 H 0.120077 0.042687 + 14 H 0.130696 0.000231 + 15 H 0.090392 -0.000454 + 16 H 0.094738 0.000053 + 17 H 0.099906 0.000123 + 18 H 0.307648 0.000026 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.1505 Y 1.3973 Z 0.2390 + Tot 1.4256 + Quadrupole Moments (Debye-Ang) + XX -46.9955 XY 0.0144 YY -43.2029 + XZ -11.7506 YZ -1.9256 ZZ -42.3569 + Octopole Moments (Debye-Ang^2) + XXX -23.5926 XXY 3.7829 XYY 0.3565 + YYY -2.1073 XXZ 1.4786 XYZ 2.4014 + YYZ 0.8692 XZZ -7.1561 YZZ -2.7945 + ZZZ 4.3219 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1095.7550 XXXY 64.8698 XXYY -222.3303 + XYYY 6.9233 YYYY -293.1092 XXXZ -133.4944 + XXYZ -19.9837 XYYZ -5.0344 YYYZ -3.1024 + XXZZ -183.8593 XYZZ 8.5489 YYZZ -62.0485 + XZZZ -13.5295 YZZZ -8.2043 ZZZZ -120.2408 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000011 0.0000043 -0.0000034 0.0000009 -0.0000042 -0.0000081 + 2 -0.0000033 -0.0000108 -0.0000034 -0.0000061 -0.0000021 0.0000012 + 3 -0.0000067 -0.0000140 -0.0000128 -0.0000146 -0.0000137 -0.0000023 + 7 8 9 10 11 12 + 1 0.0000079 0.0000023 -0.0000012 -0.0000001 -0.0000092 -0.0000082 + 2 0.0000022 0.0000056 0.0000104 -0.0000075 -0.0000019 0.0000038 + 3 0.0000065 0.0000148 0.0000165 -0.0000136 -0.0000170 -0.0000024 + 13 14 15 16 17 18 + 1 -0.0000081 0.0000085 0.0000057 0.0000016 0.0000092 0.0000012 + 2 0.0000062 -0.0000051 -0.0000040 0.0000075 0.0000009 0.0000063 + 3 0.0000002 0.0000021 0.0000037 0.0000158 0.0000205 0.0000168 + Max gradient component = 2.054E-05 + RMS gradient = 8.573E-06 + Gradient time: CPU 104.96 s wall 6.60 s + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 1 E= -384.572058 |G|= 0.000063 S_lin= 0.0000 S_tot= 0.0000 + ------------------------------------------------------------------------ + IRC -- neg. force constant = -0.228359781287218 + IRC -- max trans/rot const = 6.125861433364770E-005 + First IRC step, with rxn. path sign = 1 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3910714678 -1.1531199451 0.4388234505 + 2 O -2.6587885905 -0.2283706419 -0.5371388394 + 3 H -3.0469606890 -0.9567784577 1.1187503958 + 4 H -1.8517037316 0.7154817551 -0.3069360751 + 5 C -0.9747207729 1.5637027012 -0.0037161684 + 6 C 0.2220941640 0.7872434477 0.4797621647 + 7 C 0.8275935698 -0.1053902018 -0.5969321159 + 8 C 2.0480265063 -0.8742234087 -0.1189449771 + 9 O 3.1107559875 -0.0348720775 0.2953998758 + 10 H -0.8242879542 2.1053131438 -0.9411955385 + 11 H -1.4537524461 2.1897134875 0.7519862034 + 12 H -0.0737604344 0.1696434268 1.3342499998 + 13 H 0.9914899504 1.4715664356 0.8565682850 + 14 H 0.0765205664 -0.8206540254 -0.9432058837 + 15 H 1.1027294379 0.5031400173 -1.4674669836 + 16 H 1.7898235501 -1.4749772060 0.7556020447 + 17 H 2.3818837498 -1.5655682927 -0.9018252183 + 18 H 3.4184538514 0.4607058536 -0.4651125760 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.97391473 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000109 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6483 shell pairs + There are 35255 function pairs ( 44394 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5662008336 2.93e-04 + 2 -384.5721424239 1.72e-04 + 3 -384.5733847415 1.13e-04 + 4 -384.5742641972 4.81e-05 + 5 -384.5745309364 3.53e-05 + 6 -384.5746591578 7.53e-06 + 7 -384.5746725851 3.17e-06 + 8 -384.5746739105 1.38e-06 + 9 -384.5746742287 6.07e-07 + 10 -384.5746743441 3.90e-07 + 11 -384.5746743903 2.65e-07 + 12 -384.5746744219 1.48e-07 + 13 -384.5746744337 7.05e-08 + 14 -384.5746744355 2.61e-08 + 15 -384.5746744356 7.34e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 508.09s wall 32.00s + = 0.757847344 + SCF energy in the final basis set = -384.5746744356 + Total energy in the final basis set = -384.5746744356 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3336 -19.3231 -19.2443 -10.3231 -10.2899 -10.2807 -10.2766 -1.2643 + -1.1228 -0.9786 -0.9000 -0.8235 -0.7337 -0.6854 -0.6414 -0.6046 + -0.5872 -0.5526 -0.5474 -0.5385 -0.5188 -0.4902 -0.4549 -0.4404 + -0.4311 -0.4179 -0.4029 -0.3878 -0.3584 -0.3271 + -- Virtual -- + 0.0972 0.1101 0.1298 0.1510 0.1526 0.1611 0.1838 0.1995 + 0.2013 0.2081 0.2106 0.2204 0.2499 0.2721 0.2850 0.2962 + 0.3156 0.3188 0.3346 0.3544 0.3833 0.3917 0.4149 0.4349 + 0.4449 0.4568 0.4617 0.4697 0.4829 0.4957 0.5009 0.5049 + 0.5193 0.5243 0.5285 0.5393 0.5464 0.5543 0.5613 0.5784 + 0.5907 0.6011 0.6248 0.6434 0.6539 0.6637 0.6705 0.6940 + 0.7201 0.7366 0.7497 0.7730 0.7958 0.8417 0.8728 0.8961 + 0.9044 0.9175 0.9472 0.9569 0.9682 0.9790 1.0502 1.0671 + 1.0879 1.1109 1.1646 1.2044 1.2228 1.2294 1.2466 1.2594 + 1.2766 1.2908 1.2949 1.3227 1.3734 1.4123 1.4606 1.4781 + 1.5414 1.5572 1.5897 1.6279 1.6419 1.6564 1.6641 1.6697 + 1.6811 1.6920 1.7221 1.7331 1.7429 1.7644 1.8110 1.8260 + 1.8440 1.8500 1.8847 1.8939 1.9155 1.9336 1.9553 1.9654 + 1.9917 2.0152 2.0416 2.0618 2.0724 2.1240 2.1321 2.1534 + 2.1747 2.1870 2.2176 2.2552 2.2936 2.3235 2.3314 2.3416 + 2.3772 2.3852 2.3932 2.4132 2.4224 2.4762 2.5019 2.5142 + 2.5408 2.5489 2.5668 2.5766 2.6123 2.6356 2.6483 2.6748 + 2.6819 2.6984 2.7145 2.7388 2.7491 2.7598 2.7747 2.7865 + 2.7947 2.8083 2.8215 2.8480 2.8823 2.8916 2.9072 2.9543 + 2.9769 3.0115 3.0207 3.0887 3.1274 3.1411 3.1517 3.1622 + 3.1721 3.2196 3.2342 3.2427 3.2990 3.3076 3.3274 3.3325 + 3.3764 3.3932 3.4173 3.4399 3.4698 3.4871 3.5199 3.5323 + 3.5572 3.5942 3.6012 3.6267 3.6714 3.6947 3.7917 3.8050 + 3.8260 3.8344 3.9453 3.9587 3.9738 3.9897 4.0398 4.0657 + 4.1091 4.1443 4.2115 4.2416 4.2548 4.3270 4.3757 4.4534 + 4.5107 4.5930 4.6235 4.6454 4.6758 4.7437 4.7759 4.8104 + 4.8307 4.8603 4.8816 4.9422 4.9611 5.0815 5.1291 5.3023 + 5.3533 5.3997 5.4395 5.5380 5.5637 5.5658 5.8395 5.8775 + 5.8958 6.0091 6.0431 6.1467 6.2077 6.3402 6.3935 6.4123 + 6.4534 6.4566 6.4904 6.5503 6.7804 6.8029 6.8421 6.8774 + 7.0640 7.1228 7.2043 7.2383 7.3472 8.3459 22.4163 22.5172 + 22.5862 22.6128 43.5080 43.8734 43.8930 + + Beta MOs + -- Occupied -- +-19.3307 -19.3086 -19.2442 -10.3231 -10.2842 -10.2808 -10.2766 -1.2454 + -1.1227 -0.9498 -0.8955 -0.8161 -0.7265 -0.6804 -0.6299 -0.5867 + -0.5783 -0.5443 -0.5368 -0.5267 -0.5101 -0.4820 -0.4503 -0.4358 + -0.4225 -0.4048 -0.3824 -0.3706 -0.3567 + -- Virtual -- + -0.0516 0.0990 0.1105 0.1332 0.1529 0.1531 0.1676 0.1874 + 0.2007 0.2025 0.2087 0.2111 0.2213 0.2503 0.2743 0.2877 + 0.3001 0.3161 0.3214 0.3369 0.3611 0.3846 0.3938 0.4161 + 0.4365 0.4455 0.4597 0.4639 0.4705 0.4861 0.5009 0.5029 + 0.5113 0.5212 0.5289 0.5348 0.5403 0.5513 0.5586 0.5638 + 0.5809 0.5938 0.6023 0.6276 0.6459 0.6548 0.6651 0.6736 + 0.6947 0.7209 0.7405 0.7525 0.7763 0.7997 0.8431 0.8768 + 0.8972 0.9068 0.9193 0.9513 0.9610 0.9718 0.9814 1.0513 + 1.0688 1.0935 1.1128 1.1671 1.2065 1.2261 1.2309 1.2508 + 1.2633 1.2786 1.2925 1.2982 1.3324 1.3744 1.4162 1.4686 + 1.4783 1.5419 1.5589 1.5951 1.6305 1.6434 1.6612 1.6658 + 1.6722 1.6846 1.6936 1.7252 1.7398 1.7449 1.7753 1.8134 + 1.8339 1.8463 1.8512 1.8871 1.8995 1.9198 1.9350 1.9580 + 1.9693 1.9933 2.0166 2.0433 2.0676 2.0742 2.1284 2.1399 + 2.1559 2.1816 2.1905 2.2231 2.2598 2.3003 2.3253 2.3374 + 2.3428 2.3791 2.3875 2.4032 2.4164 2.4271 2.4811 2.5038 + 2.5159 2.5426 2.5532 2.5685 2.5801 2.6155 2.6393 2.6503 + 2.6773 2.6855 2.7044 2.7211 2.7414 2.7514 2.7638 2.7782 + 2.7885 2.7992 2.8118 2.8243 2.8519 2.8851 2.8980 2.9158 + 2.9552 2.9850 3.0138 3.0243 3.0927 3.1367 3.1535 3.1583 + 3.1713 3.1776 3.2246 3.2374 3.2453 3.3028 3.3119 3.3319 + 3.3349 3.3786 3.3978 3.4201 3.4429 3.4731 3.4939 3.5282 + 3.5354 3.5619 3.6009 3.6033 3.6303 3.6738 3.6987 3.7967 + 3.8086 3.8300 3.8378 3.9482 3.9671 3.9759 3.9913 4.0424 + 4.0739 4.1114 4.1527 4.2155 4.2451 4.2634 4.3342 4.3796 + 4.4564 4.5164 4.5966 4.6259 4.6467 4.6778 4.7445 4.7784 + 4.8177 4.8392 4.8691 4.8952 4.9526 4.9631 5.0986 5.1327 + 5.3355 5.3538 5.4116 5.4396 5.5557 5.5645 5.5802 5.8397 + 5.8776 5.9239 6.0091 6.0540 6.1794 6.2177 6.3700 6.3937 + 6.4466 6.4632 6.4706 6.5186 6.5505 6.7805 6.8417 6.8517 + 6.8776 7.0641 7.1506 7.2163 7.2384 7.3611 8.3550 22.4228 + 22.5192 22.5862 22.6129 43.5142 43.8736 43.9047 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.271509 0.102584 + 2 O -0.234390 0.511922 + 3 H 0.339765 -0.002884 + 4 H 0.237627 -0.034229 + 5 C -0.377931 0.409648 + 6 C -0.147630 -0.018185 + 7 C -0.259128 0.004809 + 8 C 0.014032 -0.000741 + 9 O -0.476183 0.000746 + 10 H 0.124023 -0.004193 + 11 H 0.134269 -0.005497 + 12 H 0.091746 0.006145 + 13 H 0.115223 0.029827 + 14 H 0.123499 0.000219 + 15 H 0.089346 -0.000299 + 16 H 0.092114 0.000049 + 17 H 0.097812 0.000061 + 18 H 0.307314 0.000016 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7070 Y 0.8472 Z 0.2372 + Tot 1.1287 + Quadrupole Moments (Debye-Ang) + XX -45.4262 XY 1.1101 YY -43.6020 + XZ -11.7097 YZ -1.9988 ZZ -42.3582 + Octopole Moments (Debye-Ang^2) + XXX -29.3269 XXY 1.7196 XYY 0.3067 + YYY -3.2379 XXZ 1.1540 XYZ 2.4769 + YYZ 1.0625 XZZ -7.7036 YZZ -3.0621 + ZZZ 4.4645 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1082.1073 XXXY 70.4302 XXYY -222.1306 + XYYY 9.4631 YYYY -294.3226 XXXZ -132.0878 + XXYZ -20.4558 XYYZ -5.3113 YYYZ -3.3205 + XXZZ -182.6009 XYZZ 9.2028 YYZZ -62.4433 + XZZZ -13.7184 YZZZ -8.3762 ZZZZ -120.3096 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0024102 0.0089156 -0.0001366 -0.0168781 0.0074219 0.0003497 + 2 -0.0005638 0.0156099 0.0000556 -0.0202325 0.0054510 -0.0005325 + 3 0.0030942 -0.0000739 -0.0011243 -0.0041718 0.0028096 -0.0000078 + 7 8 9 10 11 12 + 1 0.0000004 -0.0000002 -0.0001783 -0.0006587 -0.0016013 -0.0004789 + 2 -0.0001153 0.0000198 0.0002086 -0.0002456 0.0001915 0.0003198 + 3 -0.0004075 0.0000916 0.0000467 -0.0020538 0.0012731 -0.0000077 + 13 14 15 16 17 18 + 1 0.0008974 -0.0001232 0.0000646 -0.0000349 -0.0000822 0.0001123 + 2 -0.0002550 0.0000394 0.0000284 0.0000035 0.0000705 -0.0000533 + 3 0.0004641 0.0001265 -0.0000837 -0.0000169 0.0000502 -0.0000086 + Max gradient component = 2.023E-02 + RMS gradient = 4.626E-03 + Gradient time: CPU 104.87 s wall 6.59 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.572058 |G| = 0.000063 G.D1 = 0.000001 + IRC --- Point 2 E = -384.574674 |G| = 0.033994 G.D1 = -0.033212 + IRC --- Angle(G1/G2) = 12.31 Deg. Curvature = -0.2214 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.032166 + IRC --- chosen bisector length : B_len = 0.016083 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3910687392 -1.1518104979 0.4375725127 + 2 O -2.6620264773 -0.2331128018 -0.5372310062 + 3 H -3.0471506271 -0.9567399627 1.1188808967 + 4 H -1.8522847493 0.7147324535 -0.3068140512 + 5 C -0.9712063656 1.5683346493 -0.0027982532 + 6 C 0.2222259633 0.7874609714 0.4798979334 + 7 C 0.8275882303 -0.1053775518 -0.5968333044 + 8 C 2.0480290288 -0.8742320140 -0.1190017695 + 9 O 3.1107806923 -0.0349297917 0.2953704677 + 10 H -0.8242749771 2.1051745462 -0.9407336886 + 11 H -1.4535669240 2.1894595922 0.7516967665 + 12 H -0.0736804072 0.1695925384 1.3342508149 + 13 H 0.9915445516 1.4714324411 0.8565283658 + 14 H 0.0765497135 -0.8207077141 -0.9432619632 + 15 H 1.1027103242 0.5031460004 -1.4674694064 + 16 H 1.7898240125 -1.4749855349 0.7555966409 + 17 H 2.3819012126 -1.5655890172 -0.9018564507 + 18 H 3.4184307845 0.4607077054 -0.4651264615 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.95618744 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000109 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6483 shell pairs + There are 35255 function pairs ( 44394 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5746474300 2.77e-05 + 2 -384.5746818947 4.82e-06 + 3 -384.5746841907 1.70e-06 + 4 -384.5746844023 1.45e-06 + 5 -384.5746844895 5.05e-07 + 6 -384.5746845125 2.38e-07 + 7 -384.5746845223 1.19e-07 + 8 -384.5746845259 6.44e-08 + 9 -384.5746845273 4.54e-08 + 10 -384.5746845281 2.49e-08 + 11 -384.5746845284 1.22e-08 + 12 -384.5746845285 5.21e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 373.04s wall 23.00s + = 0.757969020 + SCF energy in the final basis set = -384.5746845285 + Total energy in the final basis set = -384.5746845285 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3338 -19.3227 -19.2443 -10.3231 -10.2897 -10.2807 -10.2767 -1.2663 + -1.1228 -0.9772 -0.9000 -0.8235 -0.7336 -0.6853 -0.6418 -0.6048 + -0.5872 -0.5528 -0.5480 -0.5386 -0.5192 -0.4903 -0.4551 -0.4405 + -0.4309 -0.4176 -0.4028 -0.3870 -0.3585 -0.3264 + -- Virtual -- + 0.0975 0.1101 0.1305 0.1515 0.1526 0.1623 0.1843 0.1998 + 0.2013 0.2082 0.2106 0.2204 0.2499 0.2716 0.2852 0.2960 + 0.3156 0.3186 0.3346 0.3546 0.3834 0.3916 0.4151 0.4350 + 0.4449 0.4565 0.4615 0.4696 0.4823 0.4950 0.5010 0.5048 + 0.5193 0.5238 0.5284 0.5393 0.5463 0.5545 0.5615 0.5786 + 0.5910 0.6010 0.6245 0.6434 0.6539 0.6637 0.6705 0.6940 + 0.7201 0.7365 0.7503 0.7729 0.7957 0.8421 0.8730 0.8963 + 0.9043 0.9175 0.9468 0.9564 0.9682 0.9790 1.0502 1.0668 + 1.0885 1.1106 1.1646 1.2045 1.2228 1.2289 1.2474 1.2595 + 1.2766 1.2910 1.2952 1.3224 1.3737 1.4126 1.4606 1.4782 + 1.5413 1.5574 1.5888 1.6276 1.6417 1.6555 1.6640 1.6690 + 1.6809 1.6922 1.7219 1.7327 1.7431 1.7630 1.8106 1.8256 + 1.8449 1.8499 1.8860 1.8953 1.9156 1.9337 1.9552 1.9663 + 1.9919 2.0151 2.0420 2.0612 2.0719 2.1234 2.1334 2.1528 + 2.1755 2.1871 2.2180 2.2546 2.2927 2.3236 2.3320 2.3419 + 2.3773 2.3847 2.3935 2.4131 2.4220 2.4768 2.5019 2.5144 + 2.5409 2.5487 2.5669 2.5764 2.6134 2.6361 2.6479 2.6755 + 2.6820 2.6980 2.7148 2.7391 2.7494 2.7606 2.7747 2.7861 + 2.7955 2.8085 2.8218 2.8486 2.8829 2.8924 2.9087 2.9542 + 2.9776 3.0115 3.0206 3.0874 3.1281 3.1396 3.1507 3.1616 + 3.1720 3.2185 3.2341 3.2433 3.2983 3.3065 3.3274 3.3332 + 3.3764 3.3928 3.4170 3.4390 3.4687 3.4871 3.5171 3.5317 + 3.5577 3.5946 3.6017 3.6254 3.6712 3.6950 3.7903 3.8045 + 3.8245 3.8345 3.9454 3.9551 3.9736 3.9895 4.0406 4.0648 + 4.1091 4.1453 4.2111 4.2404 4.2611 4.3258 4.3757 4.4528 + 4.5165 4.5927 4.6241 4.6451 4.6765 4.7441 4.7773 4.8100 + 4.8307 4.8596 4.8773 4.9437 4.9608 5.0769 5.1291 5.2997 + 5.3533 5.3985 5.4395 5.5415 5.5643 5.5697 5.8394 5.8776 + 5.8878 6.0091 6.0500 6.1520 6.2085 6.3394 6.3935 6.4147 + 6.4568 6.4588 6.4908 6.5503 6.7804 6.8028 6.8436 6.8774 + 7.0640 7.1266 7.2107 7.2384 7.3527 8.3628 22.4165 22.5171 + 22.5864 22.6133 43.5110 43.8734 43.8940 + + Beta MOs + -- Occupied -- +-19.3308 -19.3082 -19.2442 -10.3232 -10.2840 -10.2808 -10.2766 -1.2474 + -1.1227 -0.9484 -0.8955 -0.8161 -0.7265 -0.6803 -0.6303 -0.5868 + -0.5784 -0.5445 -0.5369 -0.5271 -0.5106 -0.4822 -0.4505 -0.4361 + -0.4226 -0.4048 -0.3814 -0.3697 -0.3567 + -- Virtual -- + -0.0514 0.0991 0.1105 0.1337 0.1529 0.1533 0.1690 0.1882 + 0.2009 0.2027 0.2087 0.2111 0.2213 0.2502 0.2740 0.2880 + 0.2999 0.3160 0.3213 0.3369 0.3615 0.3847 0.3938 0.4162 + 0.4366 0.4456 0.4596 0.4638 0.4704 0.4859 0.5006 0.5029 + 0.5110 0.5212 0.5289 0.5336 0.5403 0.5510 0.5584 0.5640 + 0.5811 0.5942 0.6022 0.6274 0.6458 0.6548 0.6650 0.6736 + 0.6947 0.7209 0.7405 0.7531 0.7762 0.7996 0.8434 0.8770 + 0.8974 0.9067 0.9193 0.9510 0.9604 0.9719 0.9814 1.0513 + 1.0684 1.0942 1.1125 1.1671 1.2065 1.2261 1.2304 1.2515 + 1.2633 1.2786 1.2926 1.2984 1.3320 1.3747 1.4165 1.4686 + 1.4784 1.5419 1.5591 1.5943 1.6303 1.6433 1.6608 1.6658 + 1.6717 1.6843 1.6939 1.7253 1.7393 1.7451 1.7738 1.8128 + 1.8332 1.8471 1.8511 1.8885 1.9006 1.9200 1.9350 1.9579 + 1.9702 1.9934 2.0165 2.0437 2.0669 2.0738 2.1278 2.1410 + 2.1553 2.1826 2.1905 2.2235 2.2592 2.3000 2.3254 2.3375 + 2.3434 2.3792 2.3870 2.4035 2.4163 2.4265 2.4816 2.5038 + 2.5160 2.5426 2.5531 2.5686 2.5799 2.6165 2.6398 2.6499 + 2.6779 2.6855 2.7044 2.7210 2.7417 2.7516 2.7648 2.7781 + 2.7883 2.8001 2.8119 2.8247 2.8525 2.8855 2.8990 2.9172 + 2.9552 2.9859 3.0137 3.0244 3.0916 3.1375 3.1517 3.1580 + 3.1708 3.1768 3.2238 3.2370 3.2460 3.3021 3.3108 3.3319 + 3.3356 3.3787 3.3974 3.4198 3.4420 3.4721 3.4942 3.5255 + 3.5348 3.5623 3.6014 3.6037 3.6288 3.6735 3.6990 3.7953 + 3.8082 3.8286 3.8377 3.9484 3.9636 3.9758 3.9910 4.0432 + 4.0727 4.1114 4.1537 4.2149 4.2440 4.2697 4.3329 4.3795 + 4.4557 4.5221 4.5962 4.6265 4.6464 4.6785 4.7449 4.7799 + 4.8180 4.8385 4.8682 4.8909 4.9541 4.9632 5.0938 5.1327 + 5.3331 5.3537 5.4103 5.4396 5.5593 5.5646 5.5847 5.8396 + 5.8776 5.9165 6.0092 6.0609 6.1841 6.2183 6.3695 6.3937 + 6.4491 6.4666 6.4728 6.5188 6.5505 6.7805 6.8422 6.8531 + 6.8776 7.0641 7.1544 7.2220 7.2384 7.3666 8.3719 22.4230 + 22.5192 22.5864 22.6135 43.5173 43.8736 43.9055 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.269878 0.104976 + 2 O -0.235082 0.510939 + 3 H 0.339666 -0.002959 + 4 H 0.236137 -0.035420 + 5 C -0.378728 0.409728 + 6 C -0.147250 -0.018366 + 7 C -0.259330 0.004839 + 8 C 0.014101 -0.000745 + 9 O -0.476131 0.000750 + 10 H 0.124628 -0.004413 + 11 H 0.134817 -0.005610 + 12 H 0.091896 0.006199 + 13 H 0.114998 0.030016 + 14 H 0.123523 0.000236 + 15 H 0.089410 -0.000299 + 16 H 0.092047 0.000050 + 17 H 0.097871 0.000063 + 18 H 0.307305 0.000017 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.7074 Y 0.8410 Z 0.2419 + Tot 1.1252 + Quadrupole Moments (Debye-Ang) + XX -45.4313 XY 1.1165 YY -43.5970 + XZ -11.7288 YZ -2.0025 ZZ -42.3542 + Octopole Moments (Debye-Ang^2) + XXX -29.3116 XXY 1.6927 XYY 0.2706 + YYY -3.2833 XXZ 1.2021 XYZ 2.4760 + YYZ 1.0567 XZZ -7.7048 YZZ -3.0572 + ZZZ 4.4694 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1082.5913 XXXY 70.3051 XXYY -222.1415 + XYYY 9.3016 YYYY -294.7502 XXXZ -132.3072 + XXYZ -20.4832 XYYZ -5.3327 YYYZ -3.4250 + XXZZ -182.6760 XYZZ 9.1132 YYZZ -62.4869 + XZZZ -13.7975 YZZZ -8.4907 ZZZZ -120.2473 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0027151 0.0081459 -0.0007249 -0.0173159 0.0096800 -0.0000568 + 2 0.0012671 0.0126047 0.0003484 -0.0209246 0.0094937 -0.0007992 + 3 0.0005955 0.0015068 -0.0007258 -0.0041104 0.0032815 -0.0000630 + 7 8 9 10 11 12 + 1 0.0001034 -0.0000006 -0.0001848 -0.0010992 -0.0013552 -0.0003501 + 2 -0.0002193 0.0000106 0.0002173 -0.0012328 -0.0008322 0.0001896 + 3 -0.0002832 0.0000094 0.0000600 -0.0010153 0.0004065 0.0000404 + 13 14 15 16 17 18 + 1 0.0004945 -0.0001241 0.0000701 -0.0000448 -0.0000650 0.0001123 + 2 -0.0001852 -0.0000034 0.0000547 -0.0000010 0.0000668 -0.0000550 + 3 0.0002711 0.0000965 -0.0001166 0.0000015 0.0000573 -0.0000122 + Max gradient component = 2.092E-02 + RMS gradient = 4.704E-03 + Gradient time: CPU 104.63 s wall 6.58 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.574674 G.B = -0.003645 + IRC --- bisector search: b = 0.016083 E = -384.574685 G.B = 0.002375 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 9.714095185271934E-003 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3910698197 -1.1523290527 0.4380678971 + 2 O -2.6607442404 -0.2312348569 -0.5371945072 + 3 H -3.0470754096 -0.9567552071 1.1188292170 + 4 H -1.8520546602 0.7150291848 -0.3068623739 + 5 C -0.9725981076 1.5665003495 -0.0031617572 + 6 C 0.2221737694 0.7873748297 0.4798441676 + 7 C 0.8275903448 -0.1053825614 -0.5968724348 + 8 C 2.0480280299 -0.8742286062 -0.1189792791 + 9 O 3.1107709089 -0.0349069363 0.2953821136 + 10 H -0.8242801162 2.1052294323 -0.9409165860 + 11 H -1.4536403926 2.1895601374 0.7518113865 + 12 H -0.0737120988 0.1696126908 1.3342504921 + 13 H 0.9915229289 1.4714855043 0.8565441742 + 14 H 0.0765381709 -0.8206864528 -0.9432397551 + 15 H 1.1027178935 0.5031436311 -1.4674684470 + 16 H 1.7898238294 -1.4749822365 0.7555987809 + 17 H 2.3818942971 -1.5655808101 -0.9018440824 + 18 H 3.4184399192 0.4607069721 -0.4651209627 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.96315824 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000109 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6483 shell pairs + There are 35255 function pairs ( 44394 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5746862846 1.10e-05 + 2 -384.5746916902 1.91e-06 + 3 -384.5746920504 6.89e-07 + 4 -384.5746920833 5.93e-07 + 5 -384.5746920977 2.01e-07 + 6 -384.5746921014 9.26e-08 + 7 -384.5746921029 4.51e-08 + 8 -384.5746921035 2.43e-08 + 9 -384.5746921037 1.72e-08 + 10 -384.5746921038 9.86e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 307.75s wall 19.00s + = 0.757920326 + SCF energy in the final basis set = -384.5746921038 + Total energy in the final basis set = -384.5746921038 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3337 -19.3229 -19.2443 -10.3231 -10.2898 -10.2807 -10.2767 -1.2655 + -1.1228 -0.9778 -0.9000 -0.8235 -0.7337 -0.6853 -0.6417 -0.6047 + -0.5872 -0.5527 -0.5478 -0.5386 -0.5190 -0.4903 -0.4550 -0.4405 + -0.4310 -0.4177 -0.4028 -0.3873 -0.3584 -0.3267 + -- Virtual -- + 0.0974 0.1101 0.1302 0.1514 0.1526 0.1618 0.1841 0.1997 + 0.2013 0.2082 0.2106 0.2204 0.2499 0.2718 0.2851 0.2961 + 0.3156 0.3187 0.3346 0.3546 0.3833 0.3917 0.4150 0.4349 + 0.4449 0.4566 0.4616 0.4696 0.4826 0.4953 0.5009 0.5048 + 0.5193 0.5240 0.5284 0.5393 0.5463 0.5544 0.5614 0.5786 + 0.5909 0.6010 0.6246 0.6434 0.6539 0.6637 0.6705 0.6940 + 0.7201 0.7366 0.7501 0.7729 0.7958 0.8419 0.8729 0.8963 + 0.9044 0.9175 0.9470 0.9566 0.9682 0.9790 1.0502 1.0669 + 1.0883 1.1107 1.1646 1.2045 1.2228 1.2291 1.2471 1.2595 + 1.2766 1.2909 1.2951 1.3225 1.3736 1.4125 1.4606 1.4781 + 1.5413 1.5573 1.5892 1.6277 1.6418 1.6559 1.6641 1.6693 + 1.6810 1.6921 1.7220 1.7329 1.7430 1.7636 1.8107 1.8258 + 1.8445 1.8500 1.8855 1.8947 1.9156 1.9336 1.9553 1.9660 + 1.9918 2.0151 2.0418 2.0615 2.0721 2.1236 2.1329 2.1530 + 2.1752 2.1871 2.2178 2.2548 2.2931 2.3236 2.3318 2.3418 + 2.3772 2.3849 2.3934 2.4131 2.4222 2.4766 2.5019 2.5143 + 2.5409 2.5488 2.5669 2.5765 2.6130 2.6359 2.6481 2.6752 + 2.6819 2.6981 2.7147 2.7390 2.7493 2.7603 2.7747 2.7863 + 2.7951 2.8084 2.8217 2.8484 2.8827 2.8921 2.9081 2.9542 + 2.9773 3.0115 3.0207 3.0879 3.1279 3.1402 3.1511 3.1618 + 3.1720 3.2189 3.2341 3.2431 3.2986 3.3069 3.3274 3.3330 + 3.3764 3.3930 3.4171 3.4394 3.4691 3.4871 3.5182 3.5320 + 3.5575 3.5945 3.6015 3.6259 3.6713 3.6949 3.7909 3.8047 + 3.8251 3.8345 3.9453 3.9565 3.9737 3.9896 4.0403 4.0651 + 4.1091 4.1449 4.2113 4.2409 4.2587 4.3262 4.3757 4.4531 + 4.5142 4.5928 4.6239 4.6452 4.6762 4.7440 4.7767 4.8102 + 4.8306 4.8599 4.8790 4.9431 4.9609 5.0787 5.1291 5.3008 + 5.3533 5.3990 5.4395 5.5401 5.5642 5.5680 5.8395 5.8775 + 5.8911 6.0091 6.0473 6.1499 6.2081 6.3397 6.3935 6.4137 + 6.4555 6.4580 6.4906 6.5503 6.7804 6.8029 6.8430 6.8774 + 7.0640 7.1251 7.2082 7.2383 7.3505 8.3561 22.4164 22.5171 + 22.5863 22.6131 43.5098 43.8734 43.8936 + + Beta MOs + -- Occupied -- +-19.3308 -19.3084 -19.2442 -10.3231 -10.2841 -10.2808 -10.2766 -1.2466 + -1.1227 -0.9490 -0.8955 -0.8161 -0.7265 -0.6804 -0.6302 -0.5868 + -0.5783 -0.5445 -0.5368 -0.5270 -0.5104 -0.4821 -0.4504 -0.4360 + -0.4226 -0.4048 -0.3818 -0.3701 -0.3567 + -- Virtual -- + -0.0515 0.0991 0.1105 0.1335 0.1529 0.1532 0.1684 0.1878 + 0.2008 0.2026 0.2087 0.2111 0.2213 0.2503 0.2741 0.2879 + 0.3000 0.3161 0.3213 0.3369 0.3613 0.3847 0.3938 0.4162 + 0.4366 0.4456 0.4596 0.4638 0.4704 0.4860 0.5008 0.5029 + 0.5111 0.5212 0.5289 0.5341 0.5403 0.5511 0.5585 0.5639 + 0.5811 0.5941 0.6022 0.6275 0.6459 0.6548 0.6650 0.6736 + 0.6947 0.7209 0.7405 0.7529 0.7763 0.7997 0.8433 0.8769 + 0.8973 0.9067 0.9193 0.9511 0.9606 0.9719 0.9814 1.0513 + 1.0685 1.0939 1.1126 1.1671 1.2065 1.2261 1.2306 1.2512 + 1.2633 1.2786 1.2926 1.2983 1.3321 1.3746 1.4163 1.4686 + 1.4784 1.5419 1.5590 1.5946 1.6304 1.6433 1.6610 1.6658 + 1.6719 1.6844 1.6938 1.7253 1.7395 1.7451 1.7744 1.8131 + 1.8335 1.8468 1.8512 1.8880 1.9001 1.9199 1.9350 1.9579 + 1.9698 1.9934 2.0165 2.0435 2.0671 2.0740 2.1280 2.1406 + 2.1555 2.1822 2.1905 2.2233 2.2594 2.3001 2.3254 2.3375 + 2.3432 2.3792 2.3872 2.4034 2.4164 2.4267 2.4814 2.5038 + 2.5160 2.5426 2.5531 2.5686 2.5800 2.6161 2.6396 2.6501 + 2.6777 2.6855 2.7044 2.7210 2.7416 2.7515 2.7644 2.7782 + 2.7884 2.7997 2.8118 2.8245 2.8523 2.8853 2.8986 2.9167 + 2.9552 2.9855 3.0137 3.0244 3.0920 3.1372 3.1524 3.1581 + 3.1710 3.1771 3.2241 3.2372 3.2458 3.3024 3.3113 3.3319 + 3.3353 3.3787 3.3976 3.4200 3.4424 3.4725 3.4941 3.5266 + 3.5350 3.5622 3.6012 3.6036 3.6294 3.6736 3.6989 3.7959 + 3.8084 3.8291 3.8377 3.9483 3.9650 3.9758 3.9911 4.0429 + 4.0732 4.1114 4.1533 4.2152 4.2444 4.2672 4.3334 4.3795 + 4.4559 4.5198 4.5963 4.6263 4.6465 4.6782 4.7447 4.7793 + 4.8179 4.8388 4.8685 4.8926 4.9535 4.9631 5.0957 5.1327 + 5.3340 5.3537 5.4108 5.4396 5.5579 5.5646 5.5829 5.8397 + 5.8776 5.9195 6.0092 6.0582 6.1822 6.2180 6.3697 6.3937 + 6.4481 6.4653 6.4719 6.5187 6.5505 6.7805 6.8420 6.8525 + 6.8776 7.0641 7.1529 7.2197 7.2384 7.3644 8.3652 22.4229 + 22.5192 22.5863 22.6132 43.5161 43.8736 43.9052 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.270527 0.104026 + 2 O -0.234810 0.511324 + 3 H 0.339706 -0.002928 + 4 H 0.236729 -0.034947 + 5 C -0.378403 0.409701 + 6 C -0.147403 -0.018294 + 7 C -0.259249 0.004827 + 8 C 0.014074 -0.000744 + 9 O -0.476152 0.000748 + 10 H 0.124386 -0.004326 + 11 H 0.134598 -0.005565 + 12 H 0.091837 0.006178 + 13 H 0.115087 0.029942 + 14 H 0.123514 0.000229 + 15 H 0.089384 -0.000299 + 16 H 0.092074 0.000049 + 17 H 0.097848 0.000062 + 18 H 0.307308 0.000017 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.7072 Y 0.8435 Z 0.2400 + Tot 1.1266 + Quadrupole Moments (Debye-Ang) + XX -45.4293 XY 1.1139 YY -43.5989 + XZ -11.7212 YZ -2.0010 ZZ -42.3557 + Octopole Moments (Debye-Ang^2) + XXX -29.3175 XXY 1.7035 XYY 0.2849 + YYY -3.2651 XXZ 1.1831 XYZ 2.4763 + YYZ 1.0590 XZZ -7.7044 YZZ -3.0591 + ZZZ 4.4674 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1082.4003 XXXY 70.3544 XXYY -222.1370 + XYYY 9.3653 YYYY -294.5801 XXXZ -132.2204 + XXYZ -20.4723 XYYZ -5.3242 YYYZ -3.3836 + XXZZ -182.6461 XYZZ 9.1487 YYZZ -62.4695 + XZZZ -13.7662 YZZZ -8.4453 ZZZZ -120.2718 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0025973 0.0084433 -0.0004921 -0.0171452 0.0087957 0.0001037 + 2 0.0005373 0.0137938 0.0002330 -0.0206518 0.0079003 -0.0006936 + 3 0.0015903 0.0008735 -0.0008827 -0.0041362 0.0030988 -0.0000413 + 7 8 9 10 11 12 + 1 0.0000626 -0.0000004 -0.0001822 -0.0009256 -0.0014541 -0.0004011 + 2 -0.0001781 0.0000142 0.0002138 -0.0008422 -0.0004275 0.0002412 + 3 -0.0003323 0.0000420 0.0000548 -0.0014284 0.0007499 0.0000213 + 13 14 15 16 17 18 + 1 0.0006542 -0.0001237 0.0000679 -0.0000409 -0.0000718 0.0001123 + 2 -0.0002130 0.0000136 0.0000443 0.0000008 0.0000682 -0.0000543 + 3 0.0003476 0.0001084 -0.0001036 -0.0000058 0.0000545 -0.0000108 + Max gradient component = 2.065E-02 + RMS gradient = 4.651E-03 + Gradient time: CPU 104.68 s wall 6.58 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 2 E= -384.574692 |G|= 0.034176 S_lin= 0.1493 S_tot= 0.1493 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3971022632 -1.1535770992 0.4343742430 + 2 O -2.6803547518 -0.2632722161 -0.5392233841 + 3 H -3.0459324010 -0.9572963457 1.1208793236 + 4 H -1.8122332220 0.7629950069 -0.2972555334 + 5 C -0.9930269818 1.5481511410 -0.0103590017 + 6 C 0.2219328955 0.7889857662 0.4799400430 + 7 C 0.8274449506 -0.1049689543 -0.5961005876 + 8 C 2.0480289595 -0.8742615628 -0.1190767552 + 9 O 3.1111941029 -0.0354035953 0.2952548109 + 10 H -0.8221302654 2.1071855998 -0.9375990202 + 11 H -1.4502629926 2.1905530983 0.7500696501 + 12 H -0.0727806058 0.1690523959 1.3342009070 + 13 H 0.9900034111 1.4719801508 0.8557368991 + 14 H 0.0768254468 -0.8207179266 -0.9434914915 + 15 H 1.1025600928 0.5030407242 -1.4672278157 + 16 H 1.7899188207 -1.4749840934 0.7556122076 + 17 H 2.3820610524 -1.5657392478 -0.9019706430 + 18 H 3.4181789984 0.4608331700 -0.4650958083 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.91852314 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000109 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6482 shell pairs + There are 35252 function pairs ( 44390 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5736750904 2.83e-04 + 2 -384.5791570250 1.49e-04 + 3 -384.5801700350 9.91e-05 + 4 -384.5807916732 4.12e-05 + 5 -384.5809618980 3.04e-05 + 6 -384.5810443279 6.61e-06 + 7 -384.5810545207 3.01e-06 + 8 -384.5810558160 1.43e-06 + 9 -384.5810562659 7.81e-07 + 10 -384.5810565062 5.30e-07 + 11 -384.5810566258 3.84e-07 + 12 -384.5810567097 2.25e-07 + 13 -384.5810567436 1.00e-07 + 14 -384.5810567476 3.79e-08 + 15 -384.5810567480 1.21e-08 + 16 -384.5810567480 4.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 532.81s wall 34.00s + = 0.755759676 + SCF energy in the final basis set = -384.5810567480 + Total energy in the final basis set = -384.5810567480 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3526 -19.3353 -19.2420 -10.3209 -10.2748 -10.2743 -10.2735 -1.2890 + -1.1205 -0.9836 -0.8944 -0.8186 -0.7302 -0.6820 -0.6523 -0.6117 + -0.5841 -0.5655 -0.5510 -0.5333 -0.5119 -0.4884 -0.4494 -0.4402 + -0.4296 -0.4163 -0.4008 -0.3949 -0.3564 -0.3411 + -- Virtual -- + 0.0938 0.1116 0.1340 0.1528 0.1543 0.1633 0.1873 0.2029 + 0.2042 0.2110 0.2114 0.2218 0.2526 0.2753 0.2866 0.2986 + 0.3189 0.3213 0.3384 0.3587 0.3842 0.3933 0.4144 0.4364 + 0.4463 0.4561 0.4596 0.4685 0.4876 0.5004 0.5028 0.5069 + 0.5222 0.5277 0.5336 0.5408 0.5481 0.5555 0.5613 0.5774 + 0.5935 0.6022 0.6238 0.6420 0.6558 0.6651 0.6684 0.6948 + 0.7224 0.7350 0.7479 0.7730 0.7992 0.8416 0.8755 0.8981 + 0.9089 0.9197 0.9464 0.9614 0.9706 0.9811 1.0531 1.0726 + 1.0897 1.1129 1.1695 1.2066 1.2221 1.2322 1.2482 1.2596 + 1.2790 1.2942 1.2967 1.3245 1.3766 1.4062 1.4763 1.4800 + 1.5437 1.5592 1.5956 1.6332 1.6437 1.6554 1.6647 1.6675 + 1.6836 1.6949 1.7212 1.7316 1.7472 1.7580 1.8127 1.8200 + 1.8449 1.8567 1.8860 1.8974 1.9145 1.9340 1.9607 1.9685 + 1.9937 2.0196 2.0426 2.0623 2.0742 2.1264 2.1358 2.1539 + 2.1736 2.1874 2.2140 2.2584 2.2985 2.3238 2.3251 2.3429 + 2.3785 2.3902 2.3983 2.4139 2.4296 2.4714 2.5038 2.5194 + 2.5408 2.5502 2.5725 2.5779 2.6144 2.6368 2.6484 2.6702 + 2.6787 2.6968 2.7161 2.7425 2.7525 2.7612 2.7774 2.7906 + 2.7971 2.8049 2.8203 2.8511 2.8762 2.8863 2.9039 2.9574 + 2.9717 3.0090 3.0217 3.0977 3.1037 3.1464 3.1543 3.1648 + 3.1758 3.2248 3.2387 3.2459 3.3011 3.3170 3.3322 3.3356 + 3.3792 3.3990 3.4244 3.4465 3.4816 3.4819 3.5224 3.5414 + 3.5662 3.5918 3.6049 3.6332 3.6777 3.6995 3.7922 3.8059 + 3.8293 3.8378 3.9503 3.9667 3.9789 3.9932 4.0393 4.0629 + 4.1137 4.1575 4.2185 4.2500 4.2720 4.3532 4.3878 4.4643 + 4.4994 4.6020 4.6252 4.6532 4.6797 4.7434 4.7725 4.7957 + 4.8229 4.8422 4.8454 4.9358 4.9654 5.0387 5.1333 5.2556 + 5.3555 5.3748 5.4418 5.5271 5.5664 5.5751 5.7613 5.8421 + 5.8796 6.0113 6.0653 6.1525 6.2072 6.3124 6.3958 6.3998 + 6.4508 6.4560 6.4718 6.5525 6.7669 6.7826 6.8369 6.8796 + 7.0661 7.1111 7.2255 7.2405 7.3596 8.4177 22.4486 22.5288 + 22.5876 22.6131 43.4954 43.8683 43.8768 + + Beta MOs + -- Occupied -- +-19.3482 -19.3185 -19.2420 -10.3209 -10.2748 -10.2735 -10.2706 -1.2659 + -1.1205 -0.9482 -0.8914 -0.8134 -0.7250 -0.6779 -0.6404 -0.5840 + -0.5792 -0.5485 -0.5323 -0.5311 -0.5060 -0.4803 -0.4442 -0.4306 + -0.4213 -0.4027 -0.3889 -0.3759 -0.3541 + -- Virtual -- + -0.0526 0.0958 0.1118 0.1368 0.1537 0.1553 0.1718 0.1910 + 0.2037 0.2059 0.2116 0.2119 0.2224 0.2530 0.2768 0.2890 + 0.3011 0.3193 0.3234 0.3399 0.3641 0.3855 0.3949 0.4153 + 0.4376 0.4469 0.4601 0.4615 0.4691 0.4890 0.5037 0.5044 + 0.5136 0.5236 0.5297 0.5389 0.5434 0.5526 0.5589 0.5652 + 0.5796 0.5961 0.6032 0.6269 0.6455 0.6565 0.6666 0.6714 + 0.6955 0.7234 0.7393 0.7502 0.7752 0.8022 0.8431 0.8783 + 0.8989 0.9109 0.9215 0.9501 0.9652 0.9729 0.9829 1.0540 + 1.0737 1.0932 1.1149 1.1713 1.2085 1.2250 1.2336 1.2513 + 1.2626 1.2804 1.2958 1.2994 1.3383 1.3773 1.4109 1.4802 + 1.4877 1.5441 1.5608 1.5998 1.6348 1.6453 1.6611 1.6665 + 1.6687 1.6854 1.6965 1.7250 1.7365 1.7486 1.7683 1.8147 + 1.8280 1.8473 1.8576 1.8892 1.9033 1.9186 1.9350 1.9629 + 1.9716 1.9951 2.0207 2.0439 2.0685 2.0760 2.1314 2.1460 + 2.1559 2.1809 2.1920 2.2187 2.2625 2.3045 2.3258 2.3303 + 2.3443 2.3805 2.3917 2.4082 2.4169 2.4373 2.4761 2.5054 + 2.5212 2.5429 2.5535 2.5739 2.5810 2.6177 2.6414 2.6502 + 2.6726 2.6821 2.7025 2.7214 2.7444 2.7547 2.7646 2.7822 + 2.7923 2.8009 2.8103 2.8231 2.8551 2.8830 2.8885 2.9113 + 2.9585 2.9820 3.0124 3.0246 3.1001 3.1184 3.1519 3.1598 + 3.1748 3.1782 3.2282 3.2417 3.2479 3.3057 3.3196 3.3341 + 3.3379 3.3812 3.4016 3.4262 3.4495 3.4830 3.4897 3.5283 + 3.5436 3.5695 3.5959 3.6063 3.6354 3.6792 3.7026 3.7964 + 3.8091 3.8322 3.8405 3.9519 3.9731 3.9806 3.9943 4.0409 + 4.0692 4.1148 4.1629 4.2214 4.2522 4.2828 4.3580 4.3911 + 4.4680 4.5037 4.6046 4.6268 4.6543 4.6814 4.7448 4.7759 + 4.8090 4.8280 4.8517 4.8615 4.9525 4.9664 5.0577 5.1354 + 5.2982 5.3556 5.3893 5.4418 5.5514 5.5666 5.5943 5.7966 + 5.8422 5.8796 6.0113 6.0789 6.1887 6.2195 6.3509 6.3959 + 6.4426 6.4682 6.4686 6.5042 6.5526 6.7826 6.8188 6.8484 + 6.8797 7.0662 7.1445 7.2367 7.2408 7.3757 8.4293 22.4518 + 22.5310 22.5876 22.6132 43.5039 43.8747 43.8843 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.236594 0.154618 + 2 O -0.195761 0.616574 + 3 H 0.344327 -0.004359 + 4 H 0.192071 -0.027358 + 5 C -0.369030 0.251317 + 6 C -0.147345 -0.010344 + 7 C -0.255290 0.002447 + 8 C 0.016961 -0.000470 + 9 O -0.476357 0.000434 + 10 H 0.112849 -0.002372 + 11 H 0.123366 -0.002956 + 12 H 0.082483 0.003591 + 13 H 0.110791 0.018742 + 14 H 0.116432 0.000239 + 15 H 0.088632 -0.000173 + 16 H 0.089536 0.000038 + 17 H 0.095899 0.000020 + 18 H 0.307029 0.000010 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.2229 Y 0.3139 Z 0.2540 + Tot 1.2879 + Quadrupole Moments (Debye-Ang) + XX -43.9887 XY 2.1661 YY -43.9567 + XZ -11.7346 YZ -2.0810 ZZ -42.3619 + Octopole Moments (Debye-Ang^2) + XXX -34.4719 XXY -0.2530 XYY 0.1525 + YYY -4.4043 XXZ 1.0571 XYZ 2.5831 + YYZ 1.2451 XZZ -8.1778 YZZ -3.2967 + ZZZ 4.6220 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1071.3344 XXXY 75.3797 XXYY -221.8603 + XYYY 11.5745 YYYY -296.3947 XXXZ -131.5461 + XXYZ -21.0122 XYYZ -5.6043 YYYZ -3.6740 + XXZZ -181.7387 XYZZ 9.6460 YYZZ -62.9546 + XZZZ -14.1090 YZZZ -8.7123 ZZZZ -120.4934 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0031719 0.0155368 0.0006104 -0.0211560 0.0054217 0.0012121 + 2 0.0005907 0.0252669 0.0000755 -0.0266393 0.0015843 -0.0002772 + 3 0.0047472 0.0015737 -0.0030267 -0.0046706 0.0024596 0.0001266 + 7 8 9 10 11 12 + 1 -0.0001456 0.0000278 -0.0003403 -0.0013810 -0.0029665 -0.0009267 + 2 -0.0002498 0.0000375 0.0003793 -0.0006492 0.0002909 0.0003366 + 3 -0.0007673 0.0001948 0.0000639 -0.0038370 0.0023933 0.0001442 + 13 14 15 16 17 18 + 1 0.0009923 -0.0001891 0.0001128 -0.0000682 -0.0001261 0.0002136 + 2 -0.0008201 0.0000286 0.0000438 0.0000072 0.0001078 -0.0001134 + 3 0.0005954 0.0001613 -0.0001374 -0.0000518 0.0000574 -0.0000267 + Max gradient component = 2.664E-02 + RMS gradient = 6.353E-03 + Gradient time: CPU 104.17 s wall 6.55 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.574692 |G| = 0.034176 G.D1 = -0.034176 + IRC --- Point 2 E = -384.581057 |G| = 0.046682 G.D1 = -0.044337 + IRC --- Angle(G1/G2) = 18.24 Deg. Curvature = -0.0677 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.047541 + IRC --- chosen bisector length : B_len = 0.023771 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3967828074 -1.1534552872 0.4321849974 + 2 O -2.6837587571 -0.2687352476 -0.5395469248 + 3 H -3.0470228993 -0.9570899354 1.1224275681 + 4 H -1.8141572565 0.7616605906 -0.2980880418 + 5 C -0.9874220272 1.5559788053 -0.0088515330 + 6 C 0.2210227822 0.7884159907 0.4797844531 + 7 C 0.8276413978 -0.1049633648 -0.5958341982 + 8 C 2.0480048544 -0.8742769611 -0.1191936124 + 9 O 3.1112718671 -0.0354777299 0.2952641175 + 10 H -0.8220310520 2.1067594561 -0.9359956025 + 11 H -1.4494295908 2.1898092692 0.7489057500 + 12 H -0.0724584673 0.1690464032 1.3341030750 + 13 H 0.9899195523 1.4724300436 0.8556343612 + 14 H 0.0768425638 -0.8207264718 -0.9435027441 + 15 H 1.1025430661 0.5030549351 -1.4672313260 + 16 H 1.7899293327 -1.4749893087 0.7556495143 + 17 H 2.3820848610 -1.5657516763 -0.9019561334 + 18 H 3.4181278271 0.4608665010 -0.4650856768 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.86922235 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000109 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6480 shell pairs + There are 35224 function pairs ( 44350 Cartesian) + Smallest overlap matrix eigenvalue = 1.80E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5810103053 4.14e-05 + 2 -384.5810835805 9.37e-06 + 3 -384.5810865134 9.56e-06 + 4 -384.5810890116 2.62e-06 + 5 -384.5810893579 6.82e-07 + 6 -384.5810894136 3.14e-07 + 7 -384.5810894304 1.69e-07 + 8 -384.5810894349 7.08e-08 + 9 -384.5810894362 4.49e-08 + 10 -384.5810894370 3.21e-08 + 11 -384.5810894375 2.07e-08 + 12 -384.5810894379 1.09e-08 + 13 -384.5810894379 5.29e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 403.83s wall 25.00s + = 0.755900538 + SCF energy in the final basis set = -384.5810894379 + Total energy in the final basis set = -384.5810894379 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3527 -19.3342 -19.2421 -10.3210 -10.2749 -10.2743 -10.2736 -1.2905 + -1.1206 -0.9814 -0.8946 -0.8188 -0.7302 -0.6818 -0.6523 -0.6117 + -0.5842 -0.5658 -0.5510 -0.5337 -0.5128 -0.4885 -0.4497 -0.4398 + -0.4299 -0.4163 -0.4007 -0.3939 -0.3564 -0.3397 + -- Virtual -- + 0.0936 0.1115 0.1347 0.1529 0.1544 0.1650 0.1878 0.2032 + 0.2042 0.2110 0.2114 0.2218 0.2526 0.2746 0.2870 0.2983 + 0.3189 0.3209 0.3382 0.3587 0.3843 0.3932 0.4146 0.4363 + 0.4463 0.4556 0.4592 0.4683 0.4870 0.4997 0.5026 0.5069 + 0.5221 0.5275 0.5326 0.5404 0.5479 0.5559 0.5616 0.5779 + 0.5941 0.6020 0.6234 0.6419 0.6558 0.6652 0.6680 0.6947 + 0.7224 0.7348 0.7488 0.7734 0.7989 0.8421 0.8759 0.8984 + 0.9086 0.9197 0.9460 0.9606 0.9704 0.9809 1.0533 1.0719 + 1.0908 1.1128 1.1694 1.2068 1.2224 1.2314 1.2490 1.2598 + 1.2791 1.2946 1.2974 1.3243 1.3772 1.4063 1.4759 1.4800 + 1.5436 1.5596 1.5936 1.6326 1.6432 1.6536 1.6643 1.6671 + 1.6833 1.6954 1.7209 1.7317 1.7474 1.7563 1.8119 1.8199 + 1.8463 1.8564 1.8859 1.8992 1.9146 1.9345 1.9603 1.9698 + 1.9940 2.0196 2.0432 2.0616 2.0733 2.1256 2.1377 2.1525 + 2.1745 2.1872 2.2148 2.2580 2.2971 2.3241 2.3268 2.3432 + 2.3790 2.3896 2.3976 2.4139 2.4282 2.4732 2.5044 2.5204 + 2.5415 2.5502 2.5727 2.5773 2.6160 2.6372 2.6468 2.6708 + 2.6784 2.6958 2.7165 2.7432 2.7530 2.7622 2.7777 2.7899 + 2.7976 2.8051 2.8206 2.8519 2.8780 2.8876 2.9052 2.9573 + 2.9728 3.0101 3.0215 3.0958 3.1058 3.1464 3.1532 3.1624 + 3.1749 3.2236 3.2386 3.2457 3.2994 3.3156 3.3328 3.3364 + 3.3794 3.3989 3.4241 3.4447 3.4802 3.4817 3.5192 3.5401 + 3.5669 3.5931 3.6058 3.6314 3.6774 3.7003 3.7889 3.8042 + 3.8271 3.8376 3.9507 3.9613 3.9787 3.9934 4.0407 4.0622 + 4.1136 4.1575 4.2186 4.2484 4.2781 4.3486 4.3874 4.4625 + 4.5099 4.6004 4.6272 4.6525 4.6814 4.7443 4.7742 4.7951 + 4.8248 4.8405 4.8428 4.9380 4.9651 5.0339 5.1335 5.2533 + 5.3554 5.3721 5.4418 5.5288 5.5664 5.5801 5.7536 5.8419 + 5.8795 6.0112 6.0655 6.1603 6.2065 6.3113 6.3957 6.4026 + 6.4526 6.4593 6.4728 6.5524 6.7649 6.7826 6.8376 6.8795 + 7.0661 7.1156 7.2302 7.2405 7.3652 8.4351 22.4489 22.5287 + 22.5877 22.6142 43.4989 43.8687 43.8773 + + Beta MOs + -- Occupied -- +-19.3483 -19.3176 -19.2420 -10.3210 -10.2749 -10.2736 -10.2705 -1.2675 + -1.1205 -0.9463 -0.8916 -0.8136 -0.7250 -0.6778 -0.6403 -0.5841 + -0.5792 -0.5486 -0.5326 -0.5313 -0.5069 -0.4805 -0.4448 -0.4312 + -0.4214 -0.4026 -0.3872 -0.3746 -0.3542 + -- Virtual -- + -0.0522 0.0955 0.1117 0.1373 0.1536 0.1554 0.1732 0.1920 + 0.2040 0.2062 0.2116 0.2119 0.2224 0.2529 0.2763 0.2894 + 0.3009 0.3192 0.3231 0.3398 0.3643 0.3856 0.3949 0.4155 + 0.4374 0.4470 0.4596 0.4611 0.4689 0.4887 0.5039 0.5041 + 0.5134 0.5236 0.5296 0.5379 0.5426 0.5518 0.5590 0.5650 + 0.5801 0.5968 0.6031 0.6265 0.6453 0.6566 0.6666 0.6710 + 0.6954 0.7233 0.7392 0.7512 0.7755 0.8019 0.8436 0.8787 + 0.8991 0.9106 0.9214 0.9497 0.9643 0.9729 0.9827 1.0541 + 1.0730 1.0944 1.1148 1.1712 1.2086 1.2252 1.2328 1.2521 + 1.2628 1.2804 1.2961 1.3001 1.3380 1.3780 1.4112 1.4802 + 1.4872 1.5440 1.5612 1.5979 1.6344 1.6449 1.6597 1.6661 + 1.6683 1.6852 1.6969 1.7250 1.7364 1.7488 1.7664 1.8140 + 1.8272 1.8485 1.8572 1.8891 1.9046 1.9192 1.9354 1.9626 + 1.9729 1.9954 2.0207 2.0445 2.0677 2.0752 2.1305 2.1476 + 2.1545 2.1825 2.1917 2.2194 2.2621 2.3038 2.3258 2.3318 + 2.3447 2.3809 2.3912 2.4079 2.4169 2.4353 2.4778 2.5060 + 2.5219 2.5436 2.5539 2.5739 2.5805 2.6190 2.6420 2.6485 + 2.6733 2.6816 2.7020 2.7213 2.7451 2.7551 2.7658 2.7825 + 2.7916 2.8017 2.8101 2.8234 2.8559 2.8852 2.8892 2.9128 + 2.9584 2.9832 3.0132 3.0247 3.0984 3.1205 3.1531 3.1582 + 3.1721 3.1768 3.2275 3.2417 3.2473 3.3038 3.3182 3.3348 + 3.3384 3.3813 3.4017 3.4260 3.4478 3.4816 3.4897 3.5250 + 3.5423 3.5701 3.5973 3.6071 3.6335 3.6788 3.7035 3.7932 + 3.8075 3.8301 3.8401 3.9524 3.9679 3.9802 3.9945 4.0425 + 4.0682 4.1148 4.1630 4.2212 4.2507 4.2888 4.3538 4.3905 + 4.4659 4.5141 4.6030 4.6289 4.6535 4.6832 4.7458 4.7782 + 4.8082 4.8298 4.8508 4.8576 4.9550 4.9662 5.0524 5.1356 + 5.2956 5.3555 5.3866 5.4418 5.5535 5.5666 5.5995 5.7884 + 5.8420 5.8795 6.0112 6.0793 6.1962 6.2186 6.3500 6.3958 + 6.4453 6.4704 6.4719 6.5045 6.5525 6.7826 6.8170 6.8491 + 6.8796 7.0662 7.1486 7.2395 7.2421 7.3813 8.4467 22.4520 + 22.5310 22.5877 22.6143 43.5075 43.8744 43.8852 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.235327 0.156866 + 2 O -0.198212 0.612287 + 3 H 0.344385 -0.004502 + 4 H 0.191932 -0.028755 + 5 C -0.370676 0.254914 + 6 C -0.147019 -0.010705 + 7 C -0.255669 0.002507 + 8 C 0.017077 -0.000481 + 9 O -0.476242 0.000445 + 10 H 0.114083 -0.002615 + 11 H 0.124533 -0.003113 + 12 H 0.083063 0.003686 + 13 H 0.110211 0.019306 + 14 H 0.116557 0.000264 + 15 H 0.088757 -0.000175 + 16 H 0.089466 0.000039 + 17 H 0.096085 0.000022 + 18 H 0.306995 0.000011 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.2127 Y 0.3206 Z 0.2622 + Tot 1.2815 + Quadrupole Moments (Debye-Ang) + XX -44.0369 XY 2.1355 YY -43.9370 + XZ -11.7734 YZ -2.0894 ZZ -42.3517 + Octopole Moments (Debye-Ang^2) + XXX -34.3277 XXY -0.2174 XYY 0.0971 + YYY -4.3853 XXZ 1.1557 XYZ 2.5822 + YYZ 1.2300 XZZ -8.1806 YZZ -3.2734 + ZZZ 4.6423 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1072.2804 XXXY 74.9470 XXYY -221.8993 + XYYY 11.1683 YYYY -297.0235 XXXZ -131.9864 + XXYZ -21.0487 XYYZ -5.6385 YYYZ -3.8084 + XXZZ -181.8127 XYZZ 9.4867 YYZZ -63.0179 + XZZZ -14.2528 YZZZ -8.8596 ZZZZ -120.3566 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0051239 0.0146359 -0.0017952 -0.0229549 0.0098749 -0.0007291 + 2 0.0019710 0.0215998 0.0010226 -0.0286778 0.0098736 -0.0019172 + 3 -0.0000976 0.0036606 -0.0007984 -0.0051735 0.0036161 -0.0002842 + 7 8 9 10 11 12 + 1 0.0003466 -0.0000518 -0.0003300 -0.0022504 -0.0022641 -0.0005077 + 2 -0.0002837 0.0000018 0.0004139 -0.0026013 -0.0018161 0.0003972 + 3 -0.0003301 -0.0000903 0.0001113 -0.0015687 0.0003970 -0.0000266 + 13 14 15 16 17 18 + 1 0.0010446 -0.0002887 0.0001231 -0.0000879 -0.0000994 0.0002100 + 2 -0.0000425 -0.0000153 0.0000826 -0.0000082 0.0001152 -0.0001156 + 3 0.0006022 0.0001580 -0.0002383 0.0000033 0.0001004 -0.0000411 + Max gradient component = 2.868E-02 + RMS gradient = 6.587E-03 + Gradient time: CPU 104.46 s wall 6.57 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.581057 G.B = -0.007398 + IRC --- bisector search: b = 0.023771 E = -384.581089 G.B = 0.004579 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.459936183282922E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3969060618 -1.1535022855 0.4330296657 + 2 O -2.6824454027 -0.2666274669 -0.5394220943 + 3 H -3.0466021565 -0.9571695739 1.1218302148 + 4 H -1.8134149136 0.7621754434 -0.2977668382 + 5 C -0.9895845656 1.5529586873 -0.0094331540 + 6 C 0.2213739278 0.7886358250 0.4798444838 + 7 C 0.8275656033 -0.1049655214 -0.5959369782 + 8 C 2.0480141548 -0.8742710200 -0.1191485259 + 9 O 3.1112418636 -0.0354491269 0.2952605268 + 10 H -0.8220693312 2.1069238735 -0.9366142430 + 11 H -1.4497511390 2.1900962580 0.7493548131 + 12 H -0.0725827568 0.1690487154 1.3341408212 + 13 H 0.9899519072 1.4722564632 0.8556739230 + 14 H 0.0768359596 -0.8207231749 -0.9434984026 + 15 H 1.1025496354 0.5030494521 -1.4672299717 + 16 H 1.7899252769 -1.4749872965 0.7556351204 + 17 H 2.3820756750 -1.5657468810 -0.9019617315 + 18 H 3.4181475703 0.4608536410 -0.4650895858 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.88815718 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000109 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6481 shell pairs + There are 35245 function pairs ( 44380 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5810987503 1.60e-05 + 2 -384.5811096362 3.63e-06 + 3 -384.5811100670 3.73e-06 + 4 -384.5811104473 1.00e-06 + 5 -384.5811104986 2.66e-07 + 6 -384.5811105068 1.24e-07 + 7 -384.5811105093 6.86e-08 + 8 -384.5811105100 2.74e-08 + 9 -384.5811105102 1.72e-08 + 10 -384.5811105102 1.23e-08 + 11 -384.5811105103 8.00e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 338.69s wall 21.00s + = 0.755844873 + SCF energy in the final basis set = -384.5811105103 + Total energy in the final basis set = -384.5811105103 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3527 -19.3346 -19.2421 -10.3210 -10.2749 -10.2743 -10.2736 -1.2899 + -1.1205 -0.9823 -0.8945 -0.8187 -0.7302 -0.6819 -0.6523 -0.6117 + -0.5842 -0.5657 -0.5510 -0.5335 -0.5125 -0.4885 -0.4496 -0.4399 + -0.4298 -0.4163 -0.4008 -0.3943 -0.3564 -0.3402 + -- Virtual -- + 0.0937 0.1116 0.1344 0.1529 0.1543 0.1643 0.1876 0.2031 + 0.2042 0.2110 0.2114 0.2218 0.2526 0.2749 0.2868 0.2984 + 0.3189 0.3211 0.3383 0.3587 0.3843 0.3932 0.4145 0.4364 + 0.4463 0.4558 0.4594 0.4683 0.4873 0.5000 0.5026 0.5069 + 0.5221 0.5276 0.5330 0.5406 0.5480 0.5558 0.5614 0.5777 + 0.5939 0.6021 0.6236 0.6420 0.6558 0.6652 0.6682 0.6947 + 0.7224 0.7349 0.7485 0.7732 0.7990 0.8420 0.8757 0.8983 + 0.9087 0.9197 0.9461 0.9609 0.9705 0.9809 1.0532 1.0722 + 1.0904 1.1129 1.1694 1.2067 1.2223 1.2317 1.2487 1.2597 + 1.2791 1.2944 1.2972 1.3244 1.3770 1.4063 1.4761 1.4800 + 1.5436 1.5594 1.5944 1.6328 1.6434 1.6543 1.6645 1.6673 + 1.6834 1.6952 1.7210 1.7316 1.7473 1.7569 1.8122 1.8199 + 1.8458 1.8565 1.8860 1.8985 1.9146 1.9343 1.9605 1.9693 + 1.9939 2.0196 2.0430 2.0619 2.0737 2.1259 2.1369 2.1530 + 2.1741 2.1873 2.2145 2.2582 2.2976 2.3241 2.3261 2.3431 + 2.3788 2.3898 2.3979 2.4139 2.4287 2.4725 2.5042 2.5200 + 2.5412 2.5502 2.5726 2.5775 2.6154 2.6371 2.6474 2.6706 + 2.6785 2.6962 2.7163 2.7429 2.7528 2.7618 2.7776 2.7902 + 2.7974 2.8050 2.8205 2.8516 2.8773 2.8871 2.9046 2.9574 + 2.9724 3.0097 3.0216 3.0966 3.1050 3.1465 3.1537 3.1633 + 3.1752 3.2241 3.2386 3.2457 3.3000 3.3161 3.3326 3.3361 + 3.3793 3.3990 3.4242 3.4454 3.4808 3.4817 3.5205 3.5406 + 3.5666 3.5926 3.6054 3.6321 3.6775 3.7000 3.7902 3.8048 + 3.8279 3.8377 3.9506 3.9634 3.9787 3.9933 4.0402 4.0625 + 4.1136 4.1574 4.2186 4.2490 4.2758 4.3503 4.3875 4.4632 + 4.5058 4.6010 4.6264 4.6527 4.6808 4.7440 4.7736 4.7953 + 4.8240 4.8413 4.8436 4.9371 4.9652 5.0357 5.1334 5.2542 + 5.3554 5.3731 5.4418 5.5282 5.5664 5.5782 5.7565 5.8420 + 5.8795 6.0113 6.0656 6.1573 6.2066 6.3117 6.3957 6.4015 + 6.4520 6.4580 6.4724 6.5525 6.7657 6.7826 6.8373 6.8795 + 7.0661 7.1139 7.2284 7.2405 7.3630 8.4284 22.4487 22.5287 + 22.5877 22.6138 43.4976 43.8685 43.8770 + + Beta MOs + -- Occupied -- +-19.3482 -19.3179 -19.2420 -10.3210 -10.2749 -10.2735 -10.2705 -1.2669 + -1.1205 -0.9470 -0.8915 -0.8135 -0.7250 -0.6778 -0.6403 -0.5841 + -0.5792 -0.5485 -0.5325 -0.5312 -0.5065 -0.4804 -0.4446 -0.4310 + -0.4213 -0.4026 -0.3879 -0.3751 -0.3542 + -- Virtual -- + -0.0524 0.0956 0.1118 0.1371 0.1536 0.1554 0.1727 0.1916 + 0.2039 0.2061 0.2116 0.2119 0.2224 0.2529 0.2765 0.2893 + 0.3010 0.3192 0.3232 0.3399 0.3642 0.3856 0.3949 0.4155 + 0.4375 0.4470 0.4598 0.4612 0.4690 0.4889 0.5038 0.5042 + 0.5135 0.5236 0.5297 0.5383 0.5429 0.5521 0.5590 0.5651 + 0.5799 0.5965 0.6031 0.6267 0.6454 0.6566 0.6666 0.6712 + 0.6955 0.7233 0.7393 0.7508 0.7754 0.8020 0.8434 0.8786 + 0.8991 0.9107 0.9214 0.9499 0.9647 0.9729 0.9828 1.0541 + 1.0733 1.0939 1.1148 1.1713 1.2086 1.2251 1.2331 1.2518 + 1.2627 1.2804 1.2960 1.2998 1.3381 1.3777 1.4111 1.4802 + 1.4873 1.5440 1.5610 1.5986 1.6345 1.6451 1.6603 1.6663 + 1.6684 1.6853 1.6968 1.7250 1.7364 1.7488 1.7671 1.8143 + 1.8275 1.8480 1.8574 1.8891 1.9041 1.9189 1.9353 1.9627 + 1.9724 1.9953 2.0207 2.0443 2.0680 2.0755 2.1308 2.1470 + 2.1551 2.1819 2.1918 2.2192 2.2622 2.3041 2.3258 2.3313 + 2.3445 2.3807 2.3914 2.4080 2.4169 2.4361 2.4772 2.5058 + 2.5216 2.5433 2.5538 2.5739 2.5807 2.6185 2.6418 2.6491 + 2.6730 2.6818 2.7022 2.7214 2.7448 2.7550 2.7653 2.7824 + 2.7919 2.8013 2.8101 2.8233 2.8556 2.8844 2.8889 2.9122 + 2.9584 2.9827 3.0130 3.0247 3.0990 3.1197 3.1527 3.1589 + 3.1731 3.1772 3.2278 3.2418 3.2474 3.3045 3.3188 3.3346 + 3.3382 3.3812 3.4017 3.4261 3.4485 3.4822 3.4897 3.5263 + 3.5428 3.5699 3.5968 3.6068 3.6342 3.6790 3.7031 3.7944 + 3.8081 3.8309 3.8402 3.9522 3.9699 3.9803 3.9944 4.0419 + 4.0685 4.1148 4.1630 4.2213 4.2513 4.2865 4.3554 4.3907 + 4.4666 4.5101 4.6036 4.6281 4.6538 4.6825 4.7454 4.7773 + 4.8085 4.8291 4.8511 4.8591 4.9541 4.9663 5.0544 5.1356 + 5.2966 5.3556 5.3876 5.4418 5.5527 5.5666 5.5975 5.7916 + 5.8421 5.8796 6.0113 6.0794 6.1933 6.2188 6.3503 6.3958 + 6.4443 6.4697 6.4705 6.5044 6.5525 6.7826 6.8177 6.8488 + 6.8797 7.0662 7.1470 7.2387 7.2413 7.3791 8.4400 22.4519 + 22.5310 22.5877 22.6138 43.5061 43.8745 43.8849 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.235819 0.156006 + 2 O -0.197270 0.613935 + 3 H 0.344371 -0.004447 + 4 H 0.191994 -0.028209 + 5 C -0.370024 0.253516 + 6 C -0.147149 -0.010563 + 7 C -0.255522 0.002483 + 8 C 0.017033 -0.000477 + 9 O -0.476286 0.000441 + 10 H 0.113598 -0.002521 + 11 H 0.124075 -0.003051 + 12 H 0.082836 0.003649 + 13 H 0.110432 0.019087 + 14 H 0.116508 0.000255 + 15 H 0.088708 -0.000174 + 16 H 0.089493 0.000038 + 17 H 0.096013 0.000021 + 18 H 0.307008 0.000011 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.2167 Y 0.3180 Z 0.2591 + Tot 1.2840 + Quadrupole Moments (Debye-Ang) + XX -44.0181 XY 2.1474 YY -43.9446 + XZ -11.7585 YZ -2.0862 ZZ -42.3556 + Octopole Moments (Debye-Ang^2) + XXX -34.3841 XXY -0.2313 XYY 0.1182 + YYY -4.3926 XXZ 1.1179 XYZ 2.5827 + YYZ 1.2358 XZZ -8.1798 YZZ -3.2824 + ZZZ 4.6345 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1071.9131 XXXY 75.1147 XXYY -221.8834 + XYYY 11.3251 YYYY -296.7797 XXXZ -131.8170 + XXYZ -21.0348 XYYZ -5.6253 YYYZ -3.7567 + XXZZ -181.7834 XYZZ 9.5483 YYZZ -62.9931 + XZZZ -14.1974 YZZZ -8.8029 ZZZZ -120.4090 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0043824 0.0149757 -0.0008748 -0.0222880 0.0081999 0.0000165 + 2 0.0014305 0.0230155 0.0006601 -0.0279157 0.0067041 -0.0012858 + 3 0.0017721 0.0028464 -0.0016507 -0.0049895 0.0031870 -0.0001272 + 7 8 9 10 11 12 + 1 0.0001570 -0.0000211 -0.0003340 -0.0019175 -0.0025424 -0.0006693 + 2 -0.0002704 0.0000154 0.0004006 -0.0018477 -0.0010032 0.0003739 + 3 -0.0004988 0.0000197 0.0000930 -0.0024533 0.0011714 0.0000396 + 13 14 15 16 17 18 + 1 0.0010252 -0.0002502 0.0001191 -0.0000803 -0.0001097 0.0002115 + 2 -0.0003419 0.0000016 0.0000676 -0.0000023 0.0001124 -0.0001147 + 3 0.0006001 0.0001593 -0.0001994 -0.0000180 0.0000838 -0.0000356 + Max gradient component = 2.792E-02 + RMS gradient = 6.441E-03 + Gradient time: CPU 104.36 s wall 6.56 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 3 E= -384.581111 |G|= 0.047332 S_lin= 0.2968 S_tot= 0.2977 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4042554155 -1.1559012949 0.4300577677 + 2 O -2.7075601084 -0.3052250903 -0.5441955919 + 3 H -3.0451350853 -0.9582765271 1.1245984172 + 4 H -1.7760373112 0.8089907873 -0.2893993841 + 5 C -1.0033360326 1.5417157907 -0.0147778755 + 6 C 0.2213462205 0.7907921633 0.4800578215 + 7 C 0.8273023660 -0.1045120142 -0.5951004623 + 8 C 2.0480494801 -0.8742969245 -0.1191815551 + 9 O 3.1118020039 -0.0361209189 0.2951045607 + 10 H -0.8188536886 2.1100224821 -0.9324999549 + 11 H -1.4454874645 2.1917787016 0.7473903924 + 12 H -0.0714603432 0.1684216526 1.3340744810 + 13 H 0.9882326612 1.4728297806 0.8546675998 + 14 H 0.0772556330 -0.8207259029 -0.9437655275 + 15 H 1.1023498324 0.5029360956 -1.4668956319 + 16 H 1.7900599483 -1.4749835068 0.7556652554 + 17 H 2.3822596216 -1.5659353169 -0.9021023193 + 18 H 3.4177929292 0.4610460546 -0.4650299496 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.71576644 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6477 shell pairs + There are 35215 function pairs ( 44340 Cartesian) + Smallest overlap matrix eigenvalue = 1.80E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5818616924 2.59e-04 + 2 -384.5861032041 1.11e-04 + 3 -384.5867278372 7.71e-05 + 4 -384.5870473499 2.99e-05 + 5 -384.5871251045 2.17e-05 + 6 -384.5871617554 4.72e-06 + 7 -384.5871669694 2.33e-06 + 8 -384.5871678296 1.22e-06 + 9 -384.5871682196 7.50e-07 + 10 -384.5871684968 5.18e-07 + 11 -384.5871686445 3.89e-07 + 12 -384.5871687438 2.27e-07 + 13 -384.5871687808 9.47e-08 + 14 -384.5871687844 3.65e-08 + 15 -384.5871687847 1.19e-08 + 16 -384.5871687847 4.35e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 527.88s wall 33.00s + = 0.754491260 + SCF energy in the final basis set = -384.5871687847 + Total energy in the final basis set = -384.5871687847 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3662 -19.3407 -19.2406 -10.3196 -10.2716 -10.2709 -10.2616 -1.3090 + -1.1191 -0.9851 -0.8911 -0.8161 -0.7285 -0.6800 -0.6615 -0.6154 + -0.5824 -0.5780 -0.5505 -0.5302 -0.5082 -0.4889 -0.4499 -0.4383 + -0.4262 -0.4139 -0.4000 -0.3966 -0.3592 -0.3500 + -- Virtual -- + 0.0911 0.1126 0.1375 0.1535 0.1560 0.1685 0.1903 0.2051 + 0.2065 0.2114 0.2135 0.2229 0.2543 0.2775 0.2877 0.3003 + 0.3211 0.3232 0.3408 0.3621 0.3846 0.3940 0.4139 0.4375 + 0.4462 0.4534 0.4596 0.4686 0.4903 0.5016 0.5050 0.5086 + 0.5245 0.5287 0.5369 0.5439 0.5494 0.5566 0.5620 0.5771 + 0.5957 0.6031 0.6238 0.6421 0.6562 0.6641 0.6717 0.6957 + 0.7249 0.7338 0.7470 0.7722 0.8009 0.8424 0.8773 0.8993 + 0.9125 0.9209 0.9429 0.9629 0.9728 0.9824 1.0550 1.0759 + 1.0909 1.1142 1.1726 1.2071 1.2209 1.2337 1.2502 1.2594 + 1.2803 1.2958 1.2993 1.3284 1.3793 1.4025 1.4810 1.4957 + 1.5451 1.5598 1.5949 1.6363 1.6395 1.6529 1.6635 1.6696 + 1.6852 1.6976 1.7153 1.7307 1.7468 1.7514 1.8097 1.8163 + 1.8466 1.8621 1.8864 1.9058 1.9145 1.9346 1.9657 1.9720 + 1.9964 2.0240 2.0433 2.0611 2.0750 2.1272 2.1418 2.1552 + 2.1734 2.1870 2.2126 2.2589 2.3003 2.3184 2.3239 2.3427 + 2.3806 2.3929 2.4066 2.4124 2.4346 2.4668 2.5042 2.5235 + 2.5392 2.5511 2.5770 2.5791 2.6185 2.6345 2.6536 2.6632 + 2.6838 2.6944 2.7165 2.7459 2.7562 2.7634 2.7812 2.7917 + 2.7991 2.8027 2.8198 2.8531 2.8672 2.8872 2.9062 2.9593 + 2.9706 3.0029 3.0213 3.0837 3.1034 3.1439 3.1550 3.1581 + 3.1806 3.2285 3.2407 3.2545 3.2969 3.3206 3.3346 3.3392 + 3.3786 3.4020 3.4286 3.4479 3.4725 3.4877 3.5262 3.5482 + 3.5767 3.5903 3.6090 3.6375 3.6822 3.7086 3.7878 3.8082 + 3.8308 3.8404 3.9539 3.9635 3.9817 3.9957 4.0391 4.0608 + 4.1164 4.1725 4.2217 4.2587 4.2923 4.3749 4.4043 4.4870 + 4.5030 4.6126 4.6275 4.6614 4.6880 4.7414 4.7679 4.7858 + 4.8076 4.8243 4.8358 4.9308 4.9684 5.0068 5.1347 5.2189 + 5.3489 5.3569 5.4433 5.4886 5.5678 5.5938 5.6535 5.8432 + 5.8808 6.0127 6.0835 6.1754 6.2192 6.2902 6.3947 6.3975 + 6.4457 6.4560 6.4678 6.5538 6.7178 6.7840 6.8360 6.8809 + 7.0674 7.1063 7.2416 7.2525 7.3768 8.4907 22.4740 22.5527 + 22.5884 22.6136 43.4848 43.8484 43.8770 + + Beta MOs + -- Occupied -- +-19.3606 -19.3228 -19.2406 -10.3196 -10.2716 -10.2709 -10.2593 -1.2834 + -1.1191 -0.9458 -0.8891 -0.8126 -0.7248 -0.6766 -0.6484 -0.5827 + -0.5797 -0.5533 -0.5331 -0.5296 -0.5031 -0.4807 -0.4415 -0.4285 + -0.4223 -0.4017 -0.3926 -0.3777 -0.3525 + -- Virtual -- + -0.0508 0.0931 0.1128 0.1395 0.1539 0.1568 0.1770 0.1950 + 0.2056 0.2092 0.2125 0.2139 0.2234 0.2546 0.2785 0.2899 + 0.3020 0.3213 0.3249 0.3418 0.3668 0.3858 0.3955 0.4147 + 0.4384 0.4474 0.4580 0.4608 0.4694 0.4910 0.5042 0.5065 + 0.5148 0.5256 0.5300 0.5395 0.5472 0.5538 0.5590 0.5671 + 0.5789 0.5977 0.6041 0.6268 0.6463 0.6574 0.6660 0.6737 + 0.6965 0.7261 0.7385 0.7489 0.7738 0.8034 0.8438 0.8795 + 0.9000 0.9142 0.9227 0.9463 0.9663 0.9741 0.9839 1.0557 + 1.0766 1.0931 1.1162 1.1740 1.2089 1.2234 1.2350 1.2528 + 1.2615 1.2812 1.2977 1.3008 1.3454 1.3798 1.4083 1.4811 + 1.5098 1.5455 1.5618 1.5995 1.6374 1.6430 1.6565 1.6650 + 1.6706 1.6867 1.6990 1.7202 1.7334 1.7513 1.7572 1.8144 + 1.8210 1.8486 1.8630 1.8903 1.9109 1.9194 1.9353 1.9674 + 1.9744 1.9976 2.0251 2.0444 2.0676 2.0772 2.1328 2.1528 + 2.1578 2.1819 2.1926 2.2163 2.2627 2.3075 2.3215 2.3266 + 2.3442 2.3824 2.3940 2.4128 2.4171 2.4467 2.4691 2.5057 + 2.5253 2.5413 2.5533 2.5781 2.5816 2.6217 2.6399 2.6554 + 2.6649 2.6870 2.7015 2.7215 2.7471 2.7579 2.7664 2.7881 + 2.7942 2.8019 2.8089 2.8225 2.8576 2.8722 2.8913 2.9127 + 2.9609 2.9830 3.0079 3.0237 3.0966 3.1063 3.1477 3.1587 + 3.1664 3.1825 3.2311 3.2433 3.2564 3.3021 3.3222 3.3356 + 3.3407 3.3806 3.4035 3.4298 3.4516 3.4791 3.4887 3.5294 + 3.5497 3.5788 3.5924 3.6101 3.6388 3.6832 3.7110 3.7925 + 3.8108 3.8330 3.8422 3.9549 3.9690 3.9828 3.9964 4.0401 + 4.0648 4.1171 4.1755 4.2236 4.2600 4.3047 4.3770 4.4066 + 4.4897 4.5084 4.6147 4.6290 4.6623 4.6898 4.7448 4.7750 + 4.7979 4.8215 4.8329 4.8444 4.9549 4.9691 5.0227 5.1359 + 5.2662 5.3569 5.3676 5.4433 5.5240 5.5678 5.6160 5.6828 + 5.8432 5.8809 6.0127 6.0997 6.2148 6.2341 6.3340 6.3973 + 6.4427 6.4668 6.4775 6.4940 6.5538 6.7788 6.7840 6.8490 + 6.8810 7.0675 7.1411 7.2417 7.2630 7.3938 8.5043 22.4750 + 22.5550 22.5884 22.6137 43.4951 43.8626 43.8775 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.208287 0.196527 + 2 O -0.175798 0.674969 + 3 H 0.346917 -0.005599 + 4 H 0.155263 -0.019320 + 5 C -0.356337 0.146650 + 6 C -0.145822 -0.005419 + 7 C -0.253337 0.001142 + 8 C 0.018831 -0.000285 + 9 O -0.476415 0.000243 + 10 H 0.105691 -0.001467 + 11 H 0.116264 -0.001397 + 12 H 0.075923 0.002147 + 13 H 0.107752 0.011636 + 14 H 0.111811 0.000225 + 15 H 0.088221 -0.000088 + 16 H 0.087740 0.000026 + 17 H 0.094742 0.000002 + 18 H 0.306841 0.000007 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5404 Y -0.0321 Z 0.2927 + Tot 1.5683 + Quadrupole Moments (Debye-Ang) + XX -43.1425 XY 2.8572 YY -44.1165 + XZ -11.8374 YZ -2.1508 ZZ -42.3525 + Octopole Moments (Debye-Ang^2) + XXX -37.3104 XXY -1.4487 XYY -0.0288 + YYY -4.8944 XXZ 1.2681 XYZ 2.6919 + YYZ 1.3787 XZZ -8.4209 YZZ -3.3515 + ZZZ 4.8216 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1068.2979 XXXY 77.6288 XXYY -221.8333 + XYYY 12.0338 YYYY -298.4460 XXXZ -132.2167 + XXYZ -21.5191 XYYZ -5.8738 YYYZ -4.0701 + XXZZ -181.6411 XYZZ 9.5781 YYZZ -63.4375 + XZZZ -14.7474 YZZZ -9.1611 ZZZZ -120.6227 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0025199 0.0173059 0.0008456 -0.0078985 -0.0078962 0.0015486 + 2 0.0040255 0.0233901 0.0004097 -0.0140134 -0.0101440 0.0001390 + 3 0.0015630 0.0059618 -0.0041079 -0.0001142 -0.0021636 0.0002130 + 7 8 9 10 11 12 + 1 -0.0001621 0.0000272 -0.0004197 -0.0023717 -0.0032048 -0.0010399 + 2 -0.0004206 0.0000528 0.0004610 -0.0020451 -0.0007089 0.0001095 + 3 -0.0006858 0.0001507 0.0000830 -0.0035371 0.0019465 0.0003023 + 13 14 15 16 17 18 + 1 0.0007078 -0.0001895 0.0001318 -0.0000984 -0.0000765 0.0002705 + 2 -0.0012769 0.0000013 0.0000649 0.0000224 0.0000903 -0.0001576 + 3 0.0005284 0.0001250 -0.0002063 -0.0000642 0.0000483 -0.0000430 + Max gradient component = 2.339E-02 + RMS gradient = 5.088E-03 + Gradient time: CPU 103.59 s wall 6.51 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.581111 |G| = 0.047332 G.D1 = -0.047332 + IRC --- Point 2 E = -384.587169 |G| = 0.037388 G.D1 = -0.027460 + IRC --- Angle(G1/G2) = 42.74 Deg. Curvature = 0.1325 + IRC --- Minimum along SD direction = 0.357271 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.109316 + IRC --- chosen bisector length : B_len = 0.054658 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4032557014 -1.1589748929 0.4298845723 + 2 O -2.7133733073 -0.3107553324 -0.5481373563 + 3 H -3.0467661916 -0.9581579637 1.1275749287 + 4 H -1.7863416719 0.8004585972 -0.2934618395 + 5 C -0.9880783312 1.5581053299 -0.0098088525 + 6 C 0.2197162219 0.7895664013 0.4797250513 + 7 C 0.8276060040 -0.1042923099 -0.5947907608 + 8 C 2.0480029562 -0.8743399991 -0.1193250606 + 9 O 3.1119674195 -0.0362743885 0.2950944322 + 10 H -0.8179438958 2.1106441395 -0.9308024011 + 11 H -1.4442173210 2.1916900038 0.7463063237 + 12 H -0.0709177133 0.1686189306 1.3337867129 + 13 H 0.9883409186 1.4738985871 0.8546098547 + 14 H 0.0772470071 -0.8207259385 -0.9437646548 + 15 H 1.1023098758 0.5029238330 -1.4668438469 + 16 H 1.7900970402 -1.4750091503 0.7557183650 + 17 H 2.3822488506 -1.5659369835 -0.9020833318 + 18 H 3.4176830864 0.4611171483 -0.4650140927 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.41159273 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6476 shell pairs + There are 35210 function pairs ( 44334 Cartesian) + Smallest overlap matrix eigenvalue = 1.79E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5865539003 9.68e-05 + 2 -384.5869803353 2.41e-05 + 3 -384.5870085937 2.01e-05 + 4 -384.5870225252 7.81e-06 + 5 -384.5870263640 3.88e-06 + 6 -384.5870276467 1.28e-06 + 7 -384.5870280686 5.84e-07 + 8 -384.5870281169 2.19e-07 + 9 -384.5870281232 1.04e-07 + 10 -384.5870281257 6.42e-08 + 11 -384.5870281274 4.44e-08 + 12 -384.5870281284 3.32e-08 + 13 -384.5870281290 2.08e-08 + 14 -384.5870281293 9.20e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 445.41s wall 28.00s + = 0.754831311 + SCF energy in the final basis set = -384.5870281293 + Total energy in the final basis set = -384.5870281293 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3642 -19.3394 -19.2409 -10.3200 -10.2721 -10.2716 -10.2644 -1.3050 + -1.1194 -0.9826 -0.8921 -0.8167 -0.7283 -0.6797 -0.6592 -0.6137 + -0.5828 -0.5756 -0.5506 -0.5315 -0.5102 -0.4887 -0.4489 -0.4390 + -0.4278 -0.4146 -0.3998 -0.3961 -0.3573 -0.3482 + -- Virtual -- + 0.0910 0.1124 0.1373 0.1533 0.1556 0.1682 0.1900 0.2051 + 0.2057 0.2112 0.2132 0.2227 0.2540 0.2757 0.2878 0.2997 + 0.3206 0.3217 0.3400 0.3608 0.3848 0.3937 0.4144 0.4370 + 0.4462 0.4533 0.4590 0.4685 0.4888 0.5005 0.5037 0.5084 + 0.5237 0.5284 0.5348 0.5411 0.5489 0.5572 0.5623 0.5784 + 0.5969 0.6025 0.6230 0.6413 0.6561 0.6646 0.6694 0.6951 + 0.7237 0.7327 0.7486 0.7730 0.8001 0.8432 0.8780 0.8994 + 0.9113 0.9206 0.9420 0.9610 0.9715 0.9817 1.0548 1.0740 + 1.0925 1.1137 1.1719 1.2078 1.2216 1.2317 1.2515 1.2596 + 1.2804 1.2968 1.2998 1.3259 1.3802 1.4032 1.4810 1.4920 + 1.5445 1.5603 1.5909 1.6345 1.6366 1.6496 1.6629 1.6680 + 1.6843 1.6974 1.7144 1.7304 1.7448 1.7509 1.8082 1.8165 + 1.8488 1.8606 1.8843 1.9044 1.9140 1.9354 1.9643 1.9741 + 1.9959 2.0229 2.0444 2.0590 2.0732 2.1249 2.1431 2.1531 + 2.1743 2.1865 2.2143 2.2579 2.2961 2.3228 2.3241 2.3432 + 2.3799 2.3920 2.4016 2.4120 2.4309 2.4714 2.5048 2.5248 + 2.5413 2.5514 2.5761 2.5769 2.6186 2.6328 2.6518 2.6637 + 2.6821 2.6908 2.7162 2.7465 2.7563 2.7653 2.7810 2.7897 + 2.7968 2.8014 2.8200 2.8535 2.8713 2.8867 2.9058 2.9583 + 2.9707 3.0057 3.0199 3.0866 3.0994 3.1449 3.1504 3.1574 + 3.1774 3.2245 3.2400 3.2501 3.2939 3.3169 3.3347 3.3389 + 3.3787 3.4011 3.4268 3.4415 3.4706 3.4846 3.5195 3.5443 + 3.5756 3.5928 3.6095 3.6336 3.6808 3.7077 3.7830 3.8043 + 3.8273 3.8405 3.9542 3.9548 3.9810 3.9958 4.0427 4.0607 + 4.1161 4.1680 4.2226 4.2546 4.2887 4.3622 4.3972 4.4747 + 4.5180 4.6071 4.6318 4.6579 4.6896 4.7434 4.7693 4.7890 + 4.8116 4.8280 4.8355 4.9302 4.9675 5.0062 5.1356 5.2189 + 5.3483 5.3566 5.4430 5.4873 5.5675 5.5901 5.6491 5.8427 + 5.8805 6.0124 6.0701 6.1691 6.2134 6.2899 6.3945 6.3971 + 6.4464 6.4565 6.4666 6.5535 6.7121 6.7838 6.8348 6.8805 + 7.0673 7.1027 7.2410 7.2450 7.3734 8.4821 22.4669 22.5433 + 22.5887 22.6172 43.4832 43.8484 43.8770 + + Beta MOs + -- Occupied -- +-19.3587 -19.3217 -19.2409 -10.3200 -10.2721 -10.2716 -10.2619 -1.2798 + -1.1193 -0.9439 -0.8900 -0.8131 -0.7246 -0.6764 -0.6462 -0.5828 + -0.5788 -0.5522 -0.5323 -0.5308 -0.5051 -0.4808 -0.4429 -0.4298 + -0.4221 -0.4016 -0.3895 -0.3765 -0.3530 + -- Virtual -- + -0.0516 0.0930 0.1125 0.1394 0.1538 0.1565 0.1766 0.1947 + 0.2056 0.2083 0.2122 0.2136 0.2232 0.2543 0.2772 0.2902 + 0.3015 0.3209 0.3236 0.3412 0.3657 0.3859 0.3952 0.4153 + 0.4379 0.4476 0.4577 0.4606 0.4692 0.4901 0.5043 0.5058 + 0.5142 0.5250 0.5298 0.5381 0.5443 0.5519 0.5595 0.5658 + 0.5803 0.5990 0.6035 0.6260 0.6453 0.6572 0.6664 0.6714 + 0.6959 0.7248 0.7378 0.7506 0.7745 0.8027 0.8446 0.8803 + 0.9001 0.9131 0.9224 0.9455 0.9644 0.9733 0.9833 1.0556 + 1.0748 1.0950 1.1157 1.1734 1.2094 1.2242 1.2331 1.2539 + 1.2620 1.2814 1.2985 1.3015 1.3426 1.3808 1.4088 1.4811 + 1.5056 1.5450 1.5623 1.5956 1.6361 1.6416 1.6532 1.6643 + 1.6691 1.6858 1.6989 1.7199 1.7332 1.7510 1.7544 1.8125 + 1.8205 1.8508 1.8615 1.8880 1.9092 1.9192 1.9360 1.9662 + 1.9763 1.9970 2.0240 2.0456 2.0651 2.0754 2.1300 2.1521 + 2.1571 2.1839 2.1911 2.2182 2.2618 2.3044 2.3243 2.3279 + 2.3448 2.3817 2.3930 2.4106 2.4156 2.4402 2.4743 2.5063 + 2.5261 2.5434 2.5544 2.5772 2.5796 2.6215 2.6378 2.6540 + 2.6656 2.6851 2.6991 2.7200 2.7478 2.7579 2.7689 2.7876 + 2.7920 2.8021 2.8056 2.8225 2.8575 2.8772 2.8897 2.9123 + 2.9599 2.9830 3.0105 3.0226 3.0975 3.1054 3.1503 3.1559 + 3.1637 3.1787 3.2282 3.2425 3.2514 3.2988 3.3187 3.3362 + 3.3402 3.3808 3.4029 3.4285 3.4457 3.4767 3.4858 3.5228 + 3.5459 3.5778 3.5951 3.6105 3.6349 3.6819 3.7102 3.7877 + 3.8071 3.8296 3.8421 3.9558 3.9597 3.9820 3.9965 4.0440 + 4.0645 4.1169 4.1717 4.2243 4.2563 4.3007 4.3657 4.3995 + 4.4782 4.5215 4.6092 4.6332 4.6587 4.6912 4.7469 4.7787 + 4.7987 4.8262 4.8357 4.8437 4.9538 4.9682 5.0218 5.1370 + 5.2655 5.3566 5.3666 5.4430 5.5225 5.5676 5.6120 5.6779 + 5.8427 5.8805 6.0124 6.0859 6.2081 6.2275 6.3338 6.3970 + 6.4416 6.4668 6.4761 6.4938 6.5536 6.7724 6.7839 6.8477 + 6.8806 7.0673 7.1368 7.2414 7.2551 7.3901 8.4954 22.4684 + 22.5454 22.5887 22.6173 43.4934 43.8620 43.8778 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.212593 0.191267 + 2 O -0.181300 0.664230 + 3 H 0.346888 -0.005559 + 4 H 0.161083 -0.022731 + 5 C -0.363549 0.165425 + 6 C -0.143744 -0.006583 + 7 C -0.254649 0.001424 + 8 C 0.018699 -0.000327 + 9 O -0.476167 0.000286 + 10 H 0.109226 -0.001863 + 11 H 0.119806 -0.001771 + 12 H 0.078040 0.002501 + 13 H 0.106818 0.013495 + 14 H 0.112824 0.000265 + 15 H 0.088597 -0.000104 + 16 H 0.087935 0.000030 + 17 H 0.095287 0.000008 + 18 H 0.306800 0.000008 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.4734 Y 0.0431 Z 0.2974 + Tot 1.5037 + Quadrupole Moments (Debye-Ang) + XX -43.3723 XY 2.6628 YY -44.0748 + XZ -11.8779 YZ -2.1577 ZZ -42.3314 + Octopole Moments (Debye-Ang^2) + XXX -36.5498 XXY -1.0990 XYY -0.0512 + YYY -4.7039 XXZ 1.3694 XYZ 2.6761 + YYZ 1.3339 XZZ -8.4021 YZZ -3.2885 + ZZZ 4.8411 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1071.4119 XXXY 75.9438 XXYY -222.2181 + XYYY 10.7807 YYYY -299.9077 XXXZ -132.8555 + XXYZ -21.5167 XYYZ -5.9268 YYYZ -4.2311 + XXZZ -181.8365 XYZZ 9.2011 YYZZ -63.6065 + XZZZ -15.0135 YZZZ -9.3682 ZZZZ -120.5458 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0059697 0.0144120 -0.0023330 -0.0180401 0.0089842 -0.0033343 + 2 0.0027452 0.0208030 0.0015468 -0.0240355 0.0102836 -0.0028590 + 3 -0.0014569 0.0048054 -0.0008419 -0.0035629 0.0037138 -0.0010637 + 7 8 9 10 11 12 + 1 0.0007134 -0.0000816 -0.0003855 -0.0040087 -0.0023289 -0.0002095 + 2 -0.0001790 -0.0001055 0.0005219 -0.0050480 -0.0042429 0.0002919 + 3 0.0000128 -0.0002864 0.0001420 -0.0002573 -0.0015545 -0.0000865 + 13 14 15 16 17 18 + 1 0.0007683 -0.0003681 0.0001096 -0.0001124 -0.0000055 0.0002504 + 2 0.0004544 -0.0001326 0.0000237 0.0000037 0.0000892 -0.0001611 + 3 0.0005264 0.0000972 -0.0002587 0.0000117 0.0001127 -0.0000533 + Max gradient component = 2.404E-02 + RMS gradient = 5.969E-03 + Gradient time: CPU 103.24 s wall 6.49 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.587169 G.B = -0.013624 + IRC --- bisector search: b = 0.054658 E = -384.587028 G.B = 0.017727 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 2.298707275116767E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4038349746 -1.1571939308 0.4299849285 + 2 O -2.7100049140 -0.3075508952 -0.5458533449 + 3 H -3.0458210652 -0.9582266640 1.1258502222 + 4 H -1.7803709249 0.8054024797 -0.2911078950 + 5 C -0.9969192363 1.5486085939 -0.0126880975 + 6 C 0.2206607064 0.7902766554 0.4799178713 + 7 C 0.8274300644 -0.1044196151 -0.5949702139 + 8 C 2.0480299140 -0.8743150400 -0.1192419079 + 9 O 3.1118715713 -0.0361854622 0.2951003010 + 10 H -0.8184710651 2.1102839271 -0.9317860297 + 11 H -1.4449532915 2.1917413988 0.7469344752 + 12 H -0.0712321341 0.1685046201 1.3339534569 + 13 H 0.9882781901 1.4732792791 0.8546433145 + 14 H 0.0772520053 -0.8207259179 -0.9437651605 + 15 H 1.1023330282 0.5029309384 -1.4668738532 + 16 H 1.7900755477 -1.4749942914 0.7556875912 + 17 H 2.3822550917 -1.5659360178 -0.9020943339 + 18 H 3.4177467336 0.4610759539 -0.4650232808 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.58730311 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6476 shell pairs + There are 35210 function pairs ( 44334 Cartesian) + Smallest overlap matrix eigenvalue = 1.79E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5871603047 5.55e-05 + 2 -384.5873027413 1.44e-05 + 3 -384.5873124690 1.20e-05 + 4 -384.5873175024 4.53e-06 + 5 -384.5873187793 2.35e-06 + 6 -384.5873192247 7.34e-07 + 7 -384.5873193623 3.26e-07 + 8 -384.5873193772 1.28e-07 + 9 -384.5873193794 6.10e-08 + 10 -384.5873193803 3.75e-08 + 11 -384.5873193809 2.64e-08 + 12 -384.5873193812 1.99e-08 + 13 -384.5873193815 1.22e-08 + 14 -384.5873193817 5.32e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 434.75s wall 27.00s + = 0.754621843 + SCF energy in the final basis set = -384.5873193817 + Total energy in the final basis set = -384.5873193817 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3654 -19.3402 -19.2407 -10.3197 -10.2718 -10.2712 -10.2628 -1.3074 + -1.1192 -0.9841 -0.8915 -0.8163 -0.7284 -0.6798 -0.6606 -0.6147 + -0.5825 -0.5770 -0.5506 -0.5307 -0.5090 -0.4888 -0.4493 -0.4387 + -0.4269 -0.4142 -0.3999 -0.3965 -0.3583 -0.3494 + -- Virtual -- + 0.0911 0.1125 0.1375 0.1534 0.1558 0.1684 0.1902 0.2051 + 0.2062 0.2113 0.2134 0.2228 0.2542 0.2768 0.2878 0.3001 + 0.3209 0.3226 0.3405 0.3615 0.3847 0.3939 0.4141 0.4373 + 0.4462 0.4533 0.4594 0.4686 0.4898 0.5013 0.5044 0.5085 + 0.5242 0.5286 0.5361 0.5426 0.5491 0.5569 0.5621 0.5777 + 0.5962 0.6028 0.6235 0.6417 0.6562 0.6643 0.6707 0.6954 + 0.7244 0.7334 0.7477 0.7726 0.8006 0.8428 0.8776 0.8994 + 0.9120 0.9208 0.9425 0.9622 0.9722 0.9821 1.0549 1.0751 + 1.0916 1.1140 1.1723 1.2074 1.2212 1.2329 1.2508 1.2595 + 1.2804 1.2963 1.2995 1.3272 1.3797 1.4028 1.4810 1.4941 + 1.5449 1.5600 1.5932 1.6358 1.6382 1.6514 1.6633 1.6689 + 1.6849 1.6975 1.7149 1.7306 1.7463 1.7507 1.8090 1.8164 + 1.8476 1.8615 1.8855 1.9052 1.9143 1.9350 1.9652 1.9729 + 1.9962 2.0235 2.0438 2.0602 2.0743 2.1262 2.1424 2.1543 + 2.1738 2.1868 2.2134 2.2586 2.2986 2.3204 2.3239 2.3429 + 2.3803 2.3927 2.4045 2.4122 2.4331 2.4688 2.5045 2.5242 + 2.5402 2.5514 2.5768 2.5780 2.6185 2.6337 2.6527 2.6632 + 2.6830 2.6928 2.7163 2.7461 2.7562 2.7641 2.7811 2.7909 + 2.7986 2.8016 2.8198 2.8533 2.8691 2.8866 2.9060 2.9588 + 2.9706 3.0041 3.0208 3.0850 3.1019 3.1448 3.1531 3.1576 + 3.1791 3.2270 3.2405 3.2524 3.2954 3.3193 3.3349 3.3387 + 3.3787 3.4018 3.4279 3.4450 3.4717 3.4864 3.5234 3.5465 + 3.5761 3.5914 3.6091 3.6358 3.6816 3.7082 3.7858 3.8067 + 3.8293 3.8404 3.9543 3.9595 3.9814 3.9958 4.0407 4.0606 + 4.1164 4.1706 4.2222 4.2572 4.2907 4.3703 4.4009 4.4817 + 4.5082 4.6102 4.6293 4.6598 4.6886 4.7422 4.7685 4.7871 + 4.8092 4.8257 4.8355 4.9305 4.9681 5.0065 5.1351 5.2188 + 5.3486 5.3568 5.4432 5.4880 5.5677 5.5922 5.6516 5.8430 + 5.8807 6.0126 6.0778 6.1727 6.2168 6.2900 6.3946 6.3974 + 6.4460 6.4562 6.4672 6.5537 6.7152 6.7839 6.8354 6.8807 + 7.0674 7.1047 7.2414 7.2492 7.3753 8.4871 22.4711 22.5483 + 22.5885 22.6151 43.4841 43.8483 43.8770 + + Beta MOs + -- Occupied -- +-19.3599 -19.3224 -19.2407 -10.3197 -10.2718 -10.2712 -10.2604 -1.2819 + -1.1192 -0.9451 -0.8895 -0.8128 -0.7247 -0.6765 -0.6475 -0.5826 + -0.5793 -0.5529 -0.5328 -0.5301 -0.5040 -0.4807 -0.4420 -0.4290 + -0.4222 -0.4016 -0.3914 -0.3773 -0.3527 + -- Virtual -- + -0.0512 0.0931 0.1127 0.1395 0.1539 0.1567 0.1768 0.1949 + 0.2056 0.2088 0.2124 0.2138 0.2233 0.2545 0.2780 0.2900 + 0.3018 0.3211 0.3244 0.3416 0.3663 0.3858 0.3954 0.4149 + 0.4382 0.4474 0.4578 0.4607 0.4693 0.4907 0.5042 0.5062 + 0.5145 0.5254 0.5299 0.5390 0.5462 0.5528 0.5593 0.5664 + 0.5795 0.5982 0.6038 0.6265 0.6459 0.6573 0.6662 0.6726 + 0.6962 0.7255 0.7382 0.7496 0.7741 0.8031 0.8442 0.8798 + 0.9000 0.9138 0.9226 0.9460 0.9656 0.9737 0.9836 1.0556 + 1.0759 1.0939 1.1160 1.1737 1.2092 1.2238 1.2342 1.2533 + 1.2617 1.2813 1.2981 1.3010 1.3442 1.3803 1.4085 1.4811 + 1.5080 1.5453 1.5620 1.5979 1.6370 1.6424 1.6551 1.6647 + 1.6699 1.6863 1.6990 1.7201 1.7333 1.7517 1.7554 1.8136 + 1.8208 1.8496 1.8624 1.8893 1.9101 1.9193 1.9356 1.9670 + 1.9752 1.9974 2.0246 2.0449 2.0666 2.0765 2.1316 2.1526 + 2.1574 2.1827 2.1920 2.2171 2.2624 2.3063 2.3230 2.3269 + 2.3444 2.3821 2.3937 2.4120 2.4165 2.4441 2.4713 2.5061 + 2.5257 2.5423 2.5539 2.5778 2.5807 2.6215 2.6390 2.6547 + 2.6649 2.6861 2.7005 2.7207 2.7474 2.7580 2.7673 2.7879 + 2.7932 2.8022 2.8072 2.8225 2.8576 2.8743 2.8904 2.9124 + 2.9605 2.9830 3.0091 3.0233 3.0974 3.1057 3.1491 3.1577 + 3.1650 3.1808 3.2300 3.2430 3.2540 3.3006 3.3210 3.3360 + 3.3401 3.3807 3.4034 3.4293 3.4491 3.4780 3.4875 3.5267 + 3.5480 3.5782 3.5936 3.6101 3.6371 3.6826 3.7107 3.7905 + 3.8093 3.8315 3.8422 3.9553 3.9651 3.9825 3.9964 4.0418 + 4.0645 4.1170 4.1739 4.2240 4.2586 4.3030 4.3729 4.4033 + 4.4852 4.5123 4.6123 4.6307 4.6607 4.6903 4.7457 4.7766 + 4.7981 4.8233 4.8340 4.8440 4.9544 4.9687 5.0223 5.1364 + 5.2658 5.3568 5.3671 5.4432 5.5233 5.5677 5.6143 5.6807 + 5.8430 5.8807 6.0126 6.0939 6.2120 6.2313 6.3339 6.3972 + 6.4422 6.4667 6.4769 6.4939 6.5537 6.7759 6.7840 6.8485 + 6.8808 7.0674 7.1392 7.2416 7.2596 7.3922 8.5005 22.4722 + 22.5505 22.5885 22.6152 43.4943 43.8623 43.8776 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.210054 0.194402 + 2 O -0.178037 0.670593 + 3 H 0.346929 -0.005585 + 4 H 0.157778 -0.020685 + 5 C -0.359384 0.154263 + 6 C -0.144921 -0.005907 + 7 C -0.253893 0.001264 + 8 C 0.018787 -0.000304 + 9 O -0.476311 0.000260 + 10 H 0.107120 -0.001624 + 11 H 0.117699 -0.001544 + 12 H 0.076763 0.002294 + 13 H 0.107332 0.012386 + 14 H 0.112216 0.000241 + 15 H 0.088373 -0.000095 + 16 H 0.087814 0.000028 + 17 H 0.094966 0.000004 + 18 H 0.306823 0.000008 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.5140 Y -0.0018 Z 0.2945 + Tot 1.5424 + Quadrupole Moments (Debye-Ang) + XX -43.2345 XY 2.7776 YY -44.1002 + XZ -11.8543 YZ -2.1542 ZZ -42.3436 + Octopole Moments (Debye-Ang^2) + XXX -37.0081 XXY -1.3062 XYY -0.0400 + YYY -4.8198 XXZ 1.3098 XYZ 2.6856 + YYZ 1.3599 XZZ -8.4152 YZZ -3.3258 + ZZZ 4.8296 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1069.5560 XXXY 76.9349 XXYY -221.9894 + XYYY 11.5151 YYYY -299.0659 XXXZ -132.4817 + XXYZ -21.5194 XYYZ -5.8963 YYYZ -4.1387 + XXZZ -181.7176 XYZZ 9.4216 YYZZ -63.5088 + XZZZ -14.8585 YZZZ -9.2484 ZZZZ -120.5896 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0039847 0.0161008 -0.0005022 -0.0125586 -0.0003459 -0.0005297 + 2 0.0034640 0.0223414 0.0008882 -0.0186065 -0.0011429 -0.0011428 + 3 0.0003039 0.0054613 -0.0027245 -0.0017055 0.0004645 -0.0003344 + 7 8 9 10 11 12 + 1 0.0002077 -0.0000181 -0.0004060 -0.0030815 -0.0028654 -0.0006922 + 2 -0.0003187 -0.0000142 0.0004875 -0.0033260 -0.0022126 0.0001870 + 3 -0.0003937 -0.0000326 0.0001080 -0.0021730 0.0004740 0.0001400 + 13 14 15 16 17 18 + 1 0.0007376 -0.0002649 0.0001224 -0.0001043 -0.0000470 0.0002625 + 2 -0.0005429 -0.0000543 0.0000475 0.0000145 0.0000901 -0.0001592 + 3 0.0005309 0.0001141 -0.0002283 -0.0000325 0.0000755 -0.0000475 + Max gradient component = 2.234E-02 + RMS gradient = 5.048E-03 + Gradient time: CPU 103.31 s wall 6.49 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 4 E= -384.587319 |G|= 0.037095 S_lin= 0.4354 S_tot= 0.4409 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4123613641 -1.1646062424 0.4293347496 + 2 O -2.7444574650 -0.3553569600 -0.5575393478 + 3 H -3.0447464570 -0.9601272863 1.1316801925 + 4 H -1.7534980638 0.8452167603 -0.2874584284 + 5 C -0.9961791057 1.5510541118 -0.0136820595 + 6 C 0.2217941695 0.7927220966 0.4806333933 + 7 C 0.8269855779 -0.1037376206 -0.5941277045 + 8 C 2.0480686393 -0.8742845951 -0.1191721346 + 9 O 3.1127402392 -0.0372287028 0.2948692200 + 10 H -0.8118773326 2.1174007992 -0.9271362497 + 11 H -1.4388218535 2.1964760247 0.7459202662 + 12 H -0.0697510580 0.1681045448 1.3336539757 + 13 H 0.9866998173 1.4744410125 0.8535072243 + 14 H 0.0778189008 -0.8206097381 -0.9440092538 + 15 H 1.1020710628 0.5028292511 -1.4663853679 + 16 H 1.7902987743 -1.4750253264 0.7557571342 + 17 H 2.3823556747 -1.5661288275 -0.9022558206 + 18 H 3.4171850907 0.4614167101 -0.4649217456 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 319.96284225 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6468 shell pairs + There are 35152 function pairs ( 44266 Cartesian) + Smallest overlap matrix eigenvalue = 1.79E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5886683522 2.03e-04 + 2 -384.5912393512 7.05e-05 + 3 -384.5915512691 5.24e-05 + 4 -384.5916815062 1.92e-05 + 5 -384.5917096402 1.38e-05 + 6 -384.5917219490 2.79e-06 + 7 -384.5917237730 1.45e-06 + 8 -384.5917241472 8.07e-07 + 9 -384.5917243253 5.33e-07 + 10 -384.5917244911 3.67e-07 + 11 -384.5917245856 2.74e-07 + 12 -384.5917246367 1.61e-07 + 13 -384.5917246548 6.79e-08 + 14 -384.5917246566 2.55e-08 + 15 -384.5917246568 8.00e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 491.37s wall 31.00s + = 0.754125913 + SCF energy in the final basis set = -384.5917246568 + Total energy in the final basis set = -384.5917246568 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3731 -19.3424 -19.2401 -10.3191 -10.2709 -10.2692 -10.2557 -1.3177 + -1.1186 -0.9845 -0.8903 -0.8155 -0.7277 -0.6788 -0.6659 -0.6152 + -0.5838 -0.5811 -0.5509 -0.5295 -0.5078 -0.4900 -0.4495 -0.4373 + -0.4251 -0.4129 -0.3997 -0.3966 -0.3662 -0.3512 + -- Virtual -- + 0.0896 0.1130 0.1391 0.1535 0.1567 0.1718 0.1918 0.2060 + 0.2073 0.2115 0.2145 0.2234 0.2549 0.2776 0.2877 0.3011 + 0.3219 0.3230 0.3413 0.3625 0.3847 0.3939 0.4140 0.4379 + 0.4451 0.4526 0.4595 0.4690 0.4911 0.5012 0.5055 0.5094 + 0.5253 0.5288 0.5366 0.5444 0.5494 0.5574 0.5623 0.5775 + 0.5964 0.6042 0.6237 0.6419 0.6551 0.6642 0.6735 0.6961 + 0.7255 0.7313 0.7468 0.7709 0.8007 0.8443 0.8792 0.8991 + 0.9145 0.9211 0.9366 0.9612 0.9727 0.9826 1.0555 1.0763 + 1.0916 1.1140 1.1728 1.2066 1.2200 1.2333 1.2527 1.2585 + 1.2806 1.2971 1.3004 1.3297 1.3814 1.4007 1.4813 1.5127 + 1.5452 1.5583 1.5847 1.6289 1.6375 1.6501 1.6615 1.6696 + 1.6845 1.6986 1.7077 1.7291 1.7357 1.7531 1.8038 1.8160 + 1.8493 1.8639 1.8847 1.9118 1.9140 1.9352 1.9694 1.9759 + 1.9980 2.0271 2.0443 2.0587 2.0744 2.1261 2.1480 2.1578 + 2.1742 2.1855 2.2123 2.2556 2.2938 2.3197 2.3224 2.3420 + 2.3813 2.3934 2.4083 2.4105 2.4342 2.4705 2.5036 2.5263 + 2.5383 2.5524 2.5782 2.5792 2.6221 2.6311 2.6596 2.6656 + 2.6812 2.6905 2.7140 2.7474 2.7604 2.7668 2.7849 2.7879 + 2.7973 2.8016 2.8192 2.8532 2.8671 2.8860 2.9065 2.9593 + 2.9693 2.9988 3.0192 3.0730 3.1044 3.1346 3.1464 3.1557 + 3.1808 3.2281 3.2410 3.2584 3.2844 3.3182 3.3359 3.3390 + 3.3744 3.4026 3.4267 3.4356 3.4638 3.4887 3.5263 3.5495 + 3.5828 3.5933 3.6115 3.6372 3.6837 3.7169 3.7830 3.8052 + 3.8302 3.8424 3.9501 3.9568 3.9823 3.9971 4.0420 4.0610 + 4.1181 4.1798 4.2243 4.2636 4.2990 4.3830 4.4099 4.4971 + 4.5254 4.6200 4.6342 4.6649 4.6996 4.7385 4.7634 4.7866 + 4.7924 4.8201 4.8355 4.9161 4.9698 4.9926 5.1348 5.1951 + 5.3074 5.3574 5.4187 5.4440 5.5682 5.6035 5.6144 5.8436 + 5.8815 6.0134 6.0857 6.1828 6.2268 6.2731 6.3897 6.3980 + 6.4398 6.4498 6.4686 6.5542 6.6515 6.7846 6.8353 6.8813 + 7.0679 7.0968 7.2423 7.2637 7.3814 8.5217 22.4816 22.5691 + 22.5895 22.6171 43.4669 43.8308 43.8772 + + Beta MOs + -- Occupied -- +-19.3667 -19.3242 -19.2401 -10.3191 -10.2709 -10.2692 -10.2541 -1.2910 + -1.1186 -0.9434 -0.8889 -0.8131 -0.7251 -0.6760 -0.6517 -0.5818 + -0.5787 -0.5557 -0.5327 -0.5291 -0.5029 -0.4825 -0.4419 -0.4300 + -0.4226 -0.4015 -0.3932 -0.3777 -0.3519 + -- Virtual -- + -0.0502 0.0916 0.1131 0.1407 0.1539 0.1575 0.1795 0.1970 + 0.2063 0.2101 0.2137 0.2148 0.2239 0.2552 0.2786 0.2898 + 0.3023 0.3220 0.3246 0.3422 0.3668 0.3856 0.3952 0.4147 + 0.4387 0.4474 0.4566 0.4607 0.4698 0.4918 0.5043 0.5073 + 0.5149 0.5263 0.5299 0.5389 0.5478 0.5528 0.5593 0.5662 + 0.5791 0.5979 0.6052 0.6265 0.6464 0.6568 0.6655 0.6751 + 0.6970 0.7270 0.7366 0.7483 0.7720 0.8030 0.8456 0.8810 + 0.8999 0.9160 0.9231 0.9397 0.9642 0.9738 0.9838 1.0562 + 1.0769 1.0932 1.1160 1.1741 1.2084 1.2222 1.2345 1.2550 + 1.2602 1.2814 1.2992 1.3011 1.3483 1.3819 1.4074 1.4814 + 1.5276 1.5465 1.5618 1.5909 1.6340 1.6384 1.6519 1.6627 + 1.6705 1.6862 1.7001 1.7119 1.7320 1.7423 1.7539 1.8101 + 1.8176 1.8511 1.8649 1.8888 1.9144 1.9212 1.9356 1.9706 + 1.9776 1.9990 2.0281 2.0452 2.0646 2.0771 2.1316 2.1549 + 2.1644 2.1840 2.1922 2.2158 2.2600 2.3023 2.3208 2.3255 + 2.3438 2.3834 2.3945 2.4105 2.4174 2.4453 2.4719 2.5051 + 2.5278 2.5401 2.5543 2.5797 2.5809 2.6253 2.6364 2.6615 + 2.6672 2.6925 2.6953 2.7170 2.7484 2.7619 2.7691 2.7918 + 2.7944 2.8021 2.8037 2.8215 2.8570 2.8724 2.8910 2.9126 + 2.9619 2.9838 3.0043 3.0214 3.0843 3.1067 3.1413 3.1526 + 3.1576 3.1821 3.2313 3.2437 3.2596 3.2903 3.3193 3.3370 + 3.3398 3.3769 3.4037 3.4291 3.4396 3.4660 3.4892 3.5281 + 3.5505 3.5841 3.5944 3.6122 3.6380 3.6845 3.7188 3.7879 + 3.8078 3.8317 3.8435 3.9540 3.9575 3.9830 3.9976 4.0426 + 4.0633 4.1185 4.1817 4.2253 4.2646 4.3124 4.3844 4.4113 + 4.4986 4.5306 4.6214 4.6363 4.6659 4.7019 4.7458 4.7740 + 4.7926 4.8116 4.8271 4.8412 4.9461 4.9703 5.0041 5.1357 + 5.2442 5.3360 5.3575 5.4440 5.4548 5.5682 5.6273 5.6378 + 5.8436 5.8815 6.0134 6.1035 6.2245 6.2437 6.3196 6.3979 + 6.4392 6.4633 6.4807 6.4860 6.5543 6.7172 6.7847 6.8492 + 6.8814 7.0680 7.1314 7.2423 7.2739 7.3981 8.5364 22.4821 + 22.5707 22.5895 22.6171 43.4785 43.8452 43.8775 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.193002 0.219691 + 2 O -0.170288 0.701184 + 3 H 0.348032 -0.006334 + 4 H 0.133128 -0.014965 + 5 C -0.349669 0.094599 + 6 C -0.141108 -0.002958 + 7 C -0.253722 0.000514 + 8 C 0.019592 -0.000211 + 9 O -0.476285 0.000157 + 10 H 0.103934 -0.001180 + 11 H 0.114330 -0.000640 + 12 H 0.073032 0.001564 + 13 H 0.105549 0.008321 + 14 H 0.110212 0.000283 + 15 H 0.088228 -0.000051 + 16 H 0.086887 0.000020 + 17 H 0.094419 -0.000002 + 18 H 0.306733 0.000006 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6523 Y -0.1582 Z 0.3378 + Tot 1.6939 + Quadrupole Moments (Debye-Ang) + XX -42.9283 XY 3.0896 YY -44.1388 + XZ -11.9758 YZ -2.2101 ZZ -42.3213 + Octopole Moments (Debye-Ang^2) + XXX -37.7758 XXY -1.6364 XYY -0.1091 + YYY -4.6565 XXZ 1.6653 XYZ 2.7962 + YYZ 1.4592 XZZ -8.4777 YZZ -3.2240 + ZZZ 5.0671 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1074.0761 XXXY 76.0930 XXYY -222.7293 + XYYY 10.1053 YYYY -301.9160 XXXZ -133.9007 + XXYZ -21.9940 XYYZ -6.1859 YYYZ -4.5408 + XXZZ -182.3134 XYZZ 8.8336 YYZZ -64.1127 + XZZZ -15.7927 YZZZ -9.7838 ZZZZ -120.9272 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0024895 0.0140354 0.0004330 0.0037021 -0.0114174 0.0000911 + 2 0.0050895 0.0176524 0.0007073 -0.0020552 -0.0121137 0.0002695 + 3 -0.0005916 0.0067960 -0.0038406 0.0034945 -0.0035869 -0.0000524 + 7 8 9 10 11 12 + 1 -0.0003056 0.0000340 -0.0004202 -0.0042322 -0.0032133 -0.0006888 + 2 -0.0004463 0.0000535 0.0004411 -0.0045555 -0.0031111 -0.0003221 + 3 -0.0004161 0.0001167 0.0001033 -0.0017897 -0.0001716 0.0003384 + 13 14 15 16 17 18 + 1 -0.0007744 -0.0000904 0.0000830 -0.0000995 0.0000943 0.0002795 + 2 -0.0013219 -0.0001248 -0.0000209 0.0000388 -0.0000002 -0.0001805 + 3 -0.0001105 -0.0000130 -0.0001399 -0.0000677 -0.0000081 -0.0000608 + Max gradient component = 1.765E-02 + RMS gradient = 4.279E-03 + Gradient time: CPU 102.60 s wall 6.45 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.587319 |G| = 0.037095 G.D1 = -0.037095 + IRC --- Point 2 E = -384.591725 |G| = 0.031446 G.D1 = -0.020131 + IRC --- Angle(G1/G2) = 50.20 Deg. Curvature = 0.1131 + IRC --- Minimum along SD direction = 0.327994 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.127251 + IRC --- chosen bisector length : B_len = 0.063625 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4112401190 -1.1673235600 0.4304065265 + 2 O -2.7449451699 -0.3537330119 -0.5602735078 + 3 H -3.0458301935 -0.9600697020 1.1336124312 + 4 H -1.7716069293 0.8279034283 -0.2936935126 + 5 C -0.9821393534 1.5651200405 -0.0086580256 + 6 C 0.2211124895 0.7911592637 0.4803417385 + 7 C 0.8275935201 -0.1035153615 -0.5940237576 + 8 C 2.0480063785 -0.8743673664 -0.1193543309 + 9 O 3.1128362660 -0.0372637406 0.2948543879 + 10 H -0.8098328009 2.1195918237 -0.9272023158 + 11 H -1.4378320578 2.1980352327 0.7466439150 + 12 H -0.0696222610 0.1687111159 1.3333766013 + 13 H 0.9884663597 1.4755285717 0.8542146707 + 14 H 0.0776495516 -0.8205103789 -0.9438707948 + 15 H 1.1020973016 0.5029064770 -1.4664530959 + 16 H 1.7903128010 -1.4750588256 0.7558078009 + 17 H 2.3821863493 -1.5660321460 -0.9021648616 + 18 H 3.4171131144 0.4614741514 -0.4648958260 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 319.68798350 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6468 shell pairs + There are 35152 function pairs ( 44266 Cartesian) + Smallest overlap matrix eigenvalue = 1.79E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5905662627 1.16e-04 + 2 -384.5911704022 3.16e-05 + 3 -384.5912191758 2.31e-05 + 4 -384.5912414123 9.11e-06 + 5 -384.5912469339 5.56e-06 + 6 -384.5912493356 1.55e-06 + 7 -384.5912499698 7.19e-07 + 8 -384.5912500482 3.37e-07 + 9 -384.5912500714 2.01e-07 + 10 -384.5912500879 1.40e-07 + 11 -384.5912500991 1.06e-07 + 12 -384.5912501061 7.35e-08 + 13 -384.5912501105 3.36e-08 + 14 -384.5912501112 1.27e-08 + 15 -384.5912501112 4.85e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 477.73s wall 30.00s + = 0.754412819 + SCF energy in the final basis set = -384.5912501112 + Total energy in the final basis set = -384.5912501112 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3702 -19.3418 -19.2404 -10.3195 -10.2715 -10.2701 -10.2603 -1.3121 + -1.1189 -0.9833 -0.8911 -0.8157 -0.7271 -0.6784 -0.6631 -0.6136 + -0.5823 -0.5800 -0.5508 -0.5307 -0.5092 -0.4892 -0.4482 -0.4381 + -0.4267 -0.4138 -0.3997 -0.3968 -0.3617 -0.3509 + -- Virtual -- + 0.0897 0.1128 0.1384 0.1534 0.1561 0.1700 0.1909 0.2057 + 0.2063 0.2112 0.2141 0.2231 0.2545 0.2755 0.2873 0.3003 + 0.3210 0.3216 0.3406 0.3608 0.3848 0.3935 0.4145 0.4374 + 0.4454 0.4527 0.4591 0.4688 0.4893 0.5000 0.5042 0.5091 + 0.5241 0.5284 0.5349 0.5412 0.5488 0.5577 0.5623 0.5787 + 0.5977 0.6031 0.6227 0.6405 0.6552 0.6642 0.6699 0.6951 + 0.7239 0.7299 0.7477 0.7719 0.7999 0.8446 0.8796 0.8990 + 0.9128 0.9206 0.9367 0.9597 0.9714 0.9820 1.0553 1.0747 + 1.0930 1.1134 1.1721 1.2077 1.2205 1.2316 1.2536 1.2586 + 1.2808 1.2978 1.3004 1.3268 1.3818 1.4013 1.4812 1.5056 + 1.5444 1.5592 1.5829 1.6258 1.6352 1.6482 1.6613 1.6677 + 1.6834 1.6974 1.7075 1.7287 1.7354 1.7525 1.8029 1.8157 + 1.8505 1.8621 1.8827 1.9084 1.9127 1.9356 1.9668 1.9771 + 1.9965 2.0248 2.0453 2.0561 2.0727 2.1237 2.1468 2.1556 + 2.1744 2.1850 2.2135 2.2552 2.2919 2.3222 2.3229 2.3430 + 2.3799 2.3924 2.4030 2.4091 2.4314 2.4716 2.5034 2.5263 + 2.5397 2.5520 2.5748 2.5778 2.6199 2.6289 2.6564 2.6619 + 2.6799 2.6851 2.7143 2.7476 2.7585 2.7671 2.7830 2.7850 + 2.7927 2.7998 2.8194 2.8532 2.8680 2.8849 2.9053 2.9577 + 2.9687 3.0004 3.0179 3.0747 3.1004 3.1363 3.1469 3.1563 + 3.1783 3.2233 3.2400 3.2525 3.2842 3.3147 3.3344 3.3403 + 3.3749 3.4009 3.4226 3.4332 3.4625 3.4859 3.5197 3.5454 + 3.5801 3.5927 3.6109 3.6339 3.6819 3.7109 3.7803 3.8016 + 3.8266 3.8421 3.9443 3.9567 3.9815 3.9969 4.0445 4.0606 + 4.1175 4.1721 4.2243 4.2582 4.2917 4.3686 4.4008 4.4829 + 4.5234 4.6120 4.6348 4.6601 4.6951 4.7402 4.7635 4.7889 + 4.7996 4.8233 4.8349 4.9173 4.9687 4.9941 5.1364 5.1985 + 5.3175 5.3571 5.4279 5.4437 5.5679 5.5957 5.6122 5.8431 + 5.8810 6.0130 6.0745 6.1712 6.2186 6.2745 6.3883 6.3977 + 6.4409 6.4503 6.4654 6.5539 6.6564 6.7845 6.8336 6.8809 + 7.0678 7.0915 7.2419 7.2525 7.3743 8.5017 22.4701 22.5459 + 22.5895 22.6196 43.4652 43.8326 43.8772 + + Beta MOs + -- Occupied -- +-19.3642 -19.3238 -19.2403 -10.3195 -10.2715 -10.2701 -10.2585 -1.2858 + -1.1188 -0.9428 -0.8896 -0.8130 -0.7244 -0.6757 -0.6493 -0.5821 + -0.5777 -0.5543 -0.5319 -0.5302 -0.5045 -0.4818 -0.4425 -0.4301 + -0.4225 -0.4012 -0.3903 -0.3773 -0.3525 + -- Virtual -- + -0.0517 0.0917 0.1129 0.1403 0.1538 0.1570 0.1782 0.1960 + 0.2061 0.2089 0.2127 0.2144 0.2236 0.2548 0.2770 0.2896 + 0.3017 0.3214 0.3231 0.3416 0.3653 0.3858 0.3949 0.4152 + 0.4381 0.4477 0.4568 0.4605 0.4695 0.4906 0.5044 0.5064 + 0.5141 0.5252 0.5296 0.5375 0.5443 0.5512 0.5595 0.5653 + 0.5804 0.5994 0.6042 0.6258 0.6448 0.6567 0.6656 0.6716 + 0.6959 0.7251 0.7356 0.7492 0.7731 0.8022 0.8459 0.8815 + 0.8998 0.9145 0.9226 0.9399 0.9628 0.9728 0.9833 1.0559 + 1.0753 1.0949 1.1155 1.1734 1.2093 1.2229 1.2330 1.2557 + 1.2606 1.2817 1.2995 1.3015 1.3448 1.3825 1.4076 1.4814 + 1.5202 1.5455 1.5624 1.5891 1.6323 1.6366 1.6500 1.6624 + 1.6689 1.6851 1.6991 1.7124 1.7317 1.7416 1.7534 1.8083 + 1.8173 1.8524 1.8631 1.8865 1.9117 1.9193 1.9360 1.9683 + 1.9788 1.9976 2.0258 2.0463 2.0620 2.0752 2.1287 2.1531 + 2.1626 2.1847 2.1906 2.2173 2.2596 2.3008 2.3231 2.3261 + 2.3448 2.3819 2.3933 2.4099 2.4137 2.4408 2.4735 2.5048 + 2.5276 2.5418 2.5545 2.5770 2.5790 2.6225 2.6342 2.6586 + 2.6637 2.6876 2.6922 2.7168 2.7486 2.7599 2.7702 2.7897 + 2.7915 2.7973 2.8023 2.8216 2.8567 2.8734 2.8889 2.9111 + 2.9604 2.9827 3.0063 3.0202 3.0870 3.1031 3.1446 3.1520 + 3.1588 3.1793 3.2274 3.2423 3.2534 3.2899 3.3160 3.3357 + 3.3410 3.3775 3.4022 3.4265 3.4360 3.4650 3.4866 3.5218 + 3.5467 3.5816 3.5942 3.6117 3.6348 3.6827 3.7129 3.7851 + 3.8044 3.8283 3.8433 3.9485 3.9575 3.9822 3.9974 4.0455 + 4.0632 4.1181 4.1747 4.2254 4.2595 4.3046 4.3713 4.4025 + 4.4858 4.5267 4.6138 4.6362 4.6609 4.6965 4.7475 4.7751 + 4.7943 4.8182 4.8305 4.8401 4.9457 4.9692 5.0065 5.1374 + 5.2470 5.3433 5.3571 5.4437 5.4653 5.5679 5.6189 5.6356 + 5.8431 5.8810 6.0130 6.0916 6.2123 6.2342 6.3210 6.3976 + 6.4368 6.4630 6.4772 6.4862 6.5540 6.7210 6.7845 6.8473 + 6.8810 7.0678 7.1258 7.2420 7.2628 7.3908 8.5159 22.4711 + 22.5475 22.5895 22.6196 43.4765 43.8466 43.8776 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.199776 0.210656 + 2 O -0.174616 0.690015 + 3 H 0.347929 -0.006121 + 4 H 0.143399 -0.019068 + 5 C -0.360726 0.118024 + 6 C -0.139477 -0.004230 + 7 C -0.254698 0.000821 + 8 C 0.019497 -0.000253 + 9 O -0.476097 0.000205 + 10 H 0.107399 -0.001511 + 11 H 0.117992 -0.001039 + 12 H 0.075459 0.001903 + 13 H 0.104989 0.010344 + 14 H 0.111253 0.000290 + 15 H 0.088647 -0.000069 + 16 H 0.087169 0.000024 + 17 H 0.094966 0.000003 + 18 H 0.306691 0.000007 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.5805 Y -0.0769 Z 0.3336 + Tot 1.6172 + Quadrupole Moments (Debye-Ang) + XX -43.1618 XY 2.8892 YY -44.1240 + XZ -11.9841 YZ -2.2050 ZZ -42.3123 + Octopole Moments (Debye-Ang^2) + XXX -37.0792 XXY -1.3118 XYY -0.0679 + YYY -4.5472 XXZ 1.6650 XYZ 2.7617 + YYZ 1.4155 XZZ -8.4610 YZZ -3.2047 + ZZZ 5.0540 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1076.3349 XXXY 74.7159 XXYY -223.1810 + XYYY 9.1489 YYYY -303.1766 XXXZ -134.1347 + XXYZ -21.9161 XYYZ -6.2184 YYYZ -4.6063 + XXZZ -182.4169 XYZZ 8.5965 YYZZ -64.2521 + XZZZ -15.9264 YZZZ -9.8860 ZZZZ -120.9199 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0051161 0.0119897 -0.0014464 -0.0135535 0.0102428 -0.0043035 + 2 0.0031387 0.0179274 0.0012766 -0.0189753 0.0102822 -0.0030318 + 3 -0.0006706 0.0040947 -0.0016446 -0.0023634 0.0046796 -0.0014015 + 7 8 9 10 11 12 + 1 0.0006435 -0.0001399 -0.0003717 -0.0050952 -0.0028118 -0.0000546 + 2 -0.0000506 -0.0001352 0.0005533 -0.0059926 -0.0051836 0.0000239 + 3 0.0001826 -0.0003500 0.0001275 -0.0003036 -0.0023130 -0.0001031 + 13 14 15 16 17 18 + 1 -0.0001347 -0.0003460 0.0000391 -0.0001037 0.0000860 0.0002438 + 2 0.0006694 -0.0003153 -0.0000740 0.0000035 0.0000861 -0.0002027 + 3 0.0001650 -0.0000598 -0.0001640 0.0000243 0.0001304 -0.0000306 + Max gradient component = 1.898E-02 + RMS gradient = 5.165E-03 + Gradient time: CPU 102.58 s wall 6.45 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.591725 G.B = -0.013339 + IRC --- bisector search: b = 0.063625 E = -384.591250 G.B = 0.026159 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 2.040365826919380E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4120017981 -1.1654776442 0.4296784519 + 2 O -2.7446138644 -0.3548361849 -0.5584161507 + 3 H -3.0450939946 -0.9601088199 1.1322998316 + 4 H -1.7593052975 0.8396646419 -0.2894579237 + 5 C -0.9916767738 1.5555648381 -0.0120709293 + 6 C 0.2215755652 0.7922209202 0.4805398641 + 7 C 0.8271805356 -0.1036663455 -0.5940943704 + 8 C 2.0480486732 -0.8743111386 -0.1192305622 + 9 O 3.1127710335 -0.0372399389 0.2948644636 + 10 H -0.8112216828 2.1181034269 -0.9271574361 + 11 H -1.4385044413 2.1969760386 0.7461523292 + 12 H -0.0697097548 0.1682990628 1.3335650260 + 13 H 0.9872663202 1.4747897760 0.8537340915 + 14 H 0.0777645932 -0.8205778751 -0.9439648521 + 15 H 1.1020794772 0.5028540162 -1.4664070872 + 16 H 1.7903032725 -1.4750360691 0.7557733822 + 17 H 2.3823013746 -1.5660978232 -0.9022266514 + 18 H 3.4171620090 0.4614351306 -0.4649134336 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 319.87353243 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6468 shell pairs + There are 35152 function pairs ( 44266 Cartesian) + Smallest overlap matrix eigenvalue = 1.79E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5915318417 7.77e-05 + 2 -384.5918117156 2.28e-05 + 3 -384.5918357404 1.64e-05 + 4 -384.5918469064 6.23e-06 + 5 -384.5918494260 3.90e-06 + 6 -384.5918505412 1.03e-06 + 7 -384.5918508096 4.72e-07 + 8 -384.5918508431 2.32e-07 + 9 -384.5918508544 1.39e-07 + 10 -384.5918508627 9.69e-08 + 11 -384.5918508679 7.42e-08 + 12 -384.5918508714 5.10e-08 + 13 -384.5918508736 2.27e-08 + 14 -384.5918508739 8.60e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 445.39s wall 28.00s + = 0.754202417 + SCF energy in the final basis set = -384.5918508739 + Total energy in the final basis set = -384.5918508739 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3722 -19.3423 -19.2402 -10.3193 -10.2711 -10.2694 -10.2571 -1.3160 + -1.1187 -0.9842 -0.8905 -0.8155 -0.7275 -0.6786 -0.6650 -0.6148 + -0.5831 -0.5810 -0.5509 -0.5298 -0.5082 -0.4897 -0.4490 -0.4376 + -0.4257 -0.4132 -0.3997 -0.3967 -0.3647 -0.3512 + -- Virtual -- + 0.0896 0.1129 0.1389 0.1535 0.1565 0.1712 0.1915 0.2059 + 0.2070 0.2114 0.2144 0.2233 0.2548 0.2770 0.2876 0.3009 + 0.3217 0.3225 0.3411 0.3619 0.3847 0.3937 0.4141 0.4378 + 0.4452 0.4526 0.4594 0.4689 0.4906 0.5010 0.5051 0.5093 + 0.5249 0.5287 0.5361 0.5432 0.5492 0.5576 0.5623 0.5779 + 0.5968 0.6039 0.6234 0.6414 0.6551 0.6642 0.6722 0.6957 + 0.7250 0.7308 0.7471 0.7712 0.8005 0.8444 0.8793 0.8991 + 0.9140 0.9209 0.9367 0.9608 0.9723 0.9824 1.0554 1.0758 + 1.0921 1.1138 1.1726 1.2070 1.2201 1.2328 1.2530 1.2585 + 1.2807 1.2974 1.3003 1.3287 1.3815 1.4009 1.4813 1.5104 + 1.5450 1.5586 1.5841 1.6280 1.6367 1.6495 1.6614 1.6690 + 1.6841 1.6982 1.7077 1.7289 1.7355 1.7528 1.8034 1.8159 + 1.8497 1.8633 1.8840 1.9107 1.9136 1.9353 1.9686 1.9763 + 1.9975 2.0263 2.0447 2.0579 2.0739 2.1253 2.1475 2.1571 + 2.1743 2.1853 2.2128 2.2555 2.2934 2.3206 2.3224 2.3423 + 2.3808 2.3933 2.4076 2.4091 2.4335 2.4706 2.5036 2.5264 + 2.5389 2.5524 2.5773 2.5786 2.6213 2.6302 2.6585 2.6639 + 2.6804 2.6885 2.7140 2.7475 2.7597 2.7669 2.7843 2.7871 + 2.7958 2.8009 2.8192 2.8532 2.8674 2.8853 2.9061 2.9588 + 2.9691 2.9993 3.0188 3.0735 3.1032 3.1352 3.1466 3.1558 + 3.1800 3.2266 3.2407 3.2563 3.2842 3.3173 3.3353 3.3394 + 3.3746 3.4022 3.4254 3.4346 3.4635 3.4878 3.5241 3.5482 + 3.5820 3.5930 3.6112 3.6361 3.6831 3.7149 3.7821 3.8041 + 3.8291 3.8424 3.9483 3.9568 3.9821 3.9971 4.0429 4.0608 + 4.1180 4.1775 4.2244 4.2621 4.2966 4.3793 4.4068 4.4942 + 4.5217 4.6176 4.6340 4.6632 4.6977 4.7389 4.7633 4.7873 + 4.7947 4.8211 4.8349 4.9164 4.9695 4.9930 5.1355 5.1960 + 5.3106 5.3573 5.4213 5.4439 5.5681 5.6009 5.6135 5.8434 + 5.8813 6.0133 6.0821 6.1790 6.2242 6.2735 6.3892 6.3979 + 6.4401 6.4499 6.4675 6.5541 6.6528 6.7846 6.8347 6.8812 + 7.0679 7.0949 7.2422 7.2600 7.3791 8.5153 22.4784 22.5606 + 22.5895 22.6179 43.4663 43.8313 43.8772 + + Beta MOs + -- Occupied -- +-19.3660 -19.3241 -19.2401 -10.3193 -10.2711 -10.2694 -10.2555 -1.2894 + -1.1186 -0.9432 -0.8891 -0.8130 -0.7248 -0.6759 -0.6510 -0.5819 + -0.5784 -0.5553 -0.5325 -0.5294 -0.5034 -0.4822 -0.4420 -0.4299 + -0.4227 -0.4013 -0.3924 -0.3776 -0.3521 + -- Virtual -- + -0.0507 0.0916 0.1131 0.1406 0.1539 0.1573 0.1791 0.1967 + 0.2063 0.2097 0.2133 0.2147 0.2238 0.2551 0.2781 0.2898 + 0.3022 0.3218 0.3242 0.3420 0.3663 0.3857 0.3951 0.4148 + 0.4385 0.4475 0.4567 0.4607 0.4697 0.4915 0.5044 0.5071 + 0.5147 0.5260 0.5298 0.5385 0.5468 0.5521 0.5594 0.5658 + 0.5795 0.5983 0.6048 0.6263 0.6459 0.6568 0.6656 0.6739 + 0.6966 0.7263 0.7363 0.7486 0.7723 0.8027 0.8457 0.8812 + 0.8999 0.9155 0.9229 0.9398 0.9638 0.9734 0.9837 1.0561 + 1.0765 1.0938 1.1159 1.1739 1.2087 1.2225 1.2340 1.2553 + 1.2603 1.2815 1.2994 1.3012 1.3471 1.3821 1.4074 1.4814 + 1.5253 1.5462 1.5619 1.5903 1.6336 1.6377 1.6513 1.6626 + 1.6700 1.6858 1.6998 1.7121 1.7319 1.7421 1.7536 1.8095 + 1.8175 1.8515 1.8643 1.8880 1.9136 1.9205 1.9358 1.9700 + 1.9780 1.9985 2.0273 2.0456 2.0638 2.0765 2.1307 2.1543 + 2.1638 2.1842 2.1917 2.2163 2.2599 2.3021 2.3217 2.3255 + 2.3441 2.3829 2.3942 2.4104 2.4163 2.4444 2.4720 2.5051 + 2.5279 2.5407 2.5545 2.5794 2.5798 2.6243 2.6356 2.6605 + 2.6654 2.6909 2.6940 2.7169 2.7484 2.7612 2.7694 2.7912 + 2.7935 2.8010 2.8025 2.8215 2.8570 2.8725 2.8901 2.9120 + 2.9614 2.9834 3.0049 3.0210 3.0852 3.1056 3.1425 3.1524 + 3.1579 3.1812 3.2301 3.2432 3.2574 3.2901 3.3185 3.3365 + 3.3401 3.3771 3.4033 3.4284 3.4382 3.4657 3.4885 3.5261 + 3.5493 3.5833 3.5943 3.6119 3.6370 3.6839 3.7168 3.7870 + 3.8068 3.8306 3.8435 3.9524 3.9575 3.9828 3.9975 4.0437 + 4.0631 4.1185 4.1795 4.2255 4.2632 4.3099 4.3810 4.4083 + 4.4962 4.5263 4.6192 4.6357 4.6641 4.6995 4.7463 4.7742 + 4.7931 4.8136 4.8281 4.8405 4.9459 4.9699 5.0047 5.1364 + 5.2450 5.3383 5.3574 5.4439 5.4580 5.5681 5.6245 5.6369 + 5.8435 5.8813 6.0133 6.0996 6.2206 6.2406 6.3200 6.3978 + 6.4384 6.4632 6.4795 6.4860 6.5542 6.7182 6.7846 6.8486 + 6.8812 7.0679 7.1295 7.2422 7.2703 7.3957 8.5298 22.4790 + 22.5622 22.5895 22.6180 43.4777 43.8456 43.8775 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.195086 0.216942 + 2 O -0.171526 0.697917 + 3 H 0.348028 -0.006270 + 4 H 0.136454 -0.016196 + 5 C -0.353274 0.101565 + 6 C -0.140586 -0.003305 + 7 C -0.254027 0.000599 + 8 C 0.019575 -0.000222 + 9 O -0.476225 0.000171 + 10 H 0.104982 -0.001273 + 11 H 0.115445 -0.000754 + 12 H 0.073763 0.001652 + 13 H 0.105334 0.008921 + 14 H 0.110515 0.000283 + 15 H 0.088357 -0.000056 + 16 H 0.086966 0.000021 + 17 H 0.094586 -0.000000 + 18 H 0.306718 0.000006 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6319 Y -0.1345 Z 0.3363 + Tot 1.6716 + Quadrupole Moments (Debye-Ang) + XX -42.9962 XY 3.0292 YY -44.1364 + XZ -11.9781 YZ -2.2090 ZZ -42.3185 + Octopole Moments (Debye-Ang^2) + XXX -37.5792 XXY -1.5408 XYY -0.0976 + YYY -4.6314 XXZ 1.6635 XYZ 2.7856 + YYZ 1.4455 XZZ -8.4754 YZZ -3.2198 + ZZZ 5.0626 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1074.7235 XXXY 75.6773 XXYY -222.8686 + XYYY 9.8136 YYYY -302.3357 XXXZ -133.9694 + XXYZ -21.9712 XYYZ -6.1968 YYYZ -4.5632 + XXZZ -182.3386 XYZZ 8.7615 YYZZ -64.1596 + XZZZ -15.8347 YZZZ -9.8169 ZZZZ -120.9253 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0033511 0.0134063 -0.0001701 -0.0025337 -0.0037484 -0.0013513 + 2 0.0044220 0.0178394 0.0008874 -0.0081502 -0.0042626 -0.0008127 + 3 -0.0005634 0.0058881 -0.0031351 0.0013649 -0.0006800 -0.0004985 + 7 8 9 10 11 12 + 1 0.0000003 -0.0000214 -0.0004056 -0.0045278 -0.0031026 -0.0004853 + 2 -0.0003198 -0.0000077 0.0004784 -0.0050384 -0.0037977 -0.0002092 + 3 -0.0002268 -0.0000322 0.0001114 -0.0013120 -0.0008679 0.0001980 + 13 14 15 16 17 18 + 1 -0.0005654 -0.0001740 0.0000690 -0.0001010 0.0000911 0.0002687 + 2 -0.0006735 -0.0001848 -0.0000380 0.0000275 0.0000279 -0.0001879 + 3 -0.0000189 -0.0000265 -0.0001476 -0.0000386 0.0000364 -0.0000513 + Max gradient component = 1.784E-02 + RMS gradient = 3.749E-03 + Gradient time: CPU 102.77 s wall 6.46 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 5 E= -384.591851 |G|= 0.027546 S_lin= 0.5604 S_tot= 0.5834 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4216581957 -1.1782198913 0.4313018847 + 2 O -2.7832449269 -0.4062414181 -0.5753830755 + 3 H -3.0446038075 -0.9626658230 1.1413338130 + 4 H -1.7520044164 0.8631500543 -0.2933910741 + 5 C -0.9808756369 1.5678477196 -0.0101113779 + 6 C 0.2254694322 0.7945627286 0.4819762116 + 7 C 0.8271796520 -0.1027448288 -0.5934407311 + 8 C 2.0481103145 -0.8742889190 -0.1191379153 + 9 O 3.1139399311 -0.0386184698 0.2945435648 + 10 H -0.7981744083 2.1326217938 -0.9233766832 + 11 H -1.4295642464 2.2079193772 0.7486531114 + 12 H -0.0683113500 0.1689019093 1.3329945016 + 13 H 0.9888954331 1.4767305158 0.8537886583 + 14 H 0.0782659195 -0.8200452980 -0.9438884019 + 15 H 1.1018807036 0.5029635859 -1.4659816902 + 16 H 1.7905941908 -1.4751153903 0.7558844735 + 17 H 2.3820389258 -1.5661781354 -0.9023316395 + 18 H 3.4163877325 0.4619765010 -0.4647655867 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.78576343 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000112 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6460 shell pairs + There are 35102 function pairs ( 44200 Cartesian) + Smallest overlap matrix eigenvalue = 1.80E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5937818708 1.53e-04 + 2 -384.5952826233 3.97e-05 + 3 -384.5954520970 2.55e-05 + 4 -384.5954823783 1.24e-05 + 5 -384.5954927335 7.31e-06 + 6 -384.5954953956 1.53e-06 + 7 -384.5954959453 5.52e-07 + 8 -384.5954959918 3.05e-07 + 9 -384.5954960099 1.92e-07 + 10 -384.5954960256 1.36e-07 + 11 -384.5954960371 1.07e-07 + 12 -384.5954960447 6.93e-08 + 13 -384.5954960493 3.31e-08 + 14 -384.5954960499 1.19e-08 + 15 -384.5954960500 4.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 471.55s wall 29.00s + = 0.754089609 + SCF energy in the final basis set = -384.5954960500 + Total energy in the final basis set = -384.5954960500 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3758 -19.3438 -19.2400 -10.3191 -10.2710 -10.2688 -10.2564 -1.3182 + -1.1185 -0.9844 -0.8901 -0.8148 -0.7265 -0.6777 -0.6668 -0.6133 + -0.5844 -0.5811 -0.5515 -0.5296 -0.5082 -0.4901 -0.4480 -0.4370 + -0.4252 -0.4129 -0.3999 -0.3971 -0.3704 -0.3515 + -- Virtual -- + 0.0884 0.1131 0.1391 0.1533 0.1567 0.1715 0.1915 0.2059 + 0.2067 0.2113 0.2148 0.2233 0.2549 0.2757 0.2861 0.3010 + 0.3210 0.3218 0.3408 0.3599 0.3845 0.3930 0.4142 0.4379 + 0.4438 0.4525 0.4594 0.4690 0.4905 0.5001 0.5049 0.5096 + 0.5244 0.5283 0.5353 0.5422 0.5482 0.5574 0.5618 0.5777 + 0.5961 0.6048 0.6232 0.6402 0.6534 0.6637 0.6716 0.6953 + 0.7238 0.7270 0.7454 0.7691 0.7991 0.8463 0.8807 0.8974 + 0.9142 0.9207 0.9308 0.9579 0.9715 0.9824 1.0552 1.0757 + 1.0919 1.1129 1.1708 1.2056 1.2188 1.2317 1.2543 1.2571 + 1.2804 1.2977 1.2995 1.3283 1.3823 1.3988 1.4811 1.5219 + 1.5432 1.5536 1.5728 1.6183 1.6363 1.6479 1.6595 1.6675 + 1.6816 1.6974 1.7033 1.7210 1.7311 1.7539 1.7998 1.8155 + 1.8507 1.8629 1.8811 1.9112 1.9127 1.9350 1.9696 1.9786 + 1.9974 2.0271 2.0453 2.0562 2.0727 2.1238 2.1496 2.1611 + 2.1745 2.1826 2.2106 2.2492 2.2866 2.3202 2.3222 2.3415 + 2.3803 2.3926 2.4045 2.4089 2.4321 2.4720 2.5010 2.5262 + 2.5359 2.5527 2.5755 2.5785 2.6214 2.6263 2.6601 2.6621 + 2.6680 2.6896 2.7123 2.7473 2.7613 2.7665 2.7758 2.7846 + 2.7925 2.8002 2.8182 2.8521 2.8675 2.8811 2.9045 2.9561 + 2.9655 2.9965 3.0167 3.0652 3.1037 3.1180 3.1458 3.1553 + 3.1799 3.2232 3.2401 3.2567 3.2694 3.3134 3.3329 3.3410 + 3.3666 3.4007 3.4127 3.4311 3.4596 3.4875 3.5235 3.5473 + 3.5824 3.5945 3.6109 3.6352 3.6826 3.7139 3.7782 3.7983 + 3.8278 3.8431 3.9380 3.9574 3.9817 3.9972 4.0446 4.0610 + 4.1188 4.1775 4.2247 4.2638 4.2933 4.3828 4.4058 4.4955 + 4.5294 4.6204 4.6371 4.6637 4.7002 4.7335 4.7593 4.7868 + 4.7901 4.8173 4.8344 4.8988 4.9697 4.9874 5.1355 5.1833 + 5.2560 5.3575 5.3862 5.4443 5.5681 5.5987 5.6016 5.8437 + 5.8817 6.0138 6.0798 6.1741 6.2230 6.2595 6.3823 6.3982 + 6.4342 6.4434 6.4630 6.5541 6.5912 6.7849 6.8326 6.8813 + 7.0680 7.0841 7.2425 7.2596 7.3726 8.5146 22.4759 22.5521 + 22.5904 22.6192 43.4440 43.8179 43.8772 + + Beta MOs + -- Occupied -- +-19.3692 -19.3255 -19.2400 -10.3191 -10.2710 -10.2688 -10.2552 -1.2909 + -1.1185 -0.9423 -0.8891 -0.8130 -0.7246 -0.6756 -0.6521 -0.5814 + -0.5767 -0.5563 -0.5313 -0.5292 -0.5034 -0.4836 -0.4424 -0.4309 + -0.4227 -0.4013 -0.3927 -0.3780 -0.3519 + -- Virtual -- + -0.0514 0.0906 0.1132 0.1407 0.1537 0.1575 0.1796 0.1969 + 0.2062 0.2092 0.2133 0.2151 0.2238 0.2551 0.2772 0.2882 + 0.3020 0.3218 0.3228 0.3417 0.3639 0.3853 0.3943 0.4149 + 0.4385 0.4471 0.4560 0.4607 0.4697 0.4916 0.5043 0.5071 + 0.5140 0.5255 0.5294 0.5374 0.5454 0.5504 0.5589 0.5643 + 0.5791 0.5974 0.6057 0.6262 0.6448 0.6554 0.6647 0.6731 + 0.6962 0.7257 0.7327 0.7465 0.7701 0.8011 0.8474 0.8825 + 0.8985 0.9155 0.9233 0.9332 0.9607 0.9724 0.9836 1.0558 + 1.0762 1.0933 1.1149 1.1721 1.2074 1.2207 1.2331 1.2568 + 1.2583 1.2811 1.2996 1.3004 1.3469 1.3829 1.4061 1.4812 + 1.5344 1.5480 1.5609 1.5785 1.6232 1.6372 1.6492 1.6605 + 1.6688 1.6836 1.6992 1.7061 1.7273 1.7326 1.7546 1.8052 + 1.8163 1.8524 1.8640 1.8850 1.9129 1.9208 1.9353 1.9708 + 1.9798 1.9982 2.0280 2.0461 2.0614 2.0756 2.1291 2.1544 + 2.1689 2.1837 2.1921 2.2146 2.2547 2.2941 2.3216 2.3248 + 2.3434 2.3830 2.3934 2.4071 2.4145 2.4411 2.4731 2.5023 + 2.5279 2.5375 2.5545 2.5775 2.5794 2.6251 2.6310 2.6638 + 2.6685 2.6790 2.6924 2.7138 2.7482 2.7635 2.7690 2.7826 + 2.7902 2.7993 2.8010 2.8202 2.8548 2.8733 2.8870 2.9095 + 2.9614 2.9798 3.0027 3.0187 3.0751 3.1056 3.1287 3.1497 + 3.1568 3.1808 3.2280 3.2425 3.2575 3.2746 3.3142 3.3342 + 3.3414 3.3695 3.4016 3.4158 3.4318 3.4604 3.4880 3.5249 + 3.5481 3.5832 3.5954 3.6114 3.6359 3.6833 3.7154 3.7831 + 3.8011 3.8289 3.8438 3.9407 3.9579 3.9822 3.9975 4.0451 + 4.0625 4.1191 4.1790 4.2254 4.2647 4.3072 4.3841 4.4069 + 4.4968 4.5332 4.6215 4.6389 4.6648 4.7031 4.7460 4.7674 + 4.7901 4.8098 4.8257 4.8383 4.9305 4.9701 4.9978 5.1362 + 5.2333 5.2953 5.3575 5.4152 5.4443 5.5682 5.6210 5.6263 + 5.8437 5.8818 6.0138 6.0982 6.2171 6.2406 6.3077 6.3981 + 6.4318 6.4584 6.4767 6.4793 6.5542 6.6582 6.7850 6.8470 + 6.8813 7.0681 7.1187 7.2425 7.2699 7.3885 8.5298 22.4764 + 22.5532 22.5904 22.6193 43.4563 43.8320 43.8775 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.187942 0.228784 + 2 O -0.169147 0.712689 + 3 H 0.348734 -0.006659 + 4 H 0.125062 -0.013800 + 5 C -0.353257 0.073616 + 6 C -0.135593 -0.002237 + 7 C -0.254805 0.000363 + 8 C 0.020079 -0.000197 + 9 O -0.476143 0.000126 + 10 H 0.104911 -0.001106 + 11 H 0.115048 -0.000317 + 12 H 0.072493 0.001413 + 13 H 0.104321 0.007010 + 14 H 0.110028 0.000324 + 15 H 0.088519 -0.000035 + 16 H 0.086572 0.000019 + 17 H 0.094457 -0.000001 + 18 H 0.306663 0.000006 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6590 Y -0.1684 Z 0.3777 + Tot 1.7097 + Quadrupole Moments (Debye-Ang) + XX -43.0414 XY 3.0912 YY -44.1542 + XZ -12.0997 YZ -2.2548 ZZ -42.2968 + Octopole Moments (Debye-Ang^2) + XXX -37.1136 XXY -1.3078 XYY 0.0197 + YYY -4.1096 XXZ 2.0735 XYZ 2.8896 + YYZ 1.5345 XZZ -8.4458 YZZ -3.0526 + ZZZ 5.3451 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1084.3886 XXXY 72.6007 XXYY -224.6342 + XYYY 6.9975 YYYY -306.7591 XXXZ -135.8079 + XXYZ -22.4387 XYYZ -6.5693 YYYZ -5.0011 + XXZZ -183.3777 XYZZ 7.8233 YYZZ -65.0155 + XZZZ -17.0802 YZZZ -10.4451 ZZZZ -121.5089 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0037197 0.0095288 -0.0002552 -0.0006027 0.0006169 -0.0006915 + 2 0.0032680 0.0148872 0.0006720 -0.0053037 -0.0016846 -0.0005989 + 3 0.0006574 0.0029500 -0.0023732 0.0016602 0.0007102 -0.0000802 + 7 8 9 10 11 12 + 1 -0.0004994 -0.0000752 -0.0003958 -0.0053057 -0.0038427 -0.0003920 + 2 -0.0003560 0.0000994 0.0003841 -0.0053860 -0.0039276 -0.0006394 + 3 -0.0003011 0.0000931 0.0001224 -0.0017160 -0.0008833 0.0001561 + 13 14 15 16 17 18 + 1 -0.0021541 0.0000093 -0.0000437 -0.0000652 0.0001935 0.0002550 + 2 -0.0007487 -0.0003726 -0.0001477 0.0000238 0.0000209 -0.0001903 + 3 -0.0006924 -0.0002428 0.0000228 -0.0000359 0.0000227 -0.0000701 + Max gradient component = 1.489E-02 + RMS gradient = 3.002E-03 + Gradient time: CPU 101.66 s wall 6.39 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.591851 |G| = 0.027546 G.D1 = -0.027546 + IRC --- Point 2 E = -384.595496 |G| = 0.022058 G.D1 = -0.021129 + IRC --- Angle(G1/G2) = 16.69 Deg. Curvature = 0.0428 + IRC --- Minimum along SD direction = 0.643913 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.043531 + IRC --- chosen bisector length : B_len = 0.021765 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4235226903 -1.1777286985 0.4293074008 + 2 O -2.7810739805 -0.4073246093 -0.5722074566 + 3 H -3.0443897056 -0.9625963791 1.1410867565 + 4 H -1.7545703996 0.8609500111 -0.2944116794 + 5 C -0.9873860947 1.5647373112 -0.0123689411 + 6 C 0.2247667323 0.7944694597 0.4814022653 + 7 C 0.8280786070 -0.1025650887 -0.5932257458 + 8 C 2.0482147200 -0.8744789355 -0.1193517674 + 9 O 3.1140675552 -0.0386202149 0.2944838480 + 10 H -0.7951518202 2.1350533899 -0.9221794715 + 11 H -1.4271204122 2.2095143971 0.7489920495 + 12 H -0.0683052411 0.1697509047 1.3329989033 + 13 H 0.9919565572 1.4771071559 0.8550071197 + 14 H 0.0779985066 -0.8196412112 -0.9434898578 + 15 H 1.1020587881 0.5031744947 -1.4662354588 + 16 H 1.7905661302 -1.4751185463 0.7558935601 + 17 H 2.3818219964 -1.5661756469 -0.9023200123 + 18 H 3.4163159982 0.4620482180 -0.4647134688 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.89832226 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000112 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6461 shell pairs + There are 35109 function pairs ( 44210 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5954299028 3.56e-05 + 2 -384.5954783970 6.55e-06 + 3 -384.5954809904 4.13e-06 + 4 -384.5954816752 1.70e-06 + 5 -384.5954818246 9.33e-07 + 6 -384.5954818864 4.35e-07 + 7 -384.5954819147 1.65e-07 + 8 -384.5954819223 9.12e-08 + 9 -384.5954819249 6.91e-08 + 10 -384.5954819273 5.44e-08 + 11 -384.5954819295 3.80e-08 + 12 -384.5954819309 1.31e-08 + 13 -384.5954819310 5.02e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 398.73s wall 25.00s + = 0.754051678 + SCF energy in the final basis set = -384.5954819310 + Total energy in the final basis set = -384.5954819310 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3764 -19.3430 -19.2399 -10.3191 -10.2709 -10.2692 -10.2563 -1.3221 + -1.1185 -0.9838 -0.8897 -0.8145 -0.7265 -0.6776 -0.6680 -0.6150 + -0.5859 -0.5811 -0.5514 -0.5293 -0.5078 -0.4900 -0.4484 -0.4364 + -0.4248 -0.4123 -0.3992 -0.3967 -0.3702 -0.3514 + -- Virtual -- + 0.0885 0.1131 0.1395 0.1533 0.1569 0.1738 0.1925 0.2058 + 0.2073 0.2114 0.2147 0.2233 0.2549 0.2763 0.2861 0.3007 + 0.3215 0.3220 0.3409 0.3602 0.3841 0.3929 0.4136 0.4379 + 0.4435 0.4524 0.4594 0.4688 0.4906 0.5003 0.5050 0.5095 + 0.5245 0.5280 0.5354 0.5425 0.5481 0.5572 0.5616 0.5772 + 0.5952 0.6047 0.6236 0.6403 0.6533 0.6632 0.6714 0.6953 + 0.7242 0.7271 0.7444 0.7692 0.7987 0.8458 0.8804 0.8975 + 0.9146 0.9204 0.9309 0.9584 0.9720 0.9823 1.0550 1.0762 + 1.0921 1.1133 1.1705 1.2054 1.2187 1.2320 1.2539 1.2570 + 1.2798 1.2972 1.3000 1.3294 1.3821 1.3982 1.4810 1.5214 + 1.5437 1.5538 1.5733 1.6197 1.6371 1.6486 1.6597 1.6675 + 1.6813 1.6978 1.7035 1.7201 1.7307 1.7534 1.8009 1.8152 + 1.8500 1.8631 1.8826 1.9109 1.9152 1.9347 1.9683 1.9779 + 1.9972 2.0273 2.0446 2.0565 2.0729 2.1241 2.1500 2.1618 + 2.1750 2.1824 2.2101 2.2502 2.2877 2.3201 2.3213 2.3414 + 2.3814 2.3928 2.4051 2.4100 2.4326 2.4700 2.5008 2.5257 + 2.5342 2.5515 2.5753 2.5782 2.6209 2.6259 2.6603 2.6626 + 2.6675 2.6877 2.7116 2.7466 2.7610 2.7650 2.7770 2.7850 + 2.7920 2.7998 2.8182 2.8512 2.8662 2.8837 2.9054 2.9568 + 2.9661 2.9962 3.0171 3.0666 3.1053 3.1179 3.1471 3.1562 + 3.1807 3.2251 3.2407 3.2570 3.2702 3.3163 3.3346 3.3409 + 3.3675 3.4015 3.4131 3.4316 3.4603 3.4876 3.5259 3.5480 + 3.5821 3.5912 3.6105 3.6358 3.6822 3.7111 3.7784 3.7981 + 3.8269 3.8410 3.9370 3.9566 3.9815 3.9974 4.0418 4.0592 + 4.1180 4.1771 4.2232 4.2639 4.3018 4.3834 4.4076 4.4970 + 4.5243 4.6194 4.6346 4.6647 4.6986 4.7327 4.7585 4.7838 + 4.7853 4.8163 4.8339 4.9016 4.9700 4.9880 5.1349 5.1841 + 5.2567 5.3575 5.3884 5.4442 5.5682 5.6059 5.6111 5.8435 + 5.8815 6.0137 6.0859 6.1877 6.2316 6.2613 6.3871 6.3985 + 6.4354 6.4451 6.4681 6.5541 6.5975 6.7850 6.8350 6.8812 + 7.0681 7.0943 7.2426 7.2707 7.3821 8.5368 22.4753 22.5495 + 22.5888 22.6151 43.4512 43.8195 43.8772 + + Beta MOs + -- Occupied -- +-19.3697 -19.3248 -19.2399 -10.3191 -10.2709 -10.2692 -10.2552 -1.2948 + -1.1185 -0.9420 -0.8887 -0.8127 -0.7245 -0.6753 -0.6533 -0.5814 + -0.5778 -0.5568 -0.5324 -0.5290 -0.5031 -0.4834 -0.4421 -0.4304 + -0.4227 -0.4014 -0.3929 -0.3774 -0.3519 + -- Virtual -- + -0.0504 0.0905 0.1132 0.1408 0.1537 0.1576 0.1807 0.1980 + 0.2061 0.2098 0.2146 0.2150 0.2239 0.2551 0.2776 0.2883 + 0.3017 0.3220 0.3232 0.3418 0.3643 0.3849 0.3943 0.4142 + 0.4385 0.4468 0.4558 0.4606 0.4695 0.4915 0.5041 0.5072 + 0.5142 0.5255 0.5290 0.5376 0.5461 0.5504 0.5585 0.5642 + 0.5786 0.5964 0.6057 0.6265 0.6450 0.6554 0.6642 0.6728 + 0.6962 0.7259 0.7330 0.7453 0.7702 0.8007 0.8470 0.8822 + 0.8986 0.9158 0.9230 0.9333 0.9612 0.9729 0.9834 1.0557 + 1.0767 1.0934 1.1154 1.1717 1.2073 1.2206 1.2333 1.2564 + 1.2583 1.2805 1.2993 1.3005 1.3480 1.3827 1.4058 1.4811 + 1.5341 1.5480 1.5611 1.5791 1.6244 1.6380 1.6499 1.6607 + 1.6689 1.6834 1.6995 1.7065 1.7266 1.7321 1.7540 1.8063 + 1.8161 1.8517 1.8642 1.8867 1.9122 1.9236 1.9350 1.9695 + 1.9791 1.9980 2.0282 2.0454 2.0617 2.0759 2.1295 2.1545 + 2.1690 2.1833 2.1939 2.2140 2.2557 2.2951 2.3209 2.3245 + 2.3432 2.3840 2.3938 2.4075 2.4152 2.4423 2.4712 2.5021 + 2.5277 2.5359 2.5530 2.5773 2.5790 2.6245 2.6308 2.6621 + 2.6685 2.6808 2.6904 2.7132 2.7476 2.7631 2.7672 2.7838 + 2.7908 2.7984 2.8006 2.8205 2.8541 2.8713 2.8894 2.9113 + 2.9615 2.9811 3.0020 3.0191 3.0767 3.1072 3.1286 3.1507 + 3.1579 3.1818 3.2293 3.2432 3.2581 3.2754 3.3172 3.3358 + 3.3413 3.3702 3.4024 3.4166 3.4322 3.4611 3.4880 3.5273 + 3.5488 3.5829 3.5921 3.6111 3.6364 3.6828 3.7126 3.7832 + 3.8011 3.8279 3.8418 3.9397 3.9571 3.9820 3.9978 4.0423 + 4.0607 4.1183 4.1785 4.2239 4.2647 4.3156 4.3845 4.4088 + 4.4981 4.5285 4.6206 4.6364 4.6658 4.7011 4.7450 4.7671 + 4.7874 4.8048 4.8246 4.8381 4.9339 4.9704 4.9980 5.1357 + 5.2338 5.2952 5.3576 5.4181 5.4443 5.5683 5.6284 5.6359 + 5.8435 5.8815 6.0137 6.1046 6.2308 6.2506 6.3080 6.3984 + 6.4365 6.4601 6.4806 6.4823 6.5542 6.6641 6.7850 6.8493 + 6.8812 7.0682 7.1287 7.2426 7.2806 7.3985 8.5521 22.4758 + 22.5506 22.5888 22.6151 43.4634 43.8337 43.8774 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.184873 0.232325 + 2 O -0.170452 0.710241 + 3 H 0.348395 -0.006778 + 4 H 0.125766 -0.013560 + 5 C -0.351311 0.072564 + 6 C -0.138565 -0.002314 + 7 C -0.254057 0.000356 + 8 C 0.020486 -0.000193 + 9 O -0.476185 0.000123 + 10 H 0.103981 -0.001090 + 11 H 0.114357 -0.000291 + 12 H 0.072334 0.001409 + 13 H 0.104587 0.006891 + 14 H 0.109559 0.000328 + 15 H 0.088434 -0.000034 + 16 H 0.086456 0.000019 + 17 H 0.094456 -0.000002 + 18 H 0.306633 0.000006 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6660 Y -0.1850 Z 0.3846 + Tot 1.7198 + Quadrupole Moments (Debye-Ang) + XX -43.0273 XY 3.1400 YY -44.1457 + XZ -12.1172 YZ -2.2513 ZZ -42.3132 + Octopole Moments (Debye-Ang^2) + XXX -37.1645 XXY -1.4271 XYY 0.0381 + YYY -4.0941 XXZ 2.1175 XYZ 2.8851 + YYZ 1.5520 XZZ -8.4045 YZZ -3.0616 + ZZZ 5.3688 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1084.4505 XXXY 72.9786 XXYY -224.6479 + XYYY 7.2154 YYYY -306.3596 XXXZ -135.8187 + XXYZ -22.4234 XYYZ -6.5869 YYYZ -4.9616 + XXZZ -183.4609 XYZZ 7.8806 YYZZ -64.9873 + XZZZ -17.0309 YZZZ -10.4025 ZZZZ -121.4044 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0021912 0.0112890 -0.0000549 0.0007230 -0.0046096 -0.0010580 + 2 0.0061354 0.0125129 0.0006995 -0.0045955 -0.0046758 -0.0019169 + 3 -0.0029181 0.0070020 -0.0027459 0.0022464 -0.0006575 -0.0004050 + 7 8 9 10 11 12 + 1 0.0003406 -0.0001664 -0.0003776 -0.0043156 -0.0033094 -0.0004033 + 2 -0.0001888 -0.0000652 0.0005311 -0.0043884 -0.0031502 -0.0003746 + 3 0.0000543 -0.0002648 0.0000514 -0.0022111 -0.0003233 0.0000546 + 13 14 15 16 17 18 + 1 -0.0000655 -0.0003357 -0.0000654 -0.0000897 0.0000922 0.0002150 + 2 0.0001426 -0.0004947 -0.0000746 0.0000046 0.0001515 -0.0002531 + 3 0.0002416 -0.0002482 -0.0000996 0.0000265 0.0001725 0.0000241 + Max gradient component = 1.251E-02 + RMS gradient = 3.141E-03 + Gradient time: CPU 101.02 s wall 6.35 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.595496 G.B = -0.003201 + IRC --- bisector search: b = 0.021765 E = -384.595482 G.B = 0.004521 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 9.048803309339772E-003 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4224333441 -1.1780156819 0.4304726944 + 2 O -2.7823423737 -0.4066917460 -0.5740628379 + 3 H -3.0445147964 -0.9626369523 1.1412311013 + 4 H -1.7530712029 0.8622354044 -0.2938153824 + 5 C -0.9835823064 1.5665545927 -0.0110499414 + 6 C 0.2251772905 0.7945239529 0.4817375981 + 7 C 0.8275533852 -0.1026701033 -0.5933513527 + 8 C 2.0481537203 -0.8743679168 -0.1192268225 + 9 O 3.1139929897 -0.0386191953 0.2945187380 + 10 H -0.7969177920 2.1336327100 -0.9228789522 + 11 H -1.4285482423 2.2085824937 0.7487940222 + 12 H -0.0683088103 0.1692548722 1.3329963316 + 13 H 0.9901680704 1.4768871008 0.8542952236 + 14 H 0.0781547447 -0.8198773022 -0.9437227104 + 15 H 1.1019547408 0.5030512695 -1.4660871924 + 16 H 1.7905825248 -1.4751167024 0.7558882512 + 17 H 2.3819487392 -1.5661771008 -0.9023268056 + 18 H 3.4163579096 0.4620063168 -0.4647439191 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.83249573 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000112 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6460 shell pairs + There are 35102 function pairs ( 44200 Cartesian) + Smallest overlap matrix eigenvalue = 1.80E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5954927932 2.08e-05 + 2 -384.5955093716 3.84e-06 + 3 -384.5955102569 2.44e-06 + 4 -384.5955104937 1.01e-06 + 5 -384.5955105451 5.51e-07 + 6 -384.5955105667 2.55e-07 + 7 -384.5955105765 9.77e-08 + 8 -384.5955105792 5.35e-08 + 9 -384.5955105801 4.04e-08 + 10 -384.5955105809 3.19e-08 + 11 -384.5955105817 2.25e-08 + 12 -384.5955105822 7.94e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 363.43s wall 23.00s + = 0.754073663 + SCF energy in the final basis set = -384.5955105822 + Total energy in the final basis set = -384.5955105822 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3760 -19.3435 -19.2400 -10.3191 -10.2710 -10.2690 -10.2564 -1.3198 + -1.1185 -0.9841 -0.8899 -0.8147 -0.7265 -0.6777 -0.6673 -0.6140 + -0.5850 -0.5811 -0.5514 -0.5295 -0.5080 -0.4901 -0.4481 -0.4367 + -0.4251 -0.4126 -0.3996 -0.3969 -0.3704 -0.3514 + -- Virtual -- + 0.0885 0.1131 0.1393 0.1533 0.1568 0.1725 0.1919 0.2059 + 0.2069 0.2113 0.2148 0.2233 0.2549 0.2760 0.2861 0.3008 + 0.3212 0.3219 0.3409 0.3600 0.3843 0.3930 0.4140 0.4379 + 0.4437 0.4525 0.4594 0.4689 0.4905 0.5002 0.5049 0.5095 + 0.5245 0.5282 0.5353 0.5423 0.5481 0.5573 0.5617 0.5775 + 0.5957 0.6047 0.6234 0.6403 0.6533 0.6635 0.6715 0.6953 + 0.7240 0.7270 0.7450 0.7691 0.7989 0.8461 0.8806 0.8974 + 0.9143 0.9205 0.9308 0.9581 0.9717 0.9823 1.0551 1.0759 + 1.0920 1.1131 1.1706 1.2055 1.2187 1.2319 1.2542 1.2570 + 1.2801 1.2975 1.2997 1.3288 1.3822 1.3985 1.4811 1.5217 + 1.5434 1.5537 1.5730 1.6189 1.6366 1.6482 1.6596 1.6675 + 1.6815 1.6975 1.7034 1.7206 1.7309 1.7537 1.8003 1.8154 + 1.8504 1.8630 1.8818 1.9112 1.9136 1.9348 1.9691 1.9783 + 1.9974 2.0272 2.0450 2.0563 2.0728 2.1239 2.1498 2.1614 + 2.1747 2.1825 2.2104 2.2496 2.2870 2.3202 2.3218 2.3415 + 2.3808 2.3927 2.4048 2.4094 2.4323 2.4712 2.5009 2.5260 + 2.5352 2.5522 2.5754 2.5784 2.6212 2.6262 2.6609 2.6616 + 2.6678 2.6888 2.7120 2.7470 2.7612 2.7659 2.7762 2.7848 + 2.7923 2.8000 2.8182 2.8517 2.8670 2.8821 2.9048 2.9564 + 2.9657 2.9963 3.0169 3.0658 3.1044 3.1179 3.1464 3.1557 + 3.1802 3.2240 3.2403 3.2568 3.2697 3.3146 3.3336 3.3409 + 3.3670 3.4011 3.4128 3.4313 3.4599 3.4875 3.5245 3.5476 + 3.5823 3.5932 3.6107 3.6354 3.6824 3.7127 3.7783 3.7982 + 3.8274 3.8422 3.9375 3.9570 3.9816 3.9973 4.0434 4.0602 + 4.1184 4.1774 4.2241 4.2639 4.2969 4.3832 4.4065 4.4963 + 4.5271 4.6200 4.6361 4.6641 4.6996 4.7331 4.7590 4.7857 + 4.7880 4.8169 4.8342 4.8999 4.9699 4.9875 5.1353 5.1836 + 5.2563 5.3575 5.3871 5.4443 5.5682 5.6017 5.6056 5.8436 + 5.8816 6.0137 6.0824 6.1798 6.2266 6.2602 6.3843 6.3983 + 6.4347 6.4441 6.4651 6.5541 6.5938 6.7850 6.8336 6.8812 + 7.0681 7.0883 7.2425 7.2642 7.3765 8.5239 22.4757 22.5511 + 22.5898 22.6174 43.4470 43.8186 43.8772 + + Beta MOs + -- Occupied -- +-19.3694 -19.3252 -19.2400 -10.3191 -10.2710 -10.2690 -10.2552 -1.2925 + -1.1185 -0.9422 -0.8889 -0.8129 -0.7246 -0.6754 -0.6526 -0.5814 + -0.5772 -0.5565 -0.5318 -0.5291 -0.5032 -0.4835 -0.4423 -0.4307 + -0.4227 -0.4014 -0.3928 -0.3778 -0.3519 + -- Virtual -- + -0.0510 0.0905 0.1132 0.1408 0.1537 0.1575 0.1801 0.1974 + 0.2062 0.2095 0.2138 0.2150 0.2238 0.2551 0.2774 0.2883 + 0.3018 0.3219 0.3230 0.3417 0.3640 0.3851 0.3943 0.4146 + 0.4385 0.4470 0.4559 0.4606 0.4696 0.4916 0.5042 0.5072 + 0.5141 0.5255 0.5292 0.5375 0.5457 0.5504 0.5587 0.5643 + 0.5789 0.5970 0.6057 0.6263 0.6449 0.6554 0.6645 0.6730 + 0.6962 0.7257 0.7329 0.7460 0.7701 0.8010 0.8472 0.8823 + 0.8985 0.9156 0.9232 0.9332 0.9610 0.9726 0.9835 1.0558 + 1.0764 1.0934 1.1151 1.1719 1.2074 1.2207 1.2332 1.2566 + 1.2583 1.2809 1.2996 1.3003 1.3473 1.3828 1.4060 1.4812 + 1.5343 1.5480 1.5610 1.5788 1.6237 1.6375 1.6495 1.6606 + 1.6688 1.6835 1.6993 1.7063 1.7270 1.7324 1.7544 1.8057 + 1.8162 1.8521 1.8641 1.8857 1.9126 1.9220 1.9352 1.9702 + 1.9795 1.9981 2.0281 2.0458 2.0615 2.0757 2.1293 2.1544 + 2.1690 2.1836 2.1929 2.2143 2.2551 2.2945 2.3213 2.3246 + 2.3433 2.3834 2.3936 2.4073 2.4148 2.4416 2.4723 2.5022 + 2.5278 2.5369 2.5539 2.5774 2.5792 2.6249 2.6309 2.6631 + 2.6685 2.6798 2.6916 2.7135 2.7479 2.7634 2.7683 2.7831 + 2.7904 2.7990 2.8008 2.8203 2.8545 2.8725 2.8880 2.9102 + 2.9615 2.9804 3.0024 3.0188 3.0758 3.1063 3.1286 3.1502 + 3.1572 3.1812 3.2286 3.2428 3.2577 3.2750 3.3154 3.3348 + 3.3413 3.3698 3.4020 3.4160 3.4319 3.4607 3.4880 3.5259 + 3.5484 3.5831 3.5940 3.6113 3.6361 3.6831 3.7142 3.7832 + 3.8011 3.8285 3.8430 3.9403 3.9576 3.9821 3.9976 4.0439 + 4.0618 4.1188 4.1788 4.2248 4.2647 4.3107 4.3844 4.4077 + 4.4975 4.5311 4.6211 4.6379 4.6652 4.7023 4.7456 4.7672 + 4.7890 4.8077 4.8252 4.8382 4.9320 4.9702 4.9978 5.1360 + 5.2335 5.2953 5.3575 5.4163 5.4443 5.5682 5.6241 5.6303 + 5.8436 5.8816 6.0138 6.1009 6.2228 6.2447 6.3078 6.3982 + 6.4338 6.4591 6.4786 6.4802 6.5542 6.6607 6.7850 6.8479 + 6.8813 7.0681 7.1229 7.2426 7.2744 7.3926 8.5391 22.4762 + 22.5522 22.5898 22.6174 43.4593 43.8327 43.8775 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.186667 0.230258 + 2 O -0.169688 0.711673 + 3 H 0.348596 -0.006707 + 4 H 0.125354 -0.013700 + 5 C -0.352435 0.073174 + 6 C -0.136831 -0.002270 + 7 C -0.254493 0.000361 + 8 C 0.020248 -0.000195 + 9 O -0.476161 0.000125 + 10 H 0.104520 -0.001099 + 11 H 0.114756 -0.000306 + 12 H 0.072424 0.001412 + 13 H 0.104431 0.006960 + 14 H 0.109832 0.000326 + 15 H 0.088483 -0.000034 + 16 H 0.086524 0.000019 + 17 H 0.094456 -0.000001 + 18 H 0.306651 0.000006 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6619 Y -0.1753 Z 0.3806 + Tot 1.7139 + Quadrupole Moments (Debye-Ang) + XX -43.0355 XY 3.1115 YY -44.1506 + XZ -12.1071 YZ -2.2534 ZZ -42.3035 + Octopole Moments (Debye-Ang^2) + XXX -37.1351 XXY -1.3574 XYY 0.0271 + YYY -4.1028 XXZ 2.0920 XYZ 2.8878 + YYZ 1.5418 XZZ -8.4288 YZZ -3.0563 + ZZZ 5.3550 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1084.4132 XXXY 72.7580 XXYY -224.6394 + XYYY 7.0877 YYYY -306.5912 XXXZ -135.8131 + XXYZ -22.4325 XYYZ -6.5767 YYYZ -4.9848 + XXZZ -183.4118 XYZZ 7.8471 YYZZ -65.0034 + XZZZ -17.0598 YZZZ -10.4275 ZZZZ -121.4650 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0030884 0.0102562 -0.0001720 -0.0000576 -0.0015510 -0.0008449 + 2 0.0044455 0.0139144 0.0006829 -0.0050151 -0.0029092 -0.0011540 + 3 -0.0008120 0.0046170 -0.0025275 0.0019015 0.0001428 -0.0002158 + 7 8 9 10 11 12 + 1 -0.0001501 -0.0001130 -0.0003882 -0.0048972 -0.0036204 -0.0003967 + 2 -0.0002862 0.0000309 0.0004452 -0.0049759 -0.0036086 -0.0005291 + 3 -0.0001533 -0.0000556 0.0000929 -0.0019187 -0.0006543 0.0001139 + 13 14 15 16 17 18 + 1 -0.0012810 -0.0001342 -0.0000527 -0.0000754 0.0001514 0.0002384 + 2 -0.0003746 -0.0004234 -0.0001173 0.0000158 0.0000752 -0.0002164 + 3 -0.0003018 -0.0002450 -0.0000281 -0.0000100 0.0000849 -0.0000310 + Max gradient component = 1.391E-02 + RMS gradient = 2.984E-03 + Gradient time: CPU 101.62 s wall 6.39 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 6 E= -384.595511 |G|= 0.021930 S_lin= 0.6783 S_tot= 0.7324 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4336119280 -1.1941061151 0.4334115826 + 2 O -2.8194647083 -0.4570545749 -0.5907739973 + 3 H -3.0438921556 -0.9651085630 1.1503792437 + 4 H -1.7528627611 0.8803875621 -0.3006977550 + 5 C -0.9779685415 1.5770844738 -0.0115668572 + 6 C 0.2282353143 0.7987009124 0.4825188407 + 7 C 0.8280965870 -0.1016342141 -0.5927963989 + 8 C 2.0485627394 -0.8744798310 -0.1190256490 + 9 O 3.1153982093 -0.0402305353 0.2941824993 + 10 H -0.7791923050 2.1516427544 -0.9159342777 + 11 H -1.4154442359 2.2216438842 0.7511623332 + 12 H -0.0668728523 0.1711700135 1.3325840602 + 13 H 0.9948044673 1.4782429955 0.8553877120 + 14 H 0.0786406456 -0.8183448303 -0.9428359621 + 15 H 1.1021456341 0.5034757637 -1.4659855809 + 16 H 1.7908553618 -1.4751739358 0.7559243941 + 17 H 2.3814007504 -1.5664492659 -0.9026342652 + 18 H 3.4154950254 0.4627895179 -0.4646318790 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 317.63352462 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000113 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6451 shell pairs + There are 35031 function pairs ( 44099 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5971540074 1.34e-04 + 2 -384.5982977570 3.30e-05 + 3 -384.5984236235 1.90e-05 + 4 -384.5984404376 1.12e-05 + 5 -384.5984475337 5.35e-06 + 6 -384.5984489979 1.31e-06 + 7 -384.5984493604 4.21e-07 + 8 -384.5984493893 2.39e-07 + 9 -384.5984494008 1.55e-07 + 10 -384.5984494111 1.18e-07 + 11 -384.5984494193 9.42e-08 + 12 -384.5984494262 5.76e-08 + 13 -384.5984494299 2.34e-08 + 14 -384.5984494302 8.15e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 439.87s wall 28.00s + = 0.754041651 + SCF energy in the final basis set = -384.5984494302 + Total energy in the final basis set = -384.5984494302 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3781 -19.3451 -19.2400 -10.3191 -10.2709 -10.2691 -10.2570 -1.3189 + -1.1185 -0.9851 -0.8894 -0.8141 -0.7259 -0.6768 -0.6679 -0.6121 + -0.5852 -0.5810 -0.5519 -0.5293 -0.5080 -0.4903 -0.4479 -0.4363 + -0.4246 -0.4124 -0.4002 -0.3972 -0.3758 -0.3516 + -- Virtual -- + 0.0876 0.1130 0.1391 0.1531 0.1567 0.1712 0.1911 0.2056 + 0.2064 0.2111 0.2150 0.2233 0.2545 0.2742 0.2841 0.3003 + 0.3198 0.3218 0.3402 0.3572 0.3836 0.3920 0.4137 0.4378 + 0.4426 0.4523 0.4595 0.4687 0.4901 0.4993 0.5047 0.5097 + 0.5238 0.5277 0.5345 0.5416 0.5474 0.5568 0.5610 0.5765 + 0.5939 0.6054 0.6237 0.6390 0.6514 0.6621 0.6705 0.6948 + 0.7207 0.7245 0.7424 0.7667 0.7968 0.8472 0.8810 0.8951 + 0.9122 0.9202 0.9269 0.9550 0.9712 0.9822 1.0545 1.0762 + 1.0911 1.1128 1.1673 1.2031 1.2175 1.2301 1.2532 1.2562 + 1.2789 1.2969 1.2989 1.3273 1.3821 1.3956 1.4806 1.5236 + 1.5404 1.5493 1.5679 1.6129 1.6363 1.6478 1.6585 1.6648 + 1.6783 1.6968 1.7012 1.7112 1.7293 1.7535 1.8000 1.8146 + 1.8500 1.8617 1.8786 1.9078 1.9129 1.9339 1.9678 1.9791 + 1.9963 2.0273 2.0445 2.0553 2.0712 2.1225 2.1505 2.1638 + 2.1744 2.1790 2.2058 2.2420 2.2819 2.3172 2.3221 2.3400 + 2.3796 2.3922 2.4020 2.4106 2.4311 2.4691 2.4981 2.5247 + 2.5313 2.5511 2.5741 2.5773 2.6175 2.6237 2.6427 2.6615 + 2.6723 2.6871 2.7103 2.7462 2.7571 2.7650 2.7665 2.7817 + 2.7898 2.7989 2.8171 2.8496 2.8683 2.8761 2.9036 2.9477 + 2.9627 2.9970 3.0155 3.0578 3.1012 3.1059 3.1475 3.1560 + 3.1804 3.2197 3.2397 3.2533 3.2614 3.3136 3.3316 3.3417 + 3.3591 3.3989 3.4058 3.4308 3.4588 3.4866 3.5263 3.5473 + 3.5811 3.5911 3.6093 3.6350 3.6811 3.7075 3.7751 3.7926 + 3.8259 3.8405 3.9302 3.9566 3.9813 3.9975 4.0419 4.0592 + 4.1180 4.1756 4.2232 4.2642 4.2891 4.3856 4.4064 4.4964 + 4.5309 4.6199 4.6366 4.6656 4.6993 4.7240 4.7555 4.7836 + 4.7888 4.8138 4.8328 4.8860 4.9697 4.9848 5.1340 5.1771 + 5.2140 5.3575 5.3725 5.4444 5.5680 5.5905 5.6005 5.8438 + 5.8820 6.0143 6.0794 6.1686 6.2206 6.2481 6.3762 6.3979 + 6.4285 6.4369 6.4573 6.5438 6.5547 6.7851 6.8307 6.8812 + 7.0679 7.0773 7.2425 7.2574 7.3646 8.5075 22.4717 22.5419 + 22.5890 22.6143 43.4235 43.8077 43.8769 + + Beta MOs + -- Occupied -- +-19.3713 -19.3267 -19.2400 -10.3191 -10.2709 -10.2691 -10.2561 -1.2912 + -1.1185 -0.9423 -0.8887 -0.8128 -0.7244 -0.6751 -0.6527 -0.5811 + -0.5754 -0.5568 -0.5305 -0.5288 -0.5031 -0.4844 -0.4429 -0.4313 + -0.4227 -0.4015 -0.3934 -0.3787 -0.3518 + -- Virtual -- + -0.0523 0.0898 0.1131 0.1406 0.1535 0.1576 0.1797 0.1964 + 0.2059 0.2087 0.2130 0.2153 0.2238 0.2548 0.2761 0.2859 + 0.3011 0.3214 0.3219 0.3411 0.3606 0.3843 0.3932 0.4142 + 0.4383 0.4464 0.4556 0.4607 0.4694 0.4915 0.5039 0.5069 + 0.5134 0.5248 0.5287 0.5363 0.5448 0.5490 0.5580 0.5631 + 0.5778 0.5950 0.6064 0.6268 0.6436 0.6537 0.6629 0.6718 + 0.6957 0.7248 0.7284 0.7430 0.7676 0.7987 0.8483 0.8829 + 0.8967 0.9136 0.9234 0.9283 0.9576 0.9719 0.9832 1.0552 + 1.0767 1.0923 1.1149 1.1687 1.2050 1.2191 1.2315 1.2555 + 1.2575 1.2796 1.2989 1.2998 1.3455 1.3827 1.4037 1.4807 + 1.5329 1.5500 1.5609 1.5710 1.6169 1.6372 1.6489 1.6592 + 1.6667 1.6803 1.6986 1.7030 1.7167 1.7304 1.7541 1.8049 + 1.8153 1.8517 1.8631 1.8823 1.9100 1.9204 1.9341 1.9689 + 1.9801 1.9968 2.0280 2.0452 2.0599 2.0743 2.1281 2.1544 + 2.1716 2.1811 2.1930 2.2110 2.2483 2.2874 2.3192 2.3242 + 2.3416 2.3829 2.3931 2.4041 2.4140 2.4390 2.4700 2.4991 + 2.5271 2.5324 2.5523 2.5758 2.5783 2.6238 2.6274 2.6611 + 2.6651 2.6740 2.6896 2.7112 2.7472 2.7646 2.7653 2.7714 + 2.7855 2.7970 2.7998 2.8192 2.8516 2.8744 2.8838 2.9078 + 2.9606 2.9708 3.0044 3.0174 3.0660 3.1066 3.1151 3.1509 + 3.1574 3.1813 3.2258 3.2418 3.2557 3.2628 3.3142 3.3328 + 3.3421 3.3612 3.3996 3.4070 3.4312 3.4592 3.4870 3.5273 + 3.5480 3.5816 3.5917 3.6097 3.6355 3.6816 3.7087 3.7797 + 3.7956 3.8266 3.8411 3.9319 3.9570 3.9817 3.9977 4.0422 + 4.0603 4.1183 4.1766 4.2237 4.2649 4.3033 4.3863 4.4073 + 4.4972 4.5338 4.6206 4.6382 4.6666 4.7037 4.7417 4.7589 + 4.7853 4.8091 4.8234 4.8359 4.9188 4.9700 4.9951 5.1346 + 5.2277 5.2589 5.3575 5.3981 5.4444 5.5680 5.6130 5.6256 + 5.8438 5.8820 6.0143 6.0985 6.2125 6.2387 6.2974 6.3979 + 6.4259 6.4530 6.4729 6.4743 6.5540 6.6110 6.7851 6.8453 + 6.8812 7.0681 7.1121 7.2426 7.2680 7.3801 8.5230 22.4722 + 22.5426 22.5890 22.6144 43.4364 43.8216 43.8771 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.183499 0.236443 + 2 O -0.167595 0.722424 + 3 H 0.349198 -0.006890 + 4 H 0.118174 -0.011752 + 5 C -0.350824 0.054912 + 6 C -0.135504 -0.001228 + 7 C -0.254820 0.000051 + 8 C 0.020724 -0.000105 + 9 O -0.476094 0.000100 + 10 H 0.104443 -0.000951 + 11 H 0.114357 -0.000021 + 12 H 0.071572 0.001185 + 13 H 0.104277 0.005630 + 14 H 0.109956 0.000201 + 15 H 0.088338 -0.000015 + 16 H 0.086343 0.000011 + 17 H 0.094288 -0.000002 + 18 H 0.306665 0.000005 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6569 Y -0.1624 Z 0.4171 + Tot 1.7163 + Quadrupole Moments (Debye-Ang) + XX -43.1692 XY 3.1031 YY -44.1577 + XZ -12.2006 YZ -2.2882 ZZ -42.2953 + Octopole Moments (Debye-Ang^2) + XXX -36.2919 XXY -0.9296 XYY 0.3026 + YYY -3.3146 XXZ 2.4661 XYZ 2.9814 + YYZ 1.6442 XZZ -8.3385 YZZ -2.8647 + ZZZ 5.6727 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1095.6074 XXXY 69.0776 XXYY -226.9723 + XYYY 3.9153 YYYY -311.0237 XXXZ -137.4580 + XXYZ -22.8548 XYYZ -6.9687 YYYZ -5.3226 + XXZZ -184.6161 XYZZ 6.8652 YYZZ -65.9353 + XZZZ -18.2871 YZZZ -10.9460 ZZZZ -122.1115 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0034690 0.0066346 0.0002455 0.0002317 -0.0002593 -0.0000900 + 2 0.0020614 0.0133904 0.0001549 -0.0041209 -0.0011062 0.0000827 + 3 0.0029526 -0.0003083 -0.0019873 0.0017609 0.0001579 0.0000960 + 7 8 9 10 11 12 + 1 -0.0004417 0.0000402 -0.0005210 -0.0046239 -0.0033595 -0.0003545 + 2 -0.0009071 0.0000440 0.0002175 -0.0046612 -0.0031228 -0.0011193 + 3 -0.0004315 0.0002023 0.0002035 -0.0016923 -0.0004377 0.0003838 + 13 14 15 16 17 18 + 1 -0.0014792 0.0002445 -0.0001774 -0.0000437 0.0002139 0.0002709 + 2 -0.0004552 -0.0003535 -0.0000901 0.0000616 0.0000438 -0.0001200 + 3 -0.0003628 -0.0003487 0.0000614 -0.0000824 0.0000169 -0.0001844 + Max gradient component = 1.339E-02 + RMS gradient = 2.536E-03 + Gradient time: CPU 100.76 s wall 6.34 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.595511 |G| = 0.021930 G.D1 = -0.021930 + IRC --- Point 2 E = -384.598449 |G| = 0.018637 G.D1 = -0.017324 + IRC --- Angle(G1/G2) = 21.63 Deg. Curvature = 0.0307 + IRC --- Minimum along SD direction = 0.714141 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.056296 + IRC --- chosen bisector length : B_len = 0.028148 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4354101971 -1.1904508469 0.4256543548 + 2 O -2.8150324720 -0.4603893373 -0.5817619322 + 3 H -3.0447262168 -0.9642026078 1.1500372537 + 4 H -1.7534603918 0.8800873295 -0.3010065278 + 5 C -0.9802232214 1.5741753388 -0.0116447652 + 6 C 0.2268978925 0.7964364106 0.4819237351 + 7 C 0.8287657088 -0.1002205010 -0.5921548923 + 8 C 2.0482726861 -0.8745175390 -0.1195571531 + 9 O 3.1158050440 -0.0398880198 0.2939171855 + 10 H -0.7782079211 2.1525641891 -0.9158026833 + 11 H -1.4148419193 2.2217634625 0.7509103413 + 12 H -0.0668359224 0.1725960273 1.3319727592 + 13 H 0.9956363357 1.4785344549 0.8556140888 + 14 H 0.0778769934 -0.8183583392 -0.9425368197 + 15 H 1.1024280086 0.5034553390 -1.4661670739 + 16 H 1.7908120656 -1.4752764429 0.7560818189 + 17 H 2.3812192723 -1.5664064503 -0.9025164698 + 18 H 3.4153495018 0.4626535445 -0.4642951764 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.10507511 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000113 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6451 shell pairs + There are 35031 function pairs ( 44099 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5979402742 8.58e-05 + 2 -384.5981943748 1.70e-05 + 3 -384.5982052502 1.56e-05 + 4 -384.5982122630 5.75e-06 + 5 -384.5982136303 1.90e-06 + 6 -384.5982139987 9.94e-07 + 7 -384.5982141402 3.07e-07 + 8 -384.5982141568 1.27e-07 + 9 -384.5982141586 7.08e-08 + 10 -384.5982141597 4.60e-08 + 11 -384.5982141605 3.75e-08 + 12 -384.5982141617 2.35e-08 + 13 -384.5982141624 8.83e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 399.11s wall 25.00s + = 0.753963168 + SCF energy in the final basis set = -384.5982141624 + Total energy in the final basis set = -384.5982141624 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3800 -19.3418 -19.2398 -10.3191 -10.2710 -10.2689 -10.2564 -1.3301 + -1.1184 -0.9814 -0.8895 -0.8140 -0.7259 -0.6772 -0.6706 -0.6166 + -0.5890 -0.5810 -0.5520 -0.5293 -0.5078 -0.4901 -0.4476 -0.4357 + -0.4243 -0.4112 -0.3981 -0.3959 -0.3734 -0.3516 + -- Virtual -- + 0.0871 0.1131 0.1399 0.1529 0.1572 0.1779 0.1949 0.2055 + 0.2080 0.2119 0.2148 0.2235 0.2549 0.2750 0.2849 0.3005 + 0.3205 0.3219 0.3403 0.3583 0.3833 0.3922 0.4131 0.4379 + 0.4414 0.4524 0.4592 0.4686 0.4902 0.5000 0.5048 0.5098 + 0.5237 0.5272 0.5347 0.5412 0.5474 0.5570 0.5610 0.5768 + 0.5935 0.6054 0.6239 0.6393 0.6514 0.6618 0.6705 0.6949 + 0.7222 0.7248 0.7425 0.7675 0.7966 0.8472 0.8813 0.8953 + 0.9129 0.9197 0.9274 0.9556 0.9715 0.9818 1.0544 1.0762 + 1.0915 1.1131 1.1678 1.2035 1.2171 1.2311 1.2538 1.2579 + 1.2794 1.2971 1.2995 1.3324 1.3827 1.3956 1.4808 1.5241 + 1.5414 1.5494 1.5679 1.6142 1.6371 1.6479 1.6584 1.6651 + 1.6791 1.6977 1.7017 1.7111 1.7292 1.7536 1.8004 1.8144 + 1.8505 1.8628 1.8823 1.9093 1.9213 1.9342 1.9677 1.9793 + 1.9967 2.0282 2.0443 2.0576 2.0721 2.1231 2.1513 2.1683 + 2.1778 2.1803 2.2064 2.2434 2.2838 2.3177 2.3225 2.3401 + 2.3832 2.3928 2.4036 2.4114 2.4323 2.4694 2.4980 2.5246 + 2.5318 2.5515 2.5745 2.5776 2.6159 2.6217 2.6442 2.6616 + 2.6712 2.6872 2.7103 2.7464 2.7611 2.7652 2.7713 2.7842 + 2.7914 2.7992 2.8180 2.8500 2.8693 2.8855 2.9061 2.9536 + 2.9636 2.9991 3.0157 3.0618 3.1012 3.1069 3.1488 3.1569 + 3.1813 3.2211 3.2403 3.2542 3.2618 3.3143 3.3326 3.3421 + 3.3603 3.3992 3.4062 3.4318 3.4584 3.4863 3.5281 3.5474 + 3.5818 3.5901 3.6104 3.6358 3.6818 3.7077 3.7733 3.7923 + 3.8266 3.8410 3.9303 3.9569 3.9812 3.9986 4.0422 4.0595 + 4.1180 4.1756 4.2232 4.2662 4.3147 4.3859 4.4082 4.4955 + 4.5310 4.6216 4.6376 4.6672 4.7010 4.7239 4.7559 4.7725 + 4.7841 4.8130 4.8335 4.8913 4.9705 4.9879 5.1347 5.1783 + 5.2097 5.3575 5.3739 5.4443 5.5685 5.6122 5.6303 5.8430 + 5.8806 6.0137 6.0814 6.2108 6.2393 6.2633 6.3916 6.4004 + 6.4323 6.4429 6.4714 6.5523 6.5572 6.7855 6.8375 6.8807 + 7.0683 7.1091 7.2431 7.2879 7.3954 8.5761 22.4709 22.5415 + 22.5875 22.6165 43.4449 43.8124 43.8766 + + Beta MOs + -- Occupied -- +-19.3729 -19.3236 -19.2398 -10.3191 -10.2710 -10.2689 -10.2556 -1.3023 + -1.1184 -0.9393 -0.8888 -0.8127 -0.7244 -0.6750 -0.6554 -0.5812 + -0.5781 -0.5583 -0.5331 -0.5290 -0.5034 -0.4848 -0.4426 -0.4312 + -0.4228 -0.4016 -0.3930 -0.3755 -0.3519 + -- Virtual -- + -0.0483 0.0891 0.1132 0.1409 0.1533 0.1577 0.1824 0.1999 + 0.2058 0.2098 0.2150 0.2184 0.2244 0.2551 0.2768 0.2871 + 0.3013 0.3219 0.3223 0.3412 0.3620 0.3841 0.3935 0.4136 + 0.4384 0.4456 0.4549 0.4604 0.4692 0.4914 0.5039 0.5071 + 0.5141 0.5247 0.5281 0.5366 0.5447 0.5489 0.5582 0.5632 + 0.5781 0.5945 0.6064 0.6268 0.6441 0.6538 0.6627 0.6718 + 0.6958 0.7254 0.7297 0.7431 0.7685 0.7985 0.8482 0.8832 + 0.8968 0.9144 0.9229 0.9288 0.9583 0.9722 0.9828 1.0551 + 1.0767 1.0927 1.1152 1.1691 1.2054 1.2187 1.2324 1.2559 + 1.2593 1.2800 1.2993 1.3000 1.3503 1.3832 1.4046 1.4809 + 1.5330 1.5502 1.5616 1.5709 1.6181 1.6379 1.6491 1.6591 + 1.6670 1.6812 1.6994 1.7038 1.7166 1.7303 1.7541 1.8053 + 1.8151 1.8520 1.8640 1.8865 1.9105 1.9296 1.9344 1.9688 + 1.9803 1.9972 2.0289 2.0449 2.0618 2.0756 2.1284 2.1547 + 2.1723 2.1822 2.2018 2.2112 2.2498 2.2894 2.3194 2.3250 + 2.3418 2.3865 2.3938 2.4058 2.4144 2.4403 2.4703 2.4991 + 2.5272 2.5328 2.5526 2.5762 2.5786 2.6223 2.6250 2.6620 + 2.6661 2.6727 2.6895 2.7113 2.7473 2.7647 2.7661 2.7779 + 2.7883 2.7985 2.8004 2.8205 2.8523 2.8748 2.8914 2.9131 + 2.9617 2.9764 3.0061 3.0176 3.0703 3.1077 3.1147 3.1520 + 3.1585 3.1821 3.2266 3.2429 3.2566 3.2634 3.3149 3.3338 + 3.3425 3.3624 3.4000 3.4074 3.4322 3.4588 3.4867 3.5292 + 3.5482 3.5823 3.5907 3.6108 3.6363 3.6823 3.7089 3.7784 + 3.7952 3.8273 3.8416 3.9320 3.9572 3.9816 3.9988 4.0425 + 4.0605 4.1183 4.1765 4.2237 4.2668 4.3286 4.3866 4.4092 + 4.4962 4.5339 4.6224 4.6390 4.6682 4.7052 4.7415 4.7596 + 4.7853 4.7935 4.8231 4.8363 4.9247 4.9708 4.9974 5.1353 + 5.2279 5.2532 5.3575 5.4009 5.4443 5.5685 5.6350 5.6558 + 5.8430 5.8806 6.0137 6.1012 6.2550 6.2707 6.2990 6.4003 + 6.4407 6.4587 6.4798 6.4884 6.5541 6.6196 6.7855 6.8522 + 6.8808 7.0684 7.1433 7.2431 7.2969 7.4121 8.5922 22.4713 + 22.5422 22.5875 22.6165 43.4577 43.8263 43.8769 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.174383 0.247130 + 2 O -0.173394 0.714257 + 3 H 0.348241 -0.007440 + 4 H 0.119380 -0.011391 + 5 C -0.351670 0.052836 + 6 C -0.136576 -0.001358 + 7 C -0.254344 0.000076 + 8 C 0.020891 -0.000108 + 9 O -0.476073 0.000096 + 10 H 0.103612 -0.000964 + 11 H 0.113904 -0.000017 + 12 H 0.071635 0.001198 + 13 H 0.103775 0.005494 + 14 H 0.109070 0.000187 + 15 H 0.088759 -0.000011 + 16 H 0.086118 0.000010 + 17 H 0.094577 -0.000003 + 18 H 0.306480 0.000005 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6693 Y -0.2049 Z 0.4389 + Tot 1.7382 + Quadrupole Moments (Debye-Ang) + XX -43.1654 XY 3.1809 YY -44.1292 + XZ -12.2746 YZ -2.2942 ZZ -42.3171 + Octopole Moments (Debye-Ang^2) + XXX -36.4825 XXY -1.1618 XYY 0.1666 + YYY -3.4619 XXZ 2.6289 XYZ 2.9927 + YYZ 1.6382 XZZ -8.2632 YZZ -2.8688 + ZZZ 5.6594 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1095.0495 XXXY 69.6122 XXYY -226.4199 + XYYY 4.2467 YYYY -310.3521 XXXZ -137.8186 + XXYZ -22.9158 XYYZ -6.9315 YYYZ -5.4314 + XXZZ -184.7168 XYZZ 6.8483 YYZZ -65.8156 + XZZZ -18.1233 YZZZ -11.0175 ZZZZ -121.6168 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014831 0.0114350 -0.0021685 0.0011779 -0.0021415 -0.0019737 + 2 0.0098373 0.0047412 0.0015280 -0.0035417 -0.0037407 -0.0031683 + 3 -0.0123152 0.0132995 -0.0002635 0.0021994 0.0007814 -0.0003145 + 7 8 9 10 11 12 + 1 0.0006952 -0.0003159 0.0000014 -0.0041879 -0.0033417 -0.0000358 + 2 0.0011640 -0.0002975 0.0010165 -0.0036353 -0.0026935 0.0000685 + 3 0.0006138 -0.0006374 -0.0004065 -0.0027823 -0.0003381 -0.0006385 + 13 14 15 16 17 18 + 1 0.0001328 -0.0006683 -0.0001510 -0.0000998 0.0001876 -0.0000289 + 2 0.0006804 -0.0010397 -0.0003188 -0.0001286 0.0001390 -0.0006109 + 3 0.0002925 -0.0005104 0.0000179 0.0001979 0.0002580 0.0005461 + Max gradient component = 1.330E-02 + RMS gradient = 3.612E-03 + Gradient time: CPU 100.89 s wall 6.34 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.598449 G.B = -0.003497 + IRC --- bisector search: b = 0.028148 E = -384.598214 G.B = 0.020610 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 4.151629666036847E-003 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4338771606 -1.1935669876 0.4322674436 + 2 O -2.8188109832 -0.4575464300 -0.5894447783 + 3 H -3.0440151741 -0.9649749407 1.1503288025 + 4 H -1.7529509076 0.8803432798 -0.3007432969 + 5 C -0.9783010917 1.5766553960 -0.0115783481 + 6 C 0.2280380536 0.7983669136 0.4824310666 + 7 C 0.8281952779 -0.1014257009 -0.5927017810 + 8 C 2.0485199585 -0.8744853927 -0.1191040423 + 9 O 3.1154582147 -0.0401800166 0.2941433673 + 10 H -0.7790471150 2.1517786598 -0.9159148684 + 11 H -1.4153553982 2.2216615212 0.7511251661 + 12 H -0.0668674054 0.1713803410 1.3324938974 + 13 H 0.9949271623 1.4782859838 0.8554211011 + 14 H 0.0785280120 -0.8183468228 -0.9427918406 + 15 H 1.1021872825 0.5034727512 -1.4660123499 + 16 H 1.7908489759 -1.4751890549 0.7559476132 + 17 H 2.3813739836 -1.5664429509 -0.9026168911 + 18 H 3.4154735616 0.4627694628 -0.4645822176 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 317.70244678 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000113 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6451 shell pairs + There are 35031 function pairs ( 44099 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5982570810 7.37e-05 + 2 -384.5984423586 1.46e-05 + 3 -384.5984499259 1.39e-05 + 4 -384.5984554581 4.96e-06 + 5 -384.5984564797 1.65e-06 + 6 -384.5984567626 8.56e-07 + 7 -384.5984568741 2.70e-07 + 8 -384.5984568872 1.16e-07 + 9 -384.5984568886 6.11e-08 + 10 -384.5984568894 3.94e-08 + 11 -384.5984568900 3.20e-08 + 12 -384.5984568908 2.10e-08 + 13 -384.5984568914 8.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 396.42s wall 25.00s + = 0.754029656 + SCF energy in the final basis set = -384.5984568914 + Total energy in the final basis set = -384.5984568914 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3784 -19.3446 -19.2399 -10.3191 -10.2709 -10.2691 -10.2569 -1.3205 + -1.1185 -0.9846 -0.8894 -0.8141 -0.7259 -0.6769 -0.6683 -0.6127 + -0.5857 -0.5810 -0.5519 -0.5293 -0.5080 -0.4903 -0.4478 -0.4362 + -0.4245 -0.4122 -0.3998 -0.3972 -0.3754 -0.3516 + -- Virtual -- + 0.0875 0.1130 0.1393 0.1531 0.1568 0.1723 0.1915 0.2056 + 0.2066 0.2111 0.2150 0.2233 0.2546 0.2743 0.2842 0.3003 + 0.3199 0.3218 0.3403 0.3573 0.3835 0.3920 0.4136 0.4378 + 0.4424 0.4523 0.4594 0.4686 0.4902 0.4994 0.5047 0.5097 + 0.5238 0.5276 0.5345 0.5415 0.5474 0.5569 0.5610 0.5766 + 0.5938 0.6054 0.6238 0.6390 0.6514 0.6620 0.6705 0.6948 + 0.7209 0.7246 0.7424 0.7668 0.7968 0.8472 0.8811 0.8951 + 0.9123 0.9201 0.9270 0.9550 0.9712 0.9821 1.0545 1.0762 + 1.0911 1.1129 1.1674 1.2031 1.2175 1.2303 1.2533 1.2564 + 1.2789 1.2970 1.2990 1.3280 1.3822 1.3955 1.4806 1.5237 + 1.5405 1.5494 1.5679 1.6131 1.6364 1.6478 1.6585 1.6648 + 1.6784 1.6970 1.7013 1.7111 1.7293 1.7535 1.8001 1.8146 + 1.8501 1.8619 1.8791 1.9082 1.9140 1.9339 1.9678 1.9791 + 1.9963 2.0274 2.0445 2.0556 2.0713 2.1226 2.1506 2.1646 + 2.1748 2.1791 2.2059 2.2422 2.2822 2.3173 2.3221 2.3400 + 2.3802 2.3923 2.4022 2.4108 2.4313 2.4691 2.4981 2.5247 + 2.5314 2.5512 2.5742 2.5773 2.6174 2.6233 2.6429 2.6616 + 2.6721 2.6872 2.7103 2.7462 2.7581 2.7650 2.7670 2.7819 + 2.7901 2.7989 2.8173 2.8497 2.8685 2.8774 2.9038 2.9486 + 2.9628 2.9973 3.0155 3.0584 3.1012 3.1060 3.1477 3.1561 + 3.1805 3.2199 3.2398 3.2535 3.2615 3.3137 3.3317 3.3418 + 3.3593 3.3989 3.4058 3.4310 3.4587 3.4865 3.5265 3.5473 + 3.5812 3.5909 3.6095 3.6351 3.6812 3.7075 3.7748 3.7925 + 3.8260 3.8405 3.9302 3.9566 3.9813 3.9976 4.0419 4.0593 + 4.1180 4.1756 4.2232 4.2646 4.2930 4.3856 4.4067 4.4964 + 4.5309 4.6202 4.6367 4.6658 4.6996 4.7240 4.7555 4.7835 + 4.7866 4.8137 4.8329 4.8869 4.9698 4.9849 5.1341 5.1773 + 5.2134 5.3575 5.3726 5.4444 5.5681 5.5937 5.6048 5.8437 + 5.8818 6.0142 6.0801 6.1749 6.2242 6.2490 6.3785 6.3983 + 6.4292 6.4378 6.4594 6.5453 6.5548 6.7851 6.8316 6.8811 + 7.0680 7.0818 7.2426 7.2620 7.3690 8.5178 22.4716 22.5418 + 22.5888 22.6146 43.4266 43.8085 43.8768 + + Beta MOs + -- Occupied -- +-19.3715 -19.3263 -19.2399 -10.3191 -10.2709 -10.2690 -10.2560 -1.2928 + -1.1185 -0.9419 -0.8887 -0.8128 -0.7244 -0.6751 -0.6531 -0.5811 + -0.5758 -0.5570 -0.5309 -0.5289 -0.5032 -0.4845 -0.4429 -0.4313 + -0.4227 -0.4015 -0.3934 -0.3782 -0.3518 + -- Virtual -- + -0.0517 0.0897 0.1132 0.1407 0.1535 0.1576 0.1802 0.1971 + 0.2059 0.2090 0.2135 0.2152 0.2238 0.2548 0.2762 0.2861 + 0.3012 0.3215 0.3219 0.3411 0.3608 0.3843 0.3933 0.4141 + 0.4383 0.4463 0.4554 0.4606 0.4693 0.4915 0.5039 0.5069 + 0.5135 0.5248 0.5286 0.5364 0.5448 0.5490 0.5580 0.5631 + 0.5778 0.5949 0.6064 0.6268 0.6437 0.6537 0.6629 0.6718 + 0.6957 0.7249 0.7286 0.7430 0.7677 0.7987 0.8483 0.8829 + 0.8967 0.9137 0.9233 0.9284 0.9577 0.9719 0.9832 1.0552 + 1.0767 1.0923 1.1149 1.1688 1.2051 1.2190 1.2317 1.2556 + 1.2577 1.2796 1.2990 1.2998 1.3462 1.3828 1.4038 1.4807 + 1.5329 1.5501 1.5610 1.5710 1.6171 1.6373 1.6489 1.6592 + 1.6668 1.6804 1.6987 1.7031 1.7167 1.7303 1.7541 1.8049 + 1.8153 1.8517 1.8632 1.8830 1.9101 1.9218 1.9342 1.9689 + 1.9801 1.9969 2.0282 2.0451 2.0602 2.0745 2.1282 2.1544 + 2.1717 2.1813 2.1943 2.2110 2.2485 2.2877 2.3193 2.3243 + 2.3416 2.3835 2.3932 2.4043 2.4141 2.4392 2.4701 2.4991 + 2.5271 2.5325 2.5524 2.5758 2.5783 2.6237 2.6269 2.6613 + 2.6652 2.6738 2.6896 2.7112 2.7472 2.7648 2.7655 2.7724 + 2.7857 2.7972 2.7998 2.8194 2.8517 2.8745 2.8849 2.9084 + 2.9608 2.9716 3.0046 3.0174 3.0666 3.1067 3.1150 3.1511 + 3.1575 3.1814 3.2260 3.2420 3.2559 3.2629 3.3143 3.3330 + 3.3422 3.3613 3.3997 3.4070 3.4314 3.4592 3.4869 3.5276 + 3.5480 3.5817 3.5915 3.6099 3.6357 3.6817 3.7087 3.7795 + 3.7955 3.8267 3.8411 3.9319 3.9570 3.9817 3.9979 4.0423 + 4.0603 4.1183 4.1766 4.2237 4.2652 4.3072 4.3864 4.4076 + 4.4971 4.5338 4.6209 4.6383 4.6668 4.7039 4.7417 4.7590 + 4.7853 4.8068 4.8233 4.8359 4.9198 4.9701 4.9950 5.1347 + 5.2277 5.2581 5.3575 5.3985 5.4444 5.5681 5.6163 5.6299 + 5.8437 5.8818 6.0142 6.0993 6.2189 6.2431 6.2976 6.3982 + 6.4281 6.4539 6.4741 6.4760 6.5540 6.6122 6.7851 6.8463 + 6.8811 7.0681 7.1166 7.2427 7.2724 7.3847 8.5334 22.4720 + 22.5426 22.5888 22.6147 43.4395 43.8224 43.8771 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.182167 0.238032 + 2 O -0.168456 0.721209 + 3 H 0.349080 -0.006967 + 4 H 0.118351 -0.011697 + 5 C -0.350949 0.054599 + 6 C -0.135660 -0.001247 + 7 C -0.254749 0.000055 + 8 C 0.020750 -0.000105 + 9 O -0.476091 0.000099 + 10 H 0.104320 -0.000952 + 11 H 0.114289 -0.000020 + 12 H 0.071578 0.001187 + 13 H 0.104202 0.005609 + 14 H 0.109825 0.000199 + 15 H 0.088399 -0.000014 + 16 H 0.086309 0.000011 + 17 H 0.094330 -0.000002 + 18 H 0.306638 0.000005 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6588 Y -0.1688 Z 0.4205 + Tot 1.7196 + Quadrupole Moments (Debye-Ang) + XX -43.1684 XY 3.1147 YY -44.1535 + XZ -12.2120 YZ -2.2893 ZZ -42.2983 + Octopole Moments (Debye-Ang^2) + XXX -36.3207 XXY -0.9644 XYY 0.2825 + YYY -3.3365 XXZ 2.4919 XYZ 2.9837 + YYZ 1.6436 XZZ -8.3279 YZZ -2.8655 + ZZZ 5.6712 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1095.5240 XXXY 69.1581 XXYY -226.8904 + XYYY 3.9645 YYYY -310.9248 XXXZ -137.5170 + XXYZ -22.8658 XYYZ -6.9639 YYYZ -5.3392 + XXZZ -184.6290 XYZZ 6.8633 YYZZ -65.9173 + XZZZ -18.2644 YZZZ -10.9572 ZZZZ -122.0373 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0032158 0.0073125 -0.0001194 0.0003685 -0.0005342 -0.0003703 + 2 0.0031357 0.0121868 0.0003586 -0.0040377 -0.0014927 -0.0003979 + 3 0.0007835 0.0016044 -0.0017212 0.0018244 0.0002524 0.0000337 + 7 8 9 10 11 12 + 1 -0.0002729 -0.0000124 -0.0004439 -0.0045601 -0.0033569 -0.0003077 + 2 -0.0006011 -0.0000064 0.0003353 -0.0045099 -0.0030600 -0.0009445 + 3 -0.0002775 0.0000784 0.0001139 -0.0018543 -0.0004234 0.0002342 + 13 14 15 16 17 18 + 1 -0.0012393 0.0001091 -0.0001736 -0.0000520 0.0002100 0.0002268 + 2 -0.0002860 -0.0004554 -0.0001239 0.0000335 0.0000578 -0.0001923 + 3 -0.0002651 -0.0003729 0.0000550 -0.0000410 0.0000524 -0.0000769 + Max gradient component = 1.219E-02 + RMS gradient = 2.437E-03 + Gradient time: CPU 100.85 s wall 6.34 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 7 E= -384.598457 |G|= 0.017906 S_lin= 0.7997 S_tot= 0.8817 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4481328787 -1.2074679233 0.4287940119 + 2 O -2.8512278903 -0.5115711675 -0.5965572998 + 3 H -3.0434859707 -0.9665646620 1.1579590109 + 4 H -1.7545844279 0.8982426314 -0.3088308066 + 5 C -0.9759330305 1.5832724536 -0.0126973172 + 6 C 0.2296795957 0.8001309371 0.4822817314 + 7 C 0.8294048877 -0.0987609745 -0.5914714481 + 8 C 2.0485751478 -0.8744569442 -0.1194518012 + 9 O 3.1174260949 -0.0416663396 0.2936385397 + 10 H -0.7588320456 2.1717712332 -0.9076948436 + 11 H -1.4004739176 2.2352265139 0.7530021134 + 12 H -0.0655032821 0.1755674545 1.3314558074 + 13 H 1.0004210777 1.4795536566 0.8565963188 + 14 H 0.0780443721 -0.8163279580 -0.9411388826 + 15 H 1.1029567439 0.5040218329 -1.4662561939 + 16 H 1.7910796535 -1.4753373591 0.7561292736 + 17 H 2.3804429593 -1.5666991312 -0.9028490763 + 18 H 3.4144681579 0.4636217581 -0.4642410942 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 316.95762160 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000115 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6439 shell pairs + There are 34947 function pairs ( 43992 Cartesian) + Smallest overlap matrix eigenvalue = 1.86E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5994756765 1.39e-04 + 2 -384.6006026575 3.02e-05 + 3 -384.6007217121 1.02e-05 + 4 -384.6007355242 6.85e-06 + 5 -384.6007392574 2.33e-06 + 6 -384.6007399835 2.21e-06 + 7 -384.6007403436 6.41e-07 + 8 -384.6007404631 4.65e-07 + 9 -384.6007405442 3.61e-07 + 10 -384.6007406346 2.62e-07 + 11 -384.6007407026 1.78e-07 + 12 -384.6007407238 8.26e-08 + 13 -384.6007407282 2.08e-08 + 14 -384.6007407284 7.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 440.91s wall 28.00s + = 0.753950031 + SCF energy in the final basis set = -384.6007407284 + Total energy in the final basis set = -384.6007407284 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3813 -19.3429 -19.2399 -10.3192 -10.2711 -10.2692 -10.2575 -1.3291 + -1.1185 -0.9825 -0.8893 -0.8137 -0.7256 -0.6766 -0.6711 -0.6149 + -0.5888 -0.5809 -0.5526 -0.5292 -0.5080 -0.4904 -0.4477 -0.4354 + -0.4240 -0.4108 -0.3981 -0.3965 -0.3782 -0.3517 + -- Virtual -- + 0.0868 0.1130 0.1396 0.1527 0.1572 0.1773 0.1940 0.2050 + 0.2074 0.2114 0.2149 0.2234 0.2545 0.2728 0.2830 0.2997 + 0.3190 0.3218 0.3394 0.3553 0.3824 0.3912 0.4129 0.4379 + 0.4406 0.4524 0.4594 0.4683 0.4898 0.4994 0.5046 0.5098 + 0.5232 0.5265 0.5340 0.5406 0.5467 0.5565 0.5604 0.5756 + 0.5913 0.6059 0.6246 0.6380 0.6495 0.6597 0.6701 0.6943 + 0.7175 0.7238 0.7402 0.7648 0.7941 0.8479 0.8808 0.8922 + 0.9092 0.9192 0.9256 0.9522 0.9712 0.9815 1.0537 1.0766 + 1.0899 1.1134 1.1639 1.2006 1.2160 1.2289 1.2523 1.2583 + 1.2781 1.2965 1.2990 1.3308 1.3824 1.3928 1.4800 1.5125 + 1.5449 1.5494 1.5661 1.6101 1.6370 1.6476 1.6576 1.6615 + 1.6762 1.6972 1.6997 1.7036 1.7276 1.7531 1.8016 1.8137 + 1.8498 1.8617 1.8800 1.9068 1.9201 1.9330 1.9657 1.9794 + 1.9952 2.0281 2.0432 2.0569 2.0710 2.1218 2.1519 2.1691 + 2.1762 2.1793 2.2000 2.2349 2.2797 2.3145 2.3223 2.3384 + 2.3826 2.3925 2.4012 2.4130 2.4316 2.4659 2.4947 2.5217 + 2.5293 2.5500 2.5740 2.5764 2.6095 2.6170 2.6328 2.6607 + 2.6748 2.6865 2.7088 2.7460 2.7570 2.7627 2.7671 2.7807 + 2.7897 2.7979 2.8172 2.8475 2.8706 2.8821 2.9047 2.9419 + 2.9619 3.0028 3.0147 3.0526 3.0872 3.1084 3.1502 3.1573 + 3.1816 3.2154 3.2388 3.2476 3.2614 3.3136 3.3298 3.3423 + 3.3550 3.3965 3.4038 3.4318 3.4577 3.4847 3.5308 3.5469 + 3.5796 3.5883 3.6093 3.6355 3.6805 3.7021 3.7719 3.7880 + 3.8256 3.8393 3.9255 3.9563 3.9809 3.9990 4.0400 4.0586 + 4.1174 4.1737 4.2220 4.2668 4.3092 4.3876 4.4088 4.4912 + 4.5370 4.6216 4.6380 4.6697 4.7013 4.7137 4.7532 4.7742 + 4.7821 4.8112 4.8323 4.8829 4.9703 4.9862 5.1332 5.1745 + 5.1841 5.3574 5.3659 5.4444 5.5680 5.6043 5.6269 5.8428 + 5.8807 6.0141 6.0847 6.2029 6.2323 6.2565 6.3857 6.3992 + 6.4254 6.4361 6.4616 6.5206 6.5540 6.7855 6.8360 6.8805 + 7.0682 7.1020 7.2428 7.2847 7.3851 8.5629 22.4666 22.5339 + 22.5864 22.6145 43.4235 43.8034 43.8762 + + Beta MOs + -- Occupied -- +-19.3740 -19.3246 -19.2399 -10.3192 -10.2711 -10.2692 -10.2569 -1.3011 + -1.1185 -0.9399 -0.8887 -0.8127 -0.7245 -0.6748 -0.6555 -0.5809 + -0.5767 -0.5585 -0.5320 -0.5289 -0.5035 -0.4858 -0.4435 -0.4319 + -0.4228 -0.4020 -0.3938 -0.3760 -0.3519 + -- Virtual -- + -0.0493 0.0888 0.1131 0.1406 0.1531 0.1577 0.1823 0.1994 + 0.2053 0.2094 0.2150 0.2171 0.2242 0.2548 0.2753 0.2848 + 0.3005 0.3207 0.3219 0.3404 0.3584 0.3830 0.3924 0.4133 + 0.4383 0.4451 0.4548 0.4605 0.4689 0.4912 0.5036 0.5068 + 0.5136 0.5241 0.5274 0.5357 0.5439 0.5479 0.5575 0.5622 + 0.5767 0.5923 0.6069 0.6276 0.6429 0.6519 0.6607 0.6711 + 0.6952 0.7244 0.7250 0.7408 0.7658 0.7959 0.8489 0.8830 + 0.8943 0.9108 0.9218 0.9266 0.9547 0.9718 0.9825 1.0543 + 1.0770 1.0910 1.1154 1.1654 1.2026 1.2173 1.2305 1.2543 + 1.2598 1.2787 1.2987 1.2997 1.3479 1.3829 1.4028 1.4801 + 1.5235 1.5489 1.5643 1.5710 1.6136 1.6379 1.6487 1.6582 + 1.6641 1.6779 1.6987 1.7013 1.7080 1.7286 1.7536 1.8063 + 1.8142 1.8512 1.8632 1.8841 1.9081 1.9280 1.9333 1.9667 + 1.9802 1.9956 2.0287 2.0438 2.0605 2.0745 2.1277 2.1549 + 2.1721 2.1810 2.2005 2.2084 2.2411 2.2833 2.3167 2.3246 + 2.3396 2.3866 2.3934 2.4029 2.4143 2.4381 2.4668 2.4955 + 2.5241 2.5304 2.5508 2.5754 2.5776 2.6197 2.6232 2.6505 + 2.6627 2.6759 2.6886 2.7095 2.7470 2.7635 2.7644 2.7713 + 2.7837 2.7967 2.7989 2.8196 2.8492 2.8777 2.8891 2.9107 + 2.9600 2.9651 3.0110 3.0167 3.0600 3.0999 3.1110 3.1533 + 3.1591 3.1825 3.2219 3.2408 3.2491 3.2616 3.3141 3.3310 + 3.3428 3.3560 3.3970 3.4042 3.4321 3.4580 3.4850 3.5316 + 3.5475 3.5800 3.5888 3.6096 3.6360 3.6810 3.7030 3.7763 + 3.7914 3.8260 3.8398 3.9265 3.9566 3.9812 3.9992 4.0402 + 4.0593 4.1176 4.1743 4.2223 4.2673 4.3235 4.3880 4.4095 + 4.4918 4.5386 4.6220 4.6389 4.6702 4.7082 4.7337 4.7541 + 4.7826 4.7955 4.8225 4.8343 4.9165 4.9706 4.9960 5.1339 + 5.2240 5.2312 5.3574 5.3915 5.4444 5.5680 5.6273 5.6526 + 5.8428 5.8807 6.0141 6.1053 6.2477 6.2667 6.2905 6.3992 + 6.4347 6.4525 6.4752 6.4830 6.5536 6.5795 6.7855 6.8509 + 6.8805 7.0682 7.1366 7.2428 7.2940 7.4013 8.5791 22.4670 + 22.5344 22.5864 22.6146 43.4367 43.8171 43.8764 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.171941 0.251620 + 2 O -0.172285 0.721919 + 3 H 0.348451 -0.007513 + 4 H 0.113802 -0.009542 + 5 C -0.349452 0.039083 + 6 C -0.136561 -0.000122 + 7 C -0.254350 -0.000323 + 8 C 0.021144 -0.000069 + 9 O -0.476008 0.000071 + 10 H 0.103515 -0.000818 + 11 H 0.113587 0.000183 + 12 H 0.071218 0.000905 + 13 H 0.103807 0.004442 + 14 H 0.109406 0.000162 + 15 H 0.088640 -0.000006 + 16 H 0.086024 0.000007 + 17 H 0.094493 -0.000004 + 18 H 0.306510 0.000004 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6456 Y -0.1697 Z 0.4748 + Tot 1.7211 + Quadrupole Moments (Debye-Ang) + XX -43.3601 XY 3.1311 YY -44.1311 + XZ -12.3630 YZ -2.3259 ZZ -42.3148 + Octopole Moments (Debye-Ang^2) + XXX -35.4202 XXY -0.6051 XYY 0.4947 + YYY -2.5535 XXZ 2.9923 XYZ 3.0912 + YYZ 1.7431 XZZ -8.1243 YZZ -2.6499 + ZZZ 5.9668 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1107.2172 XXXY 65.4607 XXYY -228.9386 + XYYY 0.8281 YYYY -314.7721 XXXZ -139.3849 + XXYZ -23.3563 XYYZ -7.3163 YYYZ -5.7398 + XXZZ -186.0610 XYZZ 5.7804 YYZZ -66.7820 + XZZZ -19.2625 YZZZ -11.4933 ZZZZ -122.1695 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003017 0.0087473 -0.0006920 0.0018870 -0.0027562 -0.0011708 + 2 0.0080583 0.0044836 0.0005540 -0.0022874 -0.0039237 -0.0024680 + 3 -0.0080912 0.0091833 -0.0008183 0.0022430 0.0004281 -0.0000295 + 7 8 9 10 11 12 + 1 0.0004448 -0.0002343 -0.0001387 -0.0034944 -0.0028638 0.0000699 + 2 0.0008910 -0.0001471 0.0006698 -0.0027388 -0.0018420 -0.0001195 + 3 0.0006333 -0.0005370 -0.0000748 -0.0027345 -0.0000288 -0.0006257 + 13 14 15 16 17 18 + 1 0.0002868 -0.0004301 -0.0002068 -0.0000645 0.0002632 0.0000510 + 2 0.0006017 -0.0009689 -0.0002739 -0.0001452 0.0000644 -0.0004084 + 3 0.0003798 -0.0005459 0.0000058 0.0002058 0.0001932 0.0002134 + Max gradient component = 9.183E-03 + RMS gradient = 2.726E-03 + Gradient time: CPU 100.00 s wall 6.29 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.598457 |G| = 0.017906 G.D1 = -0.017906 + IRC --- Point 2 E = -384.600741 |G| = 0.020033 G.D1 = -0.012619 + IRC --- Angle(G1/G2) = 50.96 Deg. Curvature = 0.0352 + IRC --- Minimum along SD direction = 0.508021 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.129051 + IRC --- chosen bisector length : B_len = 0.064526 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4416028204 -1.2164822829 0.4465608661 + 2 O -2.8523492632 -0.4934415312 -0.6111947269 + 3 H -3.0423795853 -0.9668674646 1.1557650252 + 4 H -1.7575060552 0.8938246162 -0.3092308796 + 5 C -0.9716565102 1.5877375303 -0.0129859811 + 6 C 0.2311784710 0.8041384090 0.4824147927 + 7 C 0.8279188265 -0.1018586443 -0.5933412644 + 8 C 2.0490117740 -0.8741797727 -0.1182140989 + 9 O 3.1167169356 -0.0422501065 0.2940391235 + 10 H -0.7620166125 2.1672009993 -0.9063873268 + 11 H -1.4022409007 2.2320933224 0.7521207047 + 12 H -0.0663237709 0.1737106076 1.3332145675 + 13 H 0.9971058720 1.4777277394 0.8552562858 + 14 H 0.0791382122 -0.8154179047 -0.9408837971 + 15 H 1.1029817322 0.5042898365 -1.4661457890 + 16 H 1.7910921750 -1.4749754626 0.7556307310 + 17 H 2.3803869897 -1.5666986089 -0.9031157411 + 18 H 3.4148697772 0.4640047296 -0.4648344479 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 316.15662778 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000114 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6439 shell pairs + There are 34947 function pairs ( 43992 Cartesian) + Smallest overlap matrix eigenvalue = 1.86E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5982292106 1.91e-04 + 2 -384.5995206326 3.74e-05 + 3 -384.5995771724 3.62e-05 + 4 -384.5996158879 1.36e-05 + 5 -384.5996242940 4.49e-06 + 6 -384.5996266239 2.39e-06 + 7 -384.5996275894 7.15e-07 + 8 -384.5996276793 2.78e-07 + 9 -384.5996276865 1.48e-07 + 10 -384.5996276886 5.77e-08 + 11 -384.5996276892 3.67e-08 + 12 -384.5996276896 2.63e-08 + 13 -384.5996276901 2.01e-08 + 14 -384.5996276905 1.31e-08 + 15 -384.5996276907 5.95e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 455.73s wall 29.00s + = 0.754141002 + SCF energy in the final basis set = -384.5996276907 + Total energy in the final basis set = -384.5996276907 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3770 -19.3502 -19.2403 -10.3191 -10.2709 -10.2693 -10.2585 -1.3050 + -1.1188 -0.9906 -0.8892 -0.8141 -0.7256 -0.6764 -0.6645 -0.6055 + -0.5813 -0.5804 -0.5522 -0.5293 -0.5086 -0.4907 -0.4485 -0.4367 + -0.4246 -0.4140 -0.4050 -0.3977 -0.3819 -0.3516 + -- Virtual -- + 0.0874 0.1128 0.1361 0.1523 0.1541 0.1616 0.1884 0.2049 + 0.2057 0.2109 0.2155 0.2232 0.2539 0.2709 0.2822 0.2995 + 0.3178 0.3217 0.3396 0.3540 0.3830 0.3909 0.4140 0.4375 + 0.4435 0.4522 0.4601 0.4685 0.4892 0.4977 0.5048 0.5097 + 0.5236 0.5279 0.5337 0.5416 0.5474 0.5563 0.5608 0.5757 + 0.5928 0.6055 0.6242 0.6376 0.6496 0.6604 0.6696 0.6943 + 0.7156 0.7230 0.7397 0.7643 0.7948 0.8476 0.8802 0.8927 + 0.9088 0.9190 0.9256 0.9518 0.9707 0.9820 1.0539 1.0766 + 1.0898 1.1133 1.1638 1.2007 1.2167 1.2271 1.2520 1.2527 + 1.2773 1.2959 1.2985 1.3211 1.3816 1.3918 1.4797 1.5152 + 1.5412 1.5487 1.5661 1.6083 1.6348 1.6477 1.6580 1.6609 + 1.6751 1.6955 1.6996 1.7052 1.7278 1.7530 1.8006 1.8138 + 1.8489 1.8591 1.8730 1.8960 1.9081 1.9328 1.9663 1.9788 + 1.9943 2.0264 2.0438 2.0521 2.0692 2.1194 2.1490 2.1542 + 2.1728 2.1761 2.2004 2.2357 2.2778 2.3135 2.3212 2.3387 + 2.3720 2.3921 2.3986 2.4117 2.4297 2.4658 2.4954 2.5228 + 2.5287 2.5491 2.5733 2.5759 2.6108 2.6258 2.6324 2.6600 + 2.6758 2.6848 2.7091 2.7362 2.7463 2.7621 2.7657 2.7787 + 2.7861 2.7969 2.8161 2.8486 2.8588 2.8699 2.9016 2.9304 + 2.9611 2.9971 3.0137 3.0460 3.0899 3.1065 3.1477 3.1563 + 3.1799 3.2131 3.2387 3.2474 3.2608 3.3132 3.3280 3.3407 + 3.3539 3.3968 3.4036 3.4300 3.4591 3.4852 3.5277 3.5470 + 3.5796 3.5878 3.6079 3.6342 3.6794 3.7031 3.7765 3.7904 + 3.8248 3.8391 3.9258 3.9564 3.9819 3.9971 4.0395 4.0581 + 4.1178 4.1739 4.2228 4.2456 4.2649 4.3867 4.4057 4.4967 + 4.5322 4.6174 4.6372 4.6662 4.6992 4.7160 4.7533 4.7831 + 4.8099 4.8145 4.8312 4.8713 4.9687 4.9879 5.1322 5.1728 + 5.1969 5.3573 5.3673 5.4445 5.5586 5.5621 5.5675 5.8445 + 5.8834 6.0151 6.0607 6.1064 6.1915 6.2363 6.3505 6.3948 + 6.4152 6.4272 6.4347 6.5018 6.5538 6.7845 6.8212 6.8813 + 7.0323 7.0677 7.2086 7.2421 7.3244 8.4043 22.4689 22.5372 + 22.5900 22.6123 43.3793 43.7913 43.8767 + + Beta MOs + -- Occupied -- +-19.3704 -19.3315 -19.2403 -10.3191 -10.2709 -10.2693 -10.2578 -1.2774 + -1.1188 -0.9463 -0.8886 -0.8130 -0.7244 -0.6752 -0.6495 -0.5810 + -0.5713 -0.5555 -0.5292 -0.5261 -0.5027 -0.4845 -0.4440 -0.4319 + -0.4226 -0.4017 -0.3943 -0.3833 -0.3518 + -- Virtual -- + -0.0582 0.0901 0.1130 0.1395 0.1537 0.1570 0.1711 0.1908 + 0.2056 0.2064 0.2116 0.2157 0.2235 0.2542 0.2737 0.2833 + 0.3003 0.3194 0.3218 0.3405 0.3568 0.3837 0.3921 0.4145 + 0.4380 0.4469 0.4565 0.4609 0.4692 0.4913 0.5030 0.5065 + 0.5124 0.5245 0.5290 0.5351 0.5445 0.5488 0.5573 0.5626 + 0.5767 0.5939 0.6067 0.6276 0.6422 0.6519 0.6614 0.6708 + 0.6951 0.7227 0.7241 0.7402 0.7652 0.7967 0.8485 0.8824 + 0.8948 0.9102 0.9220 0.9266 0.9544 0.9713 0.9830 1.0546 + 1.0770 1.0909 1.1152 1.1653 1.2027 1.2180 1.2286 1.2536 + 1.2547 1.2782 1.2979 1.2998 1.3389 1.3821 1.3995 1.4798 + 1.5265 1.5493 1.5629 1.5692 1.6121 1.6359 1.6487 1.6587 + 1.6635 1.6766 1.6971 1.7009 1.7098 1.7288 1.7536 1.8052 + 1.8144 1.8509 1.8610 1.8761 1.9044 1.9093 1.9331 1.9674 + 1.9796 1.9947 2.0270 2.0445 2.0567 2.0720 2.1264 2.1545 + 2.1693 2.1783 2.1813 2.2071 2.2418 2.2819 2.3163 2.3229 + 2.3400 2.3758 2.3928 2.4006 2.4137 2.4365 2.4668 2.4962 + 2.5253 2.5297 2.5501 2.5747 2.5771 2.6224 2.6298 2.6500 + 2.6626 2.6774 2.6875 2.7100 2.7445 2.7485 2.7655 2.7666 + 2.7825 2.7933 2.7974 2.8179 2.8501 2.8679 2.8774 2.9040 + 2.9494 2.9627 3.0062 3.0158 3.0522 3.1026 3.1098 3.1511 + 3.1574 3.1807 3.2200 3.2399 3.2490 3.2611 3.3136 3.3293 + 3.3411 3.3551 3.3974 3.4042 3.4303 3.4594 3.4856 3.5286 + 3.5476 3.5800 3.5884 3.6082 3.6347 3.6798 3.7041 3.7798 + 3.7942 3.8253 3.8396 3.9270 3.9567 3.9822 3.9974 4.0398 + 4.0589 4.1180 4.1747 4.2232 4.2586 4.2674 4.3873 4.4064 + 4.4974 4.5342 4.6177 4.6383 4.6668 4.7046 4.7370 4.7542 + 4.7840 4.8237 4.8284 4.8368 4.9023 4.9690 5.0008 5.1329 + 5.2249 5.2459 5.3574 5.3905 5.4445 5.5671 5.5816 5.5865 + 5.8445 5.8835 6.0151 6.0785 6.1498 6.2084 6.2898 6.3947 + 6.4007 6.4383 6.4527 6.4638 6.5534 6.5692 6.7845 6.8360 + 6.8814 7.0667 7.0696 7.2220 7.2421 7.3373 8.4192 22.4694 + 22.5377 22.5900 22.6124 43.3928 43.8050 43.8769 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.192294 0.226141 + 2 O -0.159533 0.739122 + 3 H 0.350215 -0.006280 + 4 H 0.113675 -0.011095 + 5 C -0.349163 0.047119 + 6 C -0.135163 -0.000208 + 7 C -0.254600 -0.000217 + 8 C 0.020759 -0.000090 + 9 O -0.476042 0.000085 + 10 H 0.105366 -0.000798 + 11 H 0.114667 0.000128 + 12 H 0.071310 0.000915 + 13 H 0.104730 0.005000 + 14 H 0.111058 0.000179 + 15 H 0.087712 -0.000014 + 16 H 0.086631 0.000010 + 17 H 0.093813 -0.000002 + 18 H 0.306858 0.000004 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6272 Y -0.0749 Z 0.4111 + Tot 1.6800 + Quadrupole Moments (Debye-Ang) + XX -43.3177 XY 2.9611 YY -44.2042 + XZ -12.1439 YZ -2.2899 ZZ -42.2757 + Octopole Moments (Debye-Ang^2) + XXX -35.3903 XXY -0.1354 XYY 0.7932 + YYY -2.2692 XXZ 2.4338 XYZ 2.9818 + YYZ 1.7032 XZZ -8.2995 YZZ -2.6532 + ZZZ 5.9107 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1105.5338 XXXY 64.8897 XXYY -229.8819 + XYYY 0.4875 YYYY -315.5046 XXXZ -137.6571 + XXYZ -22.9481 XYYZ -7.1980 YYYZ -5.3162 + XXZZ -185.5715 XYZZ 5.9585 YYZZ -66.9091 + XZZZ -19.1797 YZZZ -11.0896 ZZZZ -123.0793 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0052497 -0.0013657 0.0042762 -0.0027059 0.0034963 0.0024274 + 2 -0.0073101 0.0221107 -0.0019590 -0.0059486 0.0042076 0.0045166 + 3 0.0238055 -0.0181299 -0.0054331 0.0005387 -0.0006185 0.0003941 + 7 8 9 10 11 12 + 1 -0.0021291 0.0004192 -0.0010393 -0.0046482 -0.0025275 -0.0006038 + 2 -0.0037448 0.0005969 -0.0008420 -0.0057119 -0.0032798 -0.0023474 + 3 -0.0018409 0.0014702 0.0009800 0.0009479 -0.0009318 0.0016411 + 13 14 15 16 17 18 + 1 -0.0033364 0.0016479 -0.0001434 0.0000859 0.0002826 0.0006140 + 2 -0.0021329 0.0009087 0.0003015 0.0002865 -0.0001581 0.0005061 + 3 -0.0010716 0.0001840 0.0000347 -0.0005135 -0.0003606 -0.0010961 + Max gradient component = 2.381E-02 + RMS gradient = 5.694E-03 + Gradient time: CPU 99.70 s wall 6.27 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.600741 G.B = -0.008618 + IRC --- bisector search: b = 0.064526 E = -384.599628 G.B = 0.041175 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.074822819306901E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4470451473 -1.2089694722 0.4317534901 + 2 O -2.8514146808 -0.5085512596 -0.5989954999 + 3 H -3.0433016768 -0.9666151007 1.1575935521 + 4 H -1.7550710921 0.8975067093 -0.3088974480 + 5 C -0.9752206777 1.5840162148 -0.0127454008 + 6 C 0.2299292678 0.8007984737 0.4823038958 + 7 C 0.8291573501 -0.0992769626 -0.5917829090 + 8 C 2.0486478779 -0.8744107749 -0.1192456334 + 9 O 3.1173079681 -0.0417635794 0.2937052661 + 10 H -0.7593625085 2.1710099556 -0.9074770466 + 11 H -1.4007682493 2.2347046088 0.7528552945 + 12 H -0.0656399534 0.1752581539 1.3317487694 + 13 H 0.9998688539 1.4792495081 0.8563731055 + 14 H 0.0782265763 -0.8161763676 -0.9410963922 + 15 H 1.1029609063 0.5040664750 -1.4662378034 + 16 H 1.7910817392 -1.4752770769 0.7560462299 + 17 H 2.3804336363 -1.5666990442 -0.9028934954 + 18 H 3.4145350568 0.4636855508 -0.4643399309 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 316.82075662 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000115 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6439 shell pairs + There are 34947 function pairs ( 43992 Cartesian) + Smallest overlap matrix eigenvalue = 1.86E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5998203955 1.57e-04 + 2 -384.6007113222 3.05e-05 + 3 -384.6007543460 2.71e-05 + 4 -384.6007764830 1.11e-05 + 5 -384.6007820120 3.59e-06 + 6 -384.6007834284 1.93e-06 + 7 -384.6007839759 5.58e-07 + 8 -384.6007840254 1.92e-07 + 9 -384.6007840288 1.11e-07 + 10 -384.6007840299 4.10e-08 + 11 -384.6007840303 2.78e-08 + 12 -384.6007840306 2.07e-08 + 13 -384.6007840309 1.49e-08 + 14 -384.6007840312 8.08e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 426.63s wall 27.00s + = 0.753978320 + SCF energy in the final basis set = -384.6007840312 + Total energy in the final basis set = -384.6007840312 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3806 -19.3441 -19.2400 -10.3192 -10.2710 -10.2692 -10.2577 -1.3249 + -1.1185 -0.9839 -0.8892 -0.8137 -0.7256 -0.6764 -0.6701 -0.6133 + -0.5874 -0.5809 -0.5525 -0.5292 -0.5081 -0.4905 -0.4478 -0.4356 + -0.4241 -0.4113 -0.3989 -0.3971 -0.3789 -0.3517 + -- Virtual -- + 0.0870 0.1130 0.1394 0.1528 0.1570 0.1748 0.1924 0.2051 + 0.2068 0.2110 0.2150 0.2233 0.2544 0.2725 0.2829 0.2997 + 0.3188 0.3218 0.3395 0.3550 0.3825 0.3912 0.4131 0.4379 + 0.4412 0.4523 0.4595 0.4683 0.4897 0.4991 0.5046 0.5098 + 0.5233 0.5268 0.5339 0.5408 0.5469 0.5565 0.5604 0.5756 + 0.5915 0.6058 0.6246 0.6379 0.6495 0.6598 0.6700 0.6943 + 0.7172 0.7237 0.7400 0.7647 0.7942 0.8478 0.8807 0.8923 + 0.9091 0.9192 0.9256 0.9521 0.9711 0.9816 1.0537 1.0766 + 1.0899 1.1134 1.1639 1.2007 1.2162 1.2287 1.2523 1.2572 + 1.2780 1.2965 1.2989 1.3290 1.3823 1.3925 1.4800 1.5130 + 1.5444 1.5491 1.5661 1.6098 1.6367 1.6477 1.6577 1.6614 + 1.6760 1.6970 1.6997 1.7038 1.7277 1.7531 1.8014 1.8137 + 1.8497 1.8614 1.8788 1.9064 1.9169 1.9330 1.9658 1.9793 + 1.9951 2.0278 2.0433 2.0562 2.0707 2.1216 2.1517 2.1677 + 2.1757 2.1770 2.2001 2.2351 2.2794 2.3143 2.3221 2.3384 + 2.3809 2.3925 2.4006 2.4128 2.4313 2.4659 2.4948 2.5219 + 2.5292 2.5499 2.5739 2.5764 2.6097 2.6185 2.6327 2.6607 + 2.6749 2.6863 2.7089 2.7461 2.7545 2.7626 2.7664 2.7802 + 2.7889 2.7977 2.8169 2.8477 2.8704 2.8782 2.9038 2.9397 + 2.9617 3.0018 3.0145 3.0514 3.0877 3.1081 3.1498 3.1571 + 3.1813 3.2150 3.2389 3.2476 3.2613 3.3135 3.3296 3.3421 + 3.3548 3.3966 3.4037 3.4315 3.4579 3.4848 3.5303 3.5469 + 3.5798 3.5881 3.6090 3.6353 3.6803 3.7022 3.7726 3.7884 + 3.8255 3.8393 3.9255 3.9563 3.9811 3.9987 4.0399 4.0585 + 4.1175 4.1737 4.2221 4.2662 4.2998 4.3875 4.4083 4.4925 + 4.5359 4.6210 4.6378 4.6691 4.7008 4.7138 4.7533 4.7796 + 4.7826 4.8116 4.8320 4.8811 4.9701 4.9847 5.1331 5.1745 + 5.1862 5.3574 5.3660 5.4444 5.5678 5.5968 5.6153 5.8431 + 5.8812 6.0142 6.0837 6.1872 6.2291 6.2464 6.3799 6.3985 + 6.4241 6.4341 6.4579 6.5171 6.5539 6.7853 6.8333 6.8806 + 7.0681 7.0898 7.2426 7.2729 7.3740 8.5376 22.4670 22.5345 + 22.5870 22.6141 43.4157 43.8022 43.8763 + + Beta MOs + -- Occupied -- +-19.3734 -19.3258 -19.2400 -10.3192 -10.2710 -10.2692 -10.2570 -1.2970 + -1.1185 -0.9410 -0.8887 -0.8127 -0.7245 -0.6749 -0.6545 -0.5809 + -0.5757 -0.5580 -0.5310 -0.5288 -0.5034 -0.4856 -0.4436 -0.4319 + -0.4227 -0.4019 -0.3938 -0.3773 -0.3519 + -- Virtual -- + -0.0508 0.0891 0.1131 0.1405 0.1532 0.1577 0.1815 0.1982 + 0.2054 0.2091 0.2146 0.2153 0.2239 0.2547 0.2750 0.2845 + 0.3005 0.3205 0.3218 0.3404 0.3580 0.3831 0.3924 0.4135 + 0.4383 0.4454 0.4550 0.4606 0.4690 0.4913 0.5036 0.5067 + 0.5134 0.5242 0.5277 0.5355 0.5440 0.5481 0.5575 0.5623 + 0.5767 0.5925 0.6068 0.6276 0.6428 0.6519 0.6608 0.6711 + 0.6952 0.7243 0.7247 0.7407 0.7656 0.7960 0.8488 0.8829 + 0.8944 0.9107 0.9219 0.9266 0.9546 0.9717 0.9825 1.0544 + 1.0770 1.0910 1.1154 1.1654 1.2026 1.2175 1.2302 1.2543 + 1.2587 1.2787 1.2986 1.2997 1.3464 1.3828 1.4021 1.4801 + 1.5241 1.5489 1.5642 1.5705 1.6133 1.6376 1.6487 1.6583 + 1.6640 1.6777 1.6985 1.7013 1.7082 1.7286 1.7536 1.8061 + 1.8143 1.8512 1.8629 1.8828 1.9080 1.9247 1.9333 1.9668 + 1.9801 1.9955 2.0284 2.0439 2.0600 2.0741 2.1276 2.1548 + 2.1721 2.1805 2.1973 2.2076 2.2412 2.2830 2.3166 2.3243 + 2.3396 2.3850 2.3934 2.4024 2.4142 2.4379 2.4668 2.4956 + 2.5243 2.5303 2.5507 2.5753 2.5775 2.6205 2.6241 2.6504 + 2.6627 2.6761 2.6884 2.7096 2.7471 2.7625 2.7647 2.7690 + 2.7833 2.7961 2.7986 2.8192 2.8493 2.8776 2.8860 2.9087 + 2.9586 2.9642 3.0102 3.0165 3.0587 3.1004 3.1108 3.1530 + 3.1588 3.1822 3.2217 3.2407 3.2490 3.2615 3.3140 3.3307 + 3.3425 3.3558 3.3971 3.4042 3.4318 3.4582 3.4852 3.5311 + 3.5475 3.5801 3.5886 3.6093 3.6358 3.6808 3.7032 3.7769 + 3.7918 3.8259 3.8397 3.9266 3.9566 3.9814 3.9989 4.0402 + 4.0593 4.1177 4.1744 4.2225 4.2667 4.3141 4.3879 4.4090 + 4.4930 4.5376 4.6213 4.6387 4.6696 4.7075 4.7338 4.7541 + 4.7828 4.8013 4.8226 4.8341 4.9147 4.9703 4.9946 5.1337 + 5.2248 5.2333 5.3574 5.3912 5.4444 5.5679 5.6198 5.6409 + 5.8431 5.8812 6.0142 6.1040 6.2318 6.2541 6.2900 6.3985 + 6.4293 6.4507 6.4727 6.4781 6.5536 6.5778 6.7853 6.8482 + 6.8807 7.0681 7.1247 7.2427 7.2829 7.3897 8.5536 22.4674 + 22.5350 22.5870 22.6142 43.4290 43.8159 43.8765 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.175395 0.247509 + 2 O -0.170151 0.724730 + 3 H 0.348879 -0.007295 + 4 H 0.113771 -0.009790 + 5 C -0.349420 0.040324 + 6 C -0.136308 -0.000122 + 7 C -0.254386 -0.000311 + 8 C 0.021084 -0.000073 + 9 O -0.476016 0.000073 + 10 H 0.103808 -0.000815 + 11 H 0.113750 0.000175 + 12 H 0.071209 0.000899 + 13 H 0.103953 0.004529 + 14 H 0.109675 0.000165 + 15 H 0.088483 -0.000007 + 16 H 0.086120 0.000008 + 17 H 0.094377 -0.000004 + 18 H 0.306568 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6435 Y -0.1548 Z 0.4649 + Tot 1.7150 + Quadrupole Moments (Debye-Ang) + XX -43.3504 XY 3.1048 YY -44.1442 + XZ -12.3291 YZ -2.3209 ZZ -42.3073 + Octopole Moments (Debye-Ang^2) + XXX -35.4257 XXY -0.5320 XYY 0.5441 + YYY -2.5087 XXZ 2.9074 XYZ 3.0758 + YYZ 1.7375 XZZ -8.1578 YZZ -2.6520 + ZZZ 5.9600 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1106.9101 XXXY 65.3815 XXYY -229.0937 + XYYY 0.7751 YYYY -314.8991 XXXZ -139.1238 + XXYZ -23.2979 XYYZ -7.3002 YYYZ -5.6726 + XXZZ -185.9654 XYZZ 5.8145 YYZZ -66.8021 + XZZZ -19.2570 YZZZ -11.4297 ZZZZ -122.3147 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0013806 0.0068625 0.0000925 0.0010795 -0.0016745 -0.0005856 + 2 0.0051497 0.0077665 0.0001517 -0.0029352 -0.0025430 -0.0013122 + 3 -0.0022878 0.0040965 -0.0015377 0.0019427 0.0002849 0.0000306 + 7 8 9 10 11 12 + 1 0.0000237 -0.0001259 -0.0002891 -0.0036899 -0.0028109 -0.0000435 + 2 0.0001226 -0.0000234 0.0004180 -0.0032319 -0.0020854 -0.0004927 + 3 0.0002204 -0.0002024 0.0001021 -0.0021351 -0.0001809 -0.0002426 + 13 14 15 16 17 18 + 1 -0.0003058 -0.0000891 -0.0001965 -0.0000397 0.0002664 0.0001453 + 2 0.0001560 -0.0006607 -0.0001784 -0.0000736 0.0000272 -0.0002555 + 3 0.0001438 -0.0004261 0.0000108 0.0000861 0.0001007 -0.0000059 + Max gradient component = 7.766E-03 + RMS gradient = 2.054E-03 + Gradient time: CPU 99.96 s wall 6.28 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 8 E= -384.600784 |G|= 0.015094 S_lin= 0.9243 S_tot= 1.0274 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4543052776 -1.2360506603 0.4437845440 + 2 O -2.8875029166 -0.5493931232 -0.6205381318 + 3 H -3.0437878686 -0.9674126977 1.1656798106 + 4 H -1.7607480728 0.9129420126 -0.3191134741 + 5 C -0.9664151023 1.5973889324 -0.0142437610 + 6 C 0.2330087924 0.8076989242 0.4821431496 + 7 C 0.8290327881 -0.0999218920 -0.5929418046 + 8 C 2.0493100097 -0.8742879062 -0.1181811290 + 9 O 3.1188281948 -0.0439616967 0.2931684358 + 10 H -0.7399584312 2.1880056793 -0.8962489316 + 11 H -1.3859865322 2.2456713121 0.7538066065 + 12 H -0.0654110863 0.1778492365 1.3330245932 + 13 H 1.0014771406 1.4784289355 0.8556171228 + 14 H 0.0786953760 -0.8127019942 -0.9388554925 + 15 H 1.1039944141 0.5050044411 -1.4662945713 + 16 H 1.7912903247 -1.4748901498 0.7555932366 + 17 H 2.3790325838 -1.5668422460 -0.9034231687 + 18 H 3.4137709107 0.4650289044 -0.4643089908 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 315.17069938 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000116 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6425 shell pairs + There are 34853 function pairs ( 43878 Cartesian) + Smallest overlap matrix eigenvalue = 1.89E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6006909016 1.64e-04 + 2 -384.6018736123 3.35e-05 + 3 -384.6019627817 2.23e-05 + 4 -384.6019807196 1.24e-05 + 5 -384.6019875408 5.30e-06 + 6 -384.6019897181 1.97e-06 + 7 -384.6019907290 9.98e-07 + 8 -384.6019911310 7.48e-07 + 9 -384.6019914037 6.11e-07 + 10 -384.6019917076 4.35e-07 + 11 -384.6019919301 2.63e-07 + 12 -384.6019919768 9.90e-08 + 13 -384.6019919811 3.97e-08 + 14 -384.6019919815 1.51e-08 + 15 -384.6019919815 6.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 466.02s wall 29.00s + = 0.754108469 + SCF energy in the final basis set = -384.6019919815 + Total energy in the final basis set = -384.6019919815 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3797 -19.3493 -19.2403 -10.3192 -10.2710 -10.2695 -10.2593 -1.3084 + -1.1189 -0.9883 -0.8890 -0.8139 -0.7254 -0.6760 -0.6654 -0.6056 + -0.5822 -0.5809 -0.5529 -0.5293 -0.5089 -0.4908 -0.4485 -0.4363 + -0.4241 -0.4132 -0.4036 -0.3978 -0.3850 -0.3517 + -- Virtual -- + 0.0859 0.1128 0.1371 0.1527 0.1546 0.1632 0.1886 0.2045 + 0.2055 0.2106 0.2154 0.2232 0.2534 0.2676 0.2812 0.2989 + 0.3165 0.3217 0.3385 0.3519 0.3819 0.3900 0.4134 0.4373 + 0.4413 0.4519 0.4595 0.4679 0.4886 0.4974 0.5046 0.5098 + 0.5226 0.5271 0.5330 0.5401 0.5471 0.5561 0.5603 0.5748 + 0.5904 0.6059 0.6249 0.6365 0.6477 0.6579 0.6693 0.6936 + 0.7117 0.7222 0.7376 0.7617 0.7917 0.8482 0.8777 0.8899 + 0.9057 0.9178 0.9252 0.9484 0.9706 0.9812 1.0532 1.0769 + 1.0884 1.1147 1.1600 1.1984 1.2152 1.2254 1.2507 1.2529 + 1.2764 1.2947 1.2986 1.3224 1.3814 1.3875 1.4791 1.5020 + 1.5455 1.5503 1.5647 1.6051 1.6344 1.6481 1.6568 1.6570 + 1.6743 1.6960 1.6965 1.7013 1.7264 1.7525 1.8016 1.8130 + 1.8481 1.8582 1.8711 1.8975 1.9077 1.9319 1.9641 1.9784 + 1.9927 2.0264 2.0422 2.0540 2.0679 2.1176 2.1506 2.1520 + 2.1723 2.1729 2.1931 2.2294 2.2762 2.3097 2.3210 2.3373 + 2.3720 2.3924 2.3971 2.4135 2.4304 2.4617 2.4916 2.5189 + 2.5279 2.5475 2.5730 2.5748 2.5970 2.6147 2.6293 2.6592 + 2.6768 2.6848 2.7082 2.7304 2.7464 2.7601 2.7665 2.7776 + 2.7844 2.7950 2.8161 2.8473 2.8563 2.8713 2.9014 2.9184 + 2.9605 3.0015 3.0132 3.0385 3.0796 3.1086 3.1495 3.1574 + 3.1802 3.2067 3.2379 3.2433 3.2613 3.3129 3.3251 3.3407 + 3.3516 3.3948 3.4029 3.4304 3.4587 3.4832 3.5312 3.5465 + 3.5781 3.5850 3.6072 3.6340 3.6779 3.6984 3.7688 3.7842 + 3.8242 3.8380 3.9229 3.9565 3.9820 3.9980 4.0377 4.0580 + 4.1176 4.1720 4.2223 4.2530 4.2667 4.3883 4.4070 4.4945 + 4.5342 4.6169 4.6370 4.6683 4.7001 4.7077 4.7522 4.7816 + 4.8038 4.8119 4.8298 4.8675 4.9686 4.9828 5.1309 5.1717 + 5.1785 5.3572 5.3598 5.4443 5.5622 5.5672 5.5703 5.8444 + 5.8828 6.0154 6.0534 6.1209 6.1900 6.2279 6.3527 6.3966 + 6.4039 6.4241 6.4366 6.4788 6.5535 6.7848 6.8200 6.8808 + 7.0413 7.0677 7.2161 7.2426 7.3280 8.4282 22.4645 22.5320 + 22.5887 22.6115 43.3670 43.7881 43.8761 + + Beta MOs + -- Occupied -- +-19.3728 -19.3307 -19.2403 -10.3192 -10.2710 -10.2695 -10.2587 -1.2805 + -1.1189 -0.9438 -0.8886 -0.8130 -0.7246 -0.6751 -0.6501 -0.5809 + -0.5710 -0.5565 -0.5294 -0.5257 -0.5030 -0.4856 -0.4449 -0.4327 + -0.4225 -0.4021 -0.3947 -0.3820 -0.3519 + -- Virtual -- + -0.0569 0.0885 0.1129 0.1396 0.1532 0.1573 0.1739 0.1916 + 0.2051 0.2064 0.2114 0.2156 0.2236 0.2538 0.2710 0.2820 + 0.2996 0.3180 0.3218 0.3395 0.3541 0.3825 0.3911 0.4137 + 0.4376 0.4455 0.4550 0.4605 0.4687 0.4910 0.5022 0.5062 + 0.5122 0.5234 0.5282 0.5342 0.5429 0.5482 0.5570 0.5619 + 0.5757 0.5914 0.6071 0.6283 0.6411 0.6501 0.6589 0.6702 + 0.6945 0.7192 0.7227 0.7383 0.7626 0.7936 0.8491 0.8811 + 0.8921 0.9069 0.9201 0.9262 0.9507 0.9711 0.9821 1.0538 + 1.0773 1.0894 1.1165 1.1617 1.2003 1.2162 1.2270 1.2521 + 1.2551 1.2773 1.2970 1.2997 1.3392 1.3821 1.3962 1.4792 + 1.5152 1.5485 1.5643 1.5726 1.6085 1.6356 1.6489 1.6576 + 1.6596 1.6756 1.6973 1.6985 1.7043 1.7274 1.7529 1.8063 + 1.8134 1.8500 1.8603 1.8740 1.9038 1.9110 1.9321 1.9651 + 1.9792 1.9930 2.0269 2.0430 2.0574 2.0709 2.1255 2.1541 + 2.1678 2.1774 2.1795 2.2019 2.2347 2.2790 2.3128 2.3227 + 2.3381 2.3764 2.3931 2.3987 2.4142 2.4354 2.4628 2.4922 + 2.5206 2.5296 2.5481 2.5741 2.5764 2.6162 2.6221 2.6399 + 2.6613 2.6780 2.6871 2.7088 2.7400 2.7475 2.7639 2.7669 + 2.7810 2.7920 2.7955 2.8179 2.8482 2.8673 2.8799 2.9037 + 2.9372 2.9617 3.0115 3.0164 3.0434 3.0936 3.1108 3.1532 + 3.1587 3.1810 3.2124 3.2387 3.2441 3.2614 3.3133 3.3262 + 3.3411 3.3520 3.3951 3.4032 3.4307 3.4589 3.4836 3.5320 + 3.5470 3.5784 3.5854 3.6074 3.6345 3.6783 3.6991 3.7733 + 3.7868 3.8245 3.8384 3.9236 3.9567 3.9822 3.9982 4.0380 + 4.0585 4.1178 4.1725 4.2225 4.2627 4.2726 4.3887 4.4075 + 4.4949 4.5351 4.6171 4.6375 4.6685 4.7079 4.7286 4.7523 + 4.7821 4.8225 4.8241 4.8326 4.9000 4.9689 4.9948 5.1314 + 5.2238 5.2281 5.3572 5.3832 5.4443 5.5674 5.5852 5.5952 + 5.8444 5.8828 6.0154 6.0727 6.1650 6.2058 6.2823 6.3966 + 6.4031 6.4338 6.4564 6.4616 6.5380 6.5538 6.7848 6.8352 + 6.8809 7.0675 7.0778 7.2285 7.2427 7.3415 8.4434 22.4649 + 22.5323 22.5887 22.6115 43.3809 43.8016 43.8763 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.186302 0.236274 + 2 O -0.161504 0.741020 + 3 H 0.350967 -0.006836 + 4 H 0.109458 -0.009460 + 5 C -0.348043 0.034592 + 6 C -0.135860 0.000298 + 7 C -0.254582 -0.000320 + 8 C 0.021408 -0.000082 + 9 O -0.475956 0.000064 + 10 H 0.105061 -0.000682 + 11 H 0.114196 0.000263 + 12 H 0.070765 0.000754 + 13 H 0.104492 0.003993 + 14 H 0.111001 0.000111 + 15 H 0.087845 0.000002 + 16 H 0.086508 0.000006 + 17 H 0.093794 -0.000001 + 18 H 0.306752 0.000004 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6058 Y -0.0495 Z 0.4607 + Tot 1.6713 + Quadrupole Moments (Debye-Ang) + XX -43.5228 XY 2.9248 YY -44.2091 + XZ -12.2754 YZ -2.3265 ZZ -42.2854 + Octopole Moments (Debye-Ang^2) + XXX -34.4230 XXY 0.4379 XYY 1.1380 + YYY -1.2878 XXZ 2.9315 XYZ 3.0814 + YYZ 1.8036 XZZ -8.1226 YZZ -2.3963 + ZZZ 6.2461 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1117.7585 XXXY 60.3353 XXYY -232.5295 + XYYY -3.2985 YYYY -320.4783 XXXZ -139.4875 + XXYZ -23.4459 XYYZ -7.5429 YYYZ -5.7250 + XXZZ -186.9708 XYZZ 4.7173 YYZZ -67.9739 + XZZZ -20.2782 YZZZ -11.6377 ZZZZ -123.3461 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0087002 -0.0023613 -0.0000449 -0.0035054 0.0042194 0.0022850 + 2 -0.0073292 0.0178151 -0.0000824 -0.0059958 0.0048376 0.0050476 + 3 0.0162966 -0.0159415 -0.0004378 0.0001303 -0.0004405 0.0003418 + 7 8 9 10 11 12 + 1 -0.0018215 0.0004430 -0.0007154 -0.0039852 -0.0018283 -0.0004478 + 2 -0.0035610 0.0002820 -0.0004665 -0.0049803 -0.0026774 -0.0023142 + 3 -0.0020714 0.0015187 0.0004324 0.0014401 -0.0010213 0.0016868 + 13 14 15 16 17 18 + 1 -0.0030809 0.0015978 -0.0002111 0.0001174 0.0002484 0.0003905 + 2 -0.0021654 0.0009302 0.0002384 0.0002957 -0.0000590 0.0001845 + 3 -0.0009877 0.0003060 0.0001623 -0.0005887 -0.0002673 -0.0005587 + Max gradient component = 1.782E-02 + RMS gradient = 4.712E-03 + Gradient time: CPU 98.74 s wall 6.21 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.600784 |G| = 0.015094 G.D1 = -0.015094 + IRC --- Point 2 E = -384.601992 |G| = 0.034628 G.D1 = -0.001245 + IRC --- Angle(G1/G2) = 87.94 Deg. Curvature = 0.0923 + IRC --- Minimum along SD direction = 0.163490 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.208282 + IRC --- chosen bisector length : B_len = 0.104141 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4606466551 -1.2141099314 0.4190911615 + 2 O -2.8667524832 -0.5493904277 -0.5914960075 + 3 H -3.0434933530 -0.9669194812 1.1621384855 + 4 H -1.7538919367 0.9120963033 -0.3141548546 + 5 C -0.9756538282 1.5851581072 -0.0129896826 + 6 C 0.2288501065 0.7984635298 0.4818318144 + 7 C 0.8311827284 -0.0955180850 -0.5899882369 + 8 C 2.0484712102 -0.8746725362 -0.1204539486 + 9 O 3.1188880319 -0.0423280105 0.2929412356 + 10 H -0.7450930177 2.1852158533 -0.9035135467 + 11 H -1.3912819873 2.2432565615 0.7545014562 + 12 H -0.0650122429 0.1792060356 1.3304534214 + 13 H 1.0042041047 1.4813210352 0.8571271521 + 14 H 0.0766296660 -0.8155052519 -0.9403266407 + 15 H 1.1037195710 0.5042621689 -1.4664521785 + 16 H 1.7910515351 -1.4754225755 0.7564944170 + 17 H 2.3794483969 -1.5667030321 -0.9028519271 + 18 H 3.4137054004 0.4641457488 -0.4636840769 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 316.96562891 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000116 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6433 shell pairs + There are 34919 function pairs ( 43962 Cartesian) + Smallest overlap matrix eigenvalue = 1.87E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5975647538 2.89e-04 + 2 -384.6004796435 5.25e-05 + 3 -384.6006247247 3.75e-05 + 4 -384.6006683229 1.80e-05 + 5 -384.6006803701 6.19e-06 + 6 -384.6006838459 3.17e-06 + 7 -384.6006851159 9.28e-07 + 8 -384.6006852742 3.11e-07 + 9 -384.6006852962 2.14e-07 + 10 -384.6006853101 1.60e-07 + 11 -384.6006853272 1.25e-07 + 12 -384.6006853404 7.73e-08 + 13 -384.6006853463 2.83e-08 + 14 -384.6006853467 9.66e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 441.00s wall 28.00s + = 0.753852209 + SCF energy in the final basis set = -384.6006853467 + Total energy in the final basis set = -384.6006853467 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3842 -19.3380 -19.2398 -10.3194 -10.2714 -10.2693 -10.2577 -1.3462 + -1.1184 -0.9776 -0.8896 -0.8136 -0.7257 -0.6782 -0.6739 -0.6213 + -0.5942 -0.5810 -0.5532 -0.5294 -0.5081 -0.4906 -0.4474 -0.4349 + -0.4238 -0.4087 -0.3974 -0.3915 -0.3765 -0.3520 + -- Virtual -- + 0.0858 0.1129 0.1399 0.1522 0.1574 0.1822 0.1992 0.2043 + 0.2086 0.2143 0.2182 0.2244 0.2547 0.2731 0.2832 0.2996 + 0.3193 0.3218 0.3388 0.3550 0.3813 0.3911 0.4120 0.4377 + 0.4388 0.4527 0.4592 0.4679 0.4896 0.5004 0.5048 0.5100 + 0.5226 0.5252 0.5339 0.5398 0.5462 0.5565 0.5599 0.5751 + 0.5894 0.6060 0.6251 0.6376 0.6484 0.6580 0.6702 0.6940 + 0.7163 0.7237 0.7398 0.7640 0.7921 0.8483 0.8802 0.8903 + 0.9074 0.9184 0.9255 0.9508 0.9713 0.9807 1.0529 1.0767 + 1.0890 1.1142 1.1622 1.1996 1.2148 1.2282 1.2519 1.2627 + 1.2780 1.2967 1.2995 1.3375 1.3831 1.3924 1.4798 1.5037 + 1.5466 1.5541 1.5657 1.6094 1.6382 1.6468 1.6569 1.6599 + 1.6756 1.6961 1.6987 1.7019 1.7266 1.7528 1.8024 1.8129 + 1.8496 1.8627 1.8843 1.9068 1.9316 1.9327 1.9640 1.9794 + 1.9947 2.0290 2.0418 2.0588 2.0726 2.1217 2.1533 2.1690 + 2.1778 2.1908 2.1987 2.2307 2.2796 2.3137 2.3231 2.3373 + 2.3878 2.3927 2.4029 2.4146 2.4325 2.4644 2.4923 2.5197 + 2.5291 2.5498 2.5743 2.5761 2.6030 2.6095 2.6302 2.6592 + 2.6741 2.6884 2.7081 2.7462 2.7591 2.7624 2.7721 2.7827 + 2.7924 2.7984 2.8184 2.8454 2.8722 2.8942 2.9105 2.9477 + 2.9618 3.0076 3.0166 3.0507 3.0812 3.1104 3.1523 3.1588 + 3.1830 3.2128 3.2374 3.2460 3.2620 3.3136 3.3293 3.3435 + 3.3545 3.3947 3.4035 3.4335 3.4564 3.4827 3.5341 3.5461 + 3.5766 3.5896 3.6103 3.6359 3.6803 3.7001 3.7698 3.7857 + 3.8261 3.8391 3.9237 3.9563 3.9799 4.0008 4.0397 4.0588 + 4.1167 4.1724 4.2211 4.2700 4.3411 4.3882 4.4108 4.4830 + 4.5441 4.6238 4.6399 4.6729 4.7044 4.7122 4.7505 4.7541 + 4.7819 4.8095 4.8331 4.8872 4.9714 5.0002 5.1331 5.1643 + 5.1781 5.3573 5.3649 5.4442 5.5684 5.6327 5.6740 5.8416 + 5.8788 6.0134 6.0878 6.2313 6.2604 6.3078 6.4016 6.4034 + 6.4266 6.4447 6.4677 6.5278 6.5537 6.7860 6.8480 6.8796 + 7.0685 7.1504 7.2434 7.3281 7.4298 8.6515 22.4634 22.5300 + 22.5835 22.6163 43.4453 43.8022 43.8756 + + Beta MOs + -- Occupied -- +-19.3765 -19.3200 -19.2398 -10.3194 -10.2714 -10.2693 -10.2572 -1.3179 + -1.1184 -0.9358 -0.8891 -0.8128 -0.7248 -0.6747 -0.6594 -0.5812 + -0.5799 -0.5607 -0.5357 -0.5292 -0.5043 -0.4869 -0.4439 -0.4324 + -0.4230 -0.4025 -0.3936 -0.3708 -0.3522 + -- Virtual -- + -0.0430 0.0877 0.1130 0.1405 0.1526 0.1577 0.1840 0.2014 + 0.2046 0.2092 0.2145 0.2225 0.2328 0.2551 0.2758 0.2855 + 0.3003 0.3211 0.3218 0.3397 0.3583 0.3819 0.3924 0.4123 + 0.4385 0.4433 0.4544 0.4603 0.4685 0.4909 0.5036 0.5069 + 0.5148 0.5236 0.5259 0.5357 0.5431 0.5472 0.5575 0.5618 + 0.5763 0.5903 0.6070 0.6278 0.6429 0.6509 0.6590 0.6711 + 0.6948 0.7233 0.7244 0.7407 0.7652 0.7938 0.8492 0.8828 + 0.8926 0.9089 0.9205 0.9265 0.9532 0.9719 0.9815 1.0536 + 1.0771 1.0900 1.1162 1.1637 1.2015 1.2160 1.2298 1.2539 + 1.2643 1.2786 1.2989 1.3001 1.3529 1.3835 1.4051 1.4800 + 1.5154 1.5481 1.5648 1.5764 1.6128 1.6389 1.6479 1.6577 + 1.6626 1.6772 1.6988 1.6995 1.7051 1.7274 1.7532 1.8073 + 1.8134 1.8507 1.8640 1.8890 1.9076 1.9328 1.9394 1.9652 + 1.9801 1.9950 2.0295 2.0425 2.0614 2.0765 2.1278 2.1556 + 2.1699 2.1839 2.2015 2.2205 2.2366 2.2821 2.3158 2.3259 + 2.3383 2.3919 2.3934 2.4048 2.4152 2.4378 2.4651 2.4930 + 2.5216 2.5308 2.5503 2.5755 2.5772 2.6143 2.6197 2.6452 + 2.6610 2.6751 2.6901 2.7087 2.7470 2.7611 2.7648 2.7777 + 2.7861 2.7993 2.7997 2.8215 2.8472 2.8803 2.8969 2.9223 + 2.9621 2.9685 3.0139 3.0205 3.0593 3.0931 3.1126 3.1552 + 3.1612 3.1837 3.2191 3.2388 3.2472 3.2621 3.3141 3.3303 + 3.3440 3.3551 3.3951 3.4038 3.4339 3.4566 3.4831 3.5348 + 3.5466 3.5769 3.5900 3.6106 3.6363 3.6808 3.7008 3.7741 + 3.7899 3.8264 3.8395 3.9244 3.9565 3.9802 4.0009 4.0399 + 4.0593 4.1169 4.1728 4.2214 4.2703 4.3549 4.3886 4.4116 + 4.4835 4.5450 4.6241 4.6404 4.6731 4.7126 4.7322 4.7523 + 4.7736 4.7828 4.8229 4.8345 4.9184 4.9717 5.0115 5.1337 + 5.2094 5.2274 5.3573 5.3919 5.4442 5.5684 5.6562 5.7004 + 5.8416 5.8788 6.0134 6.1097 6.2834 6.3057 6.3248 6.4020 + 6.4486 6.4572 6.4873 6.4994 6.5533 6.5734 6.7860 6.8629 + 6.8797 7.0685 7.1843 7.2434 7.3356 7.4472 8.6686 22.4637 + 22.5303 22.5835 22.6163 43.4586 43.8158 43.8759 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.156740 0.268899 + 2 O -0.181139 0.713465 + 3 H 0.346115 -0.008406 + 4 H 0.112464 -0.008030 + 5 C -0.349008 0.030144 + 6 C -0.137974 -0.000076 + 7 C -0.254310 -0.000294 + 8 C 0.021794 -0.000066 + 9 O -0.475906 0.000056 + 10 H 0.102478 -0.000749 + 11 H 0.113087 0.000273 + 12 H 0.071532 0.000937 + 13 H 0.102971 0.003743 + 14 H 0.108336 0.000096 + 15 H 0.089416 0.000004 + 16 H 0.085609 0.000004 + 17 H 0.095031 -0.000004 + 18 H 0.306243 0.000004 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6283 Y -0.1907 Z 0.5259 + Tot 1.7217 + Quadrupole Moments (Debye-Ang) + XX -43.5351 XY 3.1612 YY -44.0863 + XZ -12.5248 YZ -2.3551 ZZ -42.3470 + Octopole Moments (Debye-Ang^2) + XXX -34.7677 XXY -0.4660 XYY 0.5173 + YYY -2.1486 XXZ 3.4395 XYZ 3.1748 + YYZ 1.7918 XZZ -7.8803 YZZ -2.4858 + ZZZ 6.1075 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1114.7318 XXXY 63.1277 XXYY -229.7701 + XYYY -1.0580 YYYY -316.8486 XXXZ -140.8025 + XXYZ -23.7198 XYYZ -7.4864 YYYZ -6.0789 + XXZZ -187.2003 XYZZ 4.9595 YYZZ -67.2530 + XZZZ -19.6242 YZZZ -11.8943 ZZZZ -121.7582 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0062570 0.0161121 -0.0025218 0.0053640 -0.0070122 -0.0041865 + 2 0.0201859 -0.0101320 0.0016468 0.0009182 -0.0094731 -0.0073767 + 3 -0.0311291 0.0306351 0.0006050 0.0034510 0.0011861 -0.0004488 + 7 8 9 10 11 12 + 1 0.0026971 -0.0005078 0.0004187 -0.0023168 -0.0026838 0.0006448 + 2 0.0044781 -0.0007799 0.0016155 -0.0003538 -0.0006922 0.0015831 + 3 0.0023961 -0.0021386 -0.0007671 -0.0049340 0.0004258 -0.0022277 + 13 14 15 16 17 18 + 1 0.0029435 -0.0021144 -0.0002509 -0.0001687 0.0001667 -0.0003270 + 2 0.0025510 -0.0023404 -0.0007272 -0.0004615 0.0003503 -0.0009920 + 3 0.0013624 -0.0009825 0.0000170 0.0007537 0.0007227 0.0010730 + Max gradient component = 3.113E-02 + RMS gradient = 7.576E-03 + Gradient time: CPU 99.38 s wall 6.25 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.601992 G.B = -0.024042 + IRC --- bisector search: b = 0.104141 E = -384.600685 G.B = 0.053379 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 3.421476518644770E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4563886868 -1.2288422083 0.4356717296 + 2 O -2.8806855267 -0.5493922376 -0.6109965728 + 3 H -3.0436911079 -0.9672506554 1.1645163364 + 4 H -1.7584955438 0.9126641615 -0.3174843591 + 5 C -0.9694504122 1.5933705921 -0.0138317435 + 6 C 0.2316424892 0.8046647088 0.4820408629 + 7 C 0.8297391339 -0.0984750562 -0.5919714334 + 8 C 2.0490344288 -0.8744142733 -0.1189278458 + 9 O 3.1188478538 -0.0434249621 0.2930937910 + 10 H -0.7416453588 2.1870891042 -0.8986356632 + 11 H -1.3877263119 2.2448779650 0.7540348938 + 12 H -0.0652800494 0.1782950021 1.3321798552 + 13 H 1.0023730629 1.4793791118 0.8561132309 + 14 H 0.0780167034 -0.8136229822 -0.9393388265 + 15 H 1.1039041166 0.5047605735 -1.4663463519 + 16 H 1.7912118723 -1.4750650740 0.7558893122 + 17 H 2.3791691959 -1.5667965084 -0.9032354918 + 18 H 3.4137493878 0.4647387506 -0.4641036803 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 315.74745488 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000116 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6425 shell pairs + There are 34873 function pairs ( 43908 Cartesian) + Smallest overlap matrix eigenvalue = 1.89E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6009837142 2.01e-04 + 2 -384.6023372542 3.63e-05 + 3 -384.6024010966 2.83e-05 + 4 -384.6024246651 1.33e-05 + 5 -384.6024309568 4.30e-06 + 6 -384.6024327896 2.16e-06 + 7 -384.6024334800 6.77e-07 + 8 -384.6024335697 2.36e-07 + 9 -384.6024335803 1.45e-07 + 10 -384.6024335861 1.04e-07 + 11 -384.6024335918 8.72e-08 + 12 -384.6024335976 6.05e-08 + 13 -384.6024336019 2.61e-08 + 14 -384.6024336025 1.03e-08 + 15 -384.6024336025 4.13e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 459.30s wall 29.00s + = 0.754017032 + SCF energy in the final basis set = -384.6024336025 + Total energy in the final basis set = -384.6024336025 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3812 -19.3456 -19.2401 -10.3193 -10.2711 -10.2694 -10.2588 -1.3202 + -1.1187 -0.9847 -0.8892 -0.8138 -0.7255 -0.6760 -0.6689 -0.6104 + -0.5860 -0.5809 -0.5530 -0.5293 -0.5086 -0.4907 -0.4481 -0.4358 + -0.4239 -0.4116 -0.4000 -0.3976 -0.3826 -0.3518 + -- Virtual -- + 0.0862 0.1128 0.1389 0.1526 0.1567 0.1716 0.1908 0.2047 + 0.2060 0.2106 0.2151 0.2233 0.2538 0.2694 0.2816 0.2991 + 0.3173 0.3218 0.3385 0.3526 0.3817 0.3903 0.4129 0.4375 + 0.4405 0.4522 0.4594 0.4679 0.4891 0.4983 0.5045 0.5098 + 0.5226 0.5265 0.5332 0.5400 0.5468 0.5563 0.5600 0.5748 + 0.5901 0.6059 0.6250 0.6368 0.6479 0.6579 0.6695 0.6937 + 0.7132 0.7227 0.7383 0.7624 0.7919 0.8482 0.8785 0.8900 + 0.9062 0.9180 0.9252 0.9492 0.9708 0.9810 1.0531 1.0769 + 1.0886 1.1145 1.1607 1.1988 1.2152 1.2265 1.2512 1.2556 + 1.2770 1.2955 1.2988 1.3270 1.3820 1.3887 1.4793 1.5025 + 1.5461 1.5513 1.5650 1.6066 1.6358 1.6478 1.6569 1.6578 + 1.6747 1.6962 1.6971 1.7015 1.7264 1.7526 1.8019 1.8130 + 1.8490 1.8599 1.8755 1.9036 1.9132 1.9321 1.9640 1.9788 + 1.9934 2.0273 2.0421 2.0557 2.0693 2.1195 2.1516 2.1625 + 2.1736 2.1741 2.1946 2.2298 2.2772 2.3110 2.3216 2.3373 + 2.3778 2.3925 2.3984 2.4139 2.4312 2.4625 2.4919 2.5193 + 2.5283 2.5483 2.5734 2.5753 2.5991 2.6129 2.6297 2.6594 + 2.6758 2.6861 2.7081 2.7440 2.7465 2.7605 2.7666 2.7786 + 2.7865 2.7958 2.8166 2.8464 2.8666 2.8753 2.9024 2.9265 + 2.9609 3.0036 3.0141 3.0419 3.0803 3.1092 3.1505 3.1577 + 3.1811 3.2088 3.2377 3.2442 3.2614 3.3131 3.3266 3.3416 + 3.3524 3.3948 3.4031 3.4314 3.4579 3.4831 3.5322 3.5464 + 3.5778 3.5864 3.6081 3.6346 3.6787 3.6988 3.7689 3.7846 + 3.8248 3.8383 3.9231 3.9564 3.9813 3.9989 4.0383 4.0583 + 4.1174 4.1723 4.2219 4.2657 4.2872 4.3885 4.4082 4.4913 + 4.5370 4.6193 4.6374 4.6698 4.6999 4.7090 4.7522 4.7811 + 4.7868 4.8106 4.8307 4.8743 4.9695 4.9822 5.1316 5.1729 + 5.1758 5.3572 5.3609 5.4443 5.5677 5.5854 5.6019 5.8435 + 5.8815 6.0147 6.0701 6.1684 6.2196 6.2333 6.3706 6.3984 + 6.4123 6.4284 6.4489 6.4941 6.5536 6.7852 6.8284 6.8804 + 7.0677 7.0753 7.2427 7.2558 7.3586 8.5065 22.4641 22.5312 + 22.5870 22.6129 43.3914 43.7953 43.8760 + + Beta MOs + -- Occupied -- +-19.3740 -19.3272 -19.2401 -10.3193 -10.2711 -10.2694 -10.2582 -1.2921 + -1.1187 -0.9411 -0.8887 -0.8129 -0.7246 -0.6749 -0.6532 -0.5809 + -0.5737 -0.5578 -0.5298 -0.5282 -0.5035 -0.4861 -0.4445 -0.4326 + -0.4227 -0.4022 -0.3943 -0.3785 -0.3520 + -- Virtual -- + -0.0526 0.0884 0.1129 0.1402 0.1530 0.1577 0.1802 0.1962 + 0.2050 0.2081 0.2127 0.2153 0.2238 0.2542 0.2726 0.2827 + 0.2998 0.3189 0.3218 0.3395 0.3551 0.3823 0.3914 0.4133 + 0.4379 0.4449 0.4547 0.4605 0.4686 0.4910 0.5030 0.5063 + 0.5128 0.5235 0.5274 0.5346 0.5429 0.5479 0.5572 0.5617 + 0.5758 0.5910 0.6071 0.6282 0.6417 0.6504 0.6590 0.6704 + 0.6946 0.7206 0.7232 0.7390 0.7634 0.7937 0.8491 0.8817 + 0.8922 0.9075 0.9202 0.9262 0.9515 0.9713 0.9819 1.0538 + 1.0773 1.0896 1.1164 1.1623 1.2007 1.2164 1.2280 1.2530 + 1.2573 1.2777 1.2977 1.2997 1.3437 1.3826 1.3985 1.4795 + 1.5152 1.5484 1.5645 1.5737 1.6099 1.6368 1.6487 1.6575 + 1.6606 1.6760 1.6980 1.6987 1.7045 1.7274 1.7530 1.8067 + 1.8134 1.8504 1.8618 1.8791 1.9058 1.9204 1.9324 1.9651 + 1.9795 1.9936 2.0278 2.0429 2.0589 2.0727 2.1264 2.1546 + 2.1699 2.1793 2.1887 2.2047 2.2354 2.2799 2.3139 2.3235 + 2.3381 2.3823 2.3933 2.3999 2.4145 2.4363 2.4634 2.4925 + 2.5211 2.5300 2.5488 2.5746 2.5767 2.6160 2.6210 2.6416 + 2.6613 2.6769 2.6881 2.7088 2.7473 2.7536 2.7634 2.7675 + 2.7813 2.7942 2.7963 2.8187 2.8475 2.8786 2.8815 2.9058 + 2.9465 2.9621 3.0124 3.0176 3.0480 3.0935 3.1114 3.1540 + 3.1593 3.1819 3.2148 3.2387 3.2452 3.2616 3.3135 3.3276 + 3.3420 3.3529 3.3951 3.4034 3.4317 3.4581 3.4835 3.5330 + 3.5469 3.5781 3.5868 3.6084 3.6350 3.6791 3.6996 3.7735 + 3.7875 3.8251 3.8387 3.9238 3.9567 3.9815 3.9991 4.0386 + 4.0588 4.1175 4.1728 4.2221 4.2664 4.3018 4.3888 4.4087 + 4.4917 4.5380 4.6195 4.6379 4.6700 4.7093 4.7282 4.7523 + 4.7819 4.8077 4.8220 4.8323 4.9080 4.9698 4.9925 5.1322 + 5.2227 5.2254 5.3572 5.3854 5.4443 5.5678 5.6085 5.6276 + 5.8435 5.8815 6.0147 6.0906 6.2131 6.2386 6.2837 6.3985 + 6.4203 6.4427 6.4674 6.4710 6.5485 6.5544 6.7852 6.8435 + 6.8805 7.0679 7.1106 7.2427 7.2663 7.3736 8.5224 22.4645 + 22.5315 22.5870 22.6130 43.4051 43.8088 43.8762 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.176783 0.247346 + 2 O -0.168087 0.731645 + 3 H 0.349746 -0.007317 + 4 H 0.110490 -0.008975 + 5 C -0.348398 0.033054 + 6 C -0.136495 0.000189 + 7 C -0.254480 -0.000308 + 8 C 0.021536 -0.000078 + 9 O -0.475945 0.000062 + 10 H 0.104194 -0.000704 + 11 H 0.113805 0.000267 + 12 H 0.070964 0.000802 + 13 H 0.103983 0.003908 + 14 H 0.110131 0.000101 + 15 H 0.088353 0.000003 + 16 H 0.086202 0.000005 + 17 H 0.094198 -0.000002 + 18 H 0.306586 0.000004 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6143 Y -0.0970 Z 0.4850 + Tot 1.6884 + Quadrupole Moments (Debye-Ang) + XX -43.5251 XY 3.0052 YY -44.1695 + XZ -12.3673 YZ -2.3397 ZZ -42.3030 + Octopole Moments (Debye-Ang^2) + XXX -34.5405 XXY 0.1337 XYY 0.9321 + YYY -1.5758 XXZ 3.1318 XYZ 3.1244 + YYZ 1.8042 XZZ -8.0530 YZZ -2.4289 + ZZZ 6.2091 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1116.7742 XXXY 61.2748 XXYY -231.6134 + XYYY -2.5524 YYYY -319.2858 XXXZ -140.0335 + XXYZ -23.5766 XYYZ -7.5390 YYYZ -5.8522 + XXZZ -187.0105 XYZZ 4.8072 YYZZ -67.7316 + XZZZ -20.0899 YZZZ -11.7329 ZZZZ -122.8007 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0045125 0.0030335 -0.0009063 -0.0007307 0.0006668 0.0000984 + 2 0.0003679 0.0099741 0.0004921 -0.0038464 0.0002284 0.0009442 + 3 0.0025416 -0.0025747 0.0000141 0.0011627 0.0002146 0.0000343 + 7 8 9 10 11 12 + 1 -0.0002986 0.0001285 -0.0003433 -0.0034294 -0.0021154 -0.0000936 + 2 -0.0009008 -0.0000666 0.0002183 -0.0034286 -0.0020309 -0.0010460 + 3 -0.0006053 0.0003168 0.0000412 -0.0007148 -0.0005462 0.0004281 + 13 14 15 16 17 18 + 1 -0.0010472 0.0003498 -0.0002259 0.0000226 0.0002222 0.0001564 + 2 -0.0005771 -0.0001675 -0.0000801 0.0000455 0.0000745 -0.0002011 + 3 -0.0001875 -0.0001259 0.0001156 -0.0001463 0.0000569 -0.0000254 + Max gradient component = 9.974E-03 + RMS gradient = 1.920E-03 + Gradient time: CPU 98.58 s wall 6.20 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 9 E= -384.602434 |G|= 0.014109 S_lin= 1.0350 S_tot= 1.1560 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4817748625 -1.2309121423 0.4213731590 + 2 O -2.8977513042 -0.6055043424 -0.5965121558 + 3 H -3.0385923761 -0.9700189784 1.1644372880 + 4 H -1.7543845454 0.9343030841 -0.3240257059 + 5 C -0.9732014133 1.5920856746 -0.0150388216 + 6 C 0.2310891580 0.7993527524 0.4818476297 + 7 C 0.8314188450 -0.0934076284 -0.5885661783 + 8 C 2.0483116260 -0.8740396619 -0.1207102452 + 9 O 3.1207791090 -0.0446531191 0.2928621033 + 10 H -0.7223524661 2.2063775100 -0.8946145480 + 11 H -1.3758254288 2.2563032637 0.7571074437 + 12 H -0.0647533336 0.1841793396 1.3297716480 + 13 H 1.0082643901 1.4826257235 0.8571678929 + 14 H 0.0760488618 -0.8126804894 -0.9386307730 + 15 H 1.1051752557 0.5052112732 -1.4669967286 + 16 H 1.7910849541 -1.4753208753 0.7567121673 + 17 H 2.3779192511 -1.5672155635 -0.9035554351 + 18 H 3.4128695265 0.4658701915 -0.4639606966 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 316.21363974 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000117 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6421 shell pairs + There are 34821 function pairs ( 43838 Cartesian) + Smallest overlap matrix eigenvalue = 1.90E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5982701499 2.74e-04 + 2 -384.6011244299 4.89e-05 + 3 -384.6013067879 2.88e-05 + 4 -384.6013406496 9.02e-06 + 5 -384.6013500262 6.65e-06 + 6 -384.6013522839 2.37e-06 + 7 -384.6013538314 1.32e-06 + 8 -384.6013543126 8.51e-07 + 9 -384.6013545563 7.02e-07 + 10 -384.6013548784 4.89e-07 + 11 -384.6013551403 2.60e-07 + 12 -384.6013551948 9.42e-08 + 13 -384.6013551992 2.82e-08 + 14 -384.6013551993 9.93e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 447.67s wall 28.00s + = 0.753797754 + SCF energy in the final basis set = -384.6013551993 + Total energy in the final basis set = -384.6013551993 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3845 -19.3363 -19.2401 -10.3196 -10.2717 -10.2697 -10.2591 -1.3543 + -1.1184 -0.9789 -0.8899 -0.8134 -0.7258 -0.6808 -0.6748 -0.6236 + -0.5962 -0.5809 -0.5543 -0.5296 -0.5085 -0.4911 -0.4481 -0.4345 + -0.4237 -0.4078 -0.3973 -0.3894 -0.3782 -0.3522 + -- Virtual -- + 0.0876 0.1125 0.1394 0.1522 0.1573 0.1828 0.1997 0.2035 + 0.2083 0.2142 0.2209 0.2270 0.2544 0.2719 0.2822 0.2988 + 0.3184 0.3216 0.3375 0.3527 0.3800 0.3904 0.4120 0.4384 + 0.4395 0.4532 0.4602 0.4677 0.4894 0.5005 0.5047 0.5100 + 0.5227 0.5242 0.5332 0.5401 0.5456 0.5558 0.5592 0.5738 + 0.5870 0.6059 0.6261 0.6365 0.6465 0.6555 0.6703 0.6930 + 0.7122 0.7225 0.7383 0.7612 0.7893 0.8479 0.8754 0.8878 + 0.9042 0.9172 0.9242 0.9477 0.9716 0.9802 1.0521 1.0769 + 1.0868 1.1152 1.1585 1.1975 1.2141 1.2258 1.2509 1.2666 + 1.2771 1.2963 1.2998 1.3383 1.3828 1.3913 1.4786 1.4923 + 1.5465 1.5609 1.5659 1.6074 1.6392 1.6456 1.6541 1.6576 + 1.6725 1.6902 1.6977 1.7006 1.7246 1.7523 1.8023 1.8122 + 1.8486 1.8629 1.8876 1.9056 1.9311 1.9357 1.9614 1.9785 + 1.9928 2.0284 2.0398 2.0571 2.0735 2.1213 2.1539 2.1633 + 2.1797 2.1859 2.2055 2.2243 2.2766 2.3114 2.3220 2.3360 + 2.3894 2.3931 2.4031 2.4159 2.4332 2.4605 2.4886 2.5157 + 2.5277 2.5477 2.5742 2.5751 2.5922 2.6157 2.6281 2.6571 + 2.6730 2.6919 2.7069 2.7470 2.7558 2.7635 2.7748 2.7839 + 2.7928 2.7987 2.8185 2.8428 2.8731 2.8965 2.9091 2.9494 + 2.9615 3.0069 3.0227 3.0402 3.0763 3.1121 3.1528 3.1594 + 3.1842 3.2068 3.2358 3.2438 3.2631 3.3128 3.3271 3.3427 + 3.3537 3.3931 3.4036 3.4337 3.4555 3.4789 3.5370 3.5448 + 3.5712 3.5909 3.6105 3.6355 3.6783 3.6969 3.7733 3.7927 + 3.8257 3.8379 3.9211 3.9555 3.9790 4.0015 4.0370 4.0574 + 4.1155 4.1708 4.2192 4.2707 4.3521 4.3891 4.4116 4.4721 + 4.5504 4.6222 4.6403 4.6745 4.7009 4.7161 4.7449 4.7513 + 4.7804 4.8099 4.8329 4.8955 4.9715 5.0103 5.1319 5.1561 + 5.1784 5.3570 5.3683 5.4441 5.5668 5.6451 5.6973 5.8408 + 5.8789 6.0131 6.1314 6.2266 6.2812 6.3287 6.3975 6.4040 + 6.4211 6.4498 6.4612 6.5283 6.5531 6.7856 6.8592 6.8792 + 7.0682 7.1702 7.2419 7.3569 7.4445 8.6800 22.4596 22.5241 + 22.5819 22.6175 43.4415 43.7930 43.8756 + + Beta MOs + -- Occupied -- +-19.3765 -19.3184 -19.2401 -10.3196 -10.2717 -10.2697 -10.2587 -1.3260 + -1.1184 -0.9376 -0.8896 -0.8129 -0.7252 -0.6749 -0.6620 -0.5814 + -0.5805 -0.5619 -0.5372 -0.5294 -0.5051 -0.4884 -0.4453 -0.4329 + -0.4232 -0.4033 -0.3944 -0.3687 -0.3523 + -- Virtual -- + -0.0406 0.0894 0.1126 0.1400 0.1526 0.1576 0.1842 0.2012 + 0.2037 0.2087 0.2144 0.2226 0.2377 0.2550 0.2754 0.2844 + 0.2995 0.3203 0.3216 0.3386 0.3558 0.3806 0.3916 0.4122 + 0.4389 0.4440 0.4553 0.4609 0.4683 0.4906 0.5032 0.5066 + 0.5153 0.5235 0.5249 0.5352 0.5431 0.5466 0.5567 0.5609 + 0.5749 0.5879 0.6070 0.6287 0.6423 0.6490 0.6565 0.6711 + 0.6938 0.7189 0.7231 0.7396 0.7626 0.7910 0.8488 0.8795 + 0.8896 0.9051 0.9190 0.9253 0.9499 0.9721 0.9810 1.0527 + 1.0773 1.0877 1.1171 1.1600 1.1992 1.2152 1.2275 1.2529 + 1.2681 1.2776 1.2985 1.3005 1.3521 1.3833 1.4059 1.4788 + 1.5046 1.5473 1.5645 1.5842 1.6106 1.6398 1.6465 1.6570 + 1.6589 1.6737 1.6928 1.6985 1.7025 1.7252 1.7526 1.8078 + 1.8125 1.8495 1.8640 1.8932 1.9061 1.9313 1.9425 1.9631 + 1.9791 1.9931 2.0289 2.0405 2.0595 2.0767 2.1289 2.1559 + 2.1650 2.1866 2.1948 2.2217 2.2364 2.2782 2.3137 2.3249 + 2.3365 2.3922 2.3942 2.4057 2.4166 2.4368 2.4613 2.4894 + 2.5167 2.5299 2.5480 2.5752 2.5762 2.6144 2.6215 2.6395 + 2.6588 2.6741 2.6933 2.7076 2.7474 2.7571 2.7652 2.7787 + 2.7888 2.7975 2.8018 2.8219 2.8444 2.8834 2.8981 2.9248 + 2.9621 2.9684 3.0121 3.0269 3.0505 3.0868 3.1141 3.1560 + 3.1624 3.1848 3.2117 3.2363 3.2452 3.2633 3.3130 3.3279 + 3.3431 3.3539 3.3933 3.4038 3.4340 3.4556 3.4792 3.5376 + 3.5452 3.5715 3.5913 3.6107 3.6358 3.6788 3.6974 3.7745 + 3.8002 3.8259 3.8382 3.9216 3.9557 3.9792 4.0016 4.0372 + 4.0578 4.1156 4.1711 4.2193 4.2709 4.3657 4.3893 4.4124 + 4.4725 4.5508 4.6225 4.6406 4.6748 4.7114 4.7339 4.7495 + 4.7679 4.7812 4.8250 4.8339 4.9250 4.9720 5.0225 5.1325 + 5.2013 5.2277 5.3571 5.3956 5.4441 5.5669 5.6689 5.7240 + 5.8408 5.8789 6.0131 6.1553 6.2787 6.3267 6.3471 6.3976 + 6.4458 6.4571 6.4931 6.5019 6.5524 6.5610 6.7856 6.8735 + 6.8794 7.0682 7.2040 7.2419 7.3637 7.4622 8.6975 22.4598 + 22.5243 22.5819 22.6175 43.4550 43.8065 43.8758 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.148557 0.276305 + 2 O -0.184751 0.713469 + 3 H 0.343824 -0.008232 + 4 H 0.109823 -0.006394 + 5 C -0.347821 0.021504 + 6 C -0.138813 -0.000256 + 7 C -0.254130 -0.000278 + 8 C 0.021881 -0.000043 + 9 O -0.475831 0.000042 + 10 H 0.102163 -0.000632 + 11 H 0.112749 0.000366 + 12 H 0.071760 0.001069 + 13 H 0.102857 0.002935 + 14 H 0.108671 0.000125 + 15 H 0.089332 0.000018 + 16 H 0.085427 -0.000001 + 17 H 0.095067 -0.000003 + 18 H 0.306348 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5803 Y -0.1411 Z 0.5678 + Tot 1.6852 + Quadrupole Moments (Debye-Ang) + XX -43.8194 XY 3.0926 YY -44.0807 + XZ -12.6275 YZ -2.3845 ZZ -42.3574 + Octopole Moments (Debye-Ang^2) + XXX -33.4031 XXY 0.2295 XYY 0.8504 + YYY -1.1601 XXZ 3.8000 XYZ 3.2818 + YYZ 1.8767 XZZ -7.6287 YZZ -2.2107 + ZZZ 6.3056 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1128.0028 XXXY 58.4611 XXYY -232.3087 + XYYY -4.7033 YYYY -321.3577 XXXZ -142.0354 + XXYZ -24.1992 XYYZ -7.7751 YYYZ -6.3353 + XXZZ -188.9001 XYZZ 3.6781 YYZZ -68.2403 + XZZZ -20.2780 YZZZ -12.2780 ZZZZ -121.8579 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0190086 0.0196197 0.0049392 0.0086232 -0.0122929 -0.0032781 + 2 0.0286765 -0.0170795 -0.0022911 0.0043365 -0.0142241 -0.0096936 + 3 -0.0320375 0.0394832 -0.0075128 0.0045575 -0.0002622 0.0002037 + 7 8 9 10 11 12 + 1 0.0020571 -0.0006117 0.0000745 -0.0008772 -0.0021727 0.0009546 + 2 0.0049707 0.0001038 0.0006259 0.0016819 0.0007972 0.0026109 + 3 0.0037656 -0.0024578 0.0005635 -0.0058254 0.0012339 -0.0032565 + 13 14 15 16 17 18 + 1 0.0037998 -0.0020686 0.0000465 -0.0001789 0.0003298 0.0000444 + 2 0.0030295 -0.0022264 -0.0004783 -0.0006453 0.0000408 -0.0002353 + 3 0.0016655 -0.0009403 -0.0006382 0.0010605 0.0005224 -0.0001252 + Max gradient component = 3.948E-02 + RMS gradient = 9.866E-03 + Gradient time: CPU 98.72 s wall 6.21 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.602434 |G| = 0.014109 G.D1 = -0.014109 + IRC --- Point 2 E = -384.601355 |G| = 0.072499 G.D1 = 0.030366 + IRC --- Angle(G1/G2) = 114.76 Deg. Curvature = 0.2965 + IRC --- Minimum along SD direction = 0.047586 + IRC --- SD step rejected. Backing up to the estimated minimum. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4644421631 -1.2294988714 0.4311356702 + 2 O -2.8860994511 -0.5671931665 -0.6064015558 + 3 H -3.0420735930 -0.9681288745 1.1644912592 + 4 H -1.7571913762 0.9195288643 -0.3195595272 + 5 C -0.9706403748 1.5929629666 -0.0142146754 + 6 C 0.2314669512 0.8029795508 0.4819795619 + 7 C 0.8302720032 -0.0968674722 -0.5908911548 + 8 C 2.0488051278 -0.8742954321 -0.1194932918 + 9 O 3.1194605226 -0.0438145810 0.2930202907 + 10 H -0.7355249074 2.1932081322 -0.8973600100 + 11 H -1.3839508917 2.2485025115 0.7550096254 + 12 H -0.0651129548 0.1801617414 1.3314158788 + 13 H 1.0042420197 1.4804090626 0.8564478105 + 14 H 0.0773924280 -0.8133239871 -0.9391142046 + 15 H 1.1043073711 0.5049035529 -1.4665526765 + 16 H 1.7911716089 -1.4751462241 0.7561503536 + 17 H 2.3787726651 -1.5669294489 -0.9033369902 + 18 H 3.4134702618 0.4650976874 -0.4640583203 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 315.88746168 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000116 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6424 shell pairs + There are 34848 function pairs ( 43872 Cartesian) + Smallest overlap matrix eigenvalue = 1.89E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6013524575 1.91e-04 + 2 -384.6026912736 3.40e-05 + 3 -384.6027774503 2.06e-05 + 4 -384.6027944001 6.00e-06 + 5 -384.6027990771 4.69e-06 + 6 -384.6028001770 1.67e-06 + 7 -384.6028009946 9.34e-07 + 8 -384.6028012199 6.04e-07 + 9 -384.6028013343 4.79e-07 + 10 -384.6028014738 3.55e-07 + 11 -384.6028016049 2.18e-07 + 12 -384.6028016516 8.50e-08 + 13 -384.6028016566 2.74e-08 + 14 -384.6028016568 1.07e-08 + 15 -384.6028016568 4.34e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 461.94s wall 29.00s + = 0.753942898 + SCF energy in the final basis set = -384.6028016568 + Total energy in the final basis set = -384.6028016568 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3824 -19.3427 -19.2401 -10.3194 -10.2713 -10.2695 -10.2588 -1.3307 + -1.1186 -0.9828 -0.8894 -0.8136 -0.7255 -0.6763 -0.6721 -0.6143 + -0.5892 -0.5809 -0.5534 -0.5294 -0.5085 -0.4908 -0.4480 -0.4353 + -0.4238 -0.4102 -0.3980 -0.3964 -0.3816 -0.3519 + -- Virtual -- + 0.0867 0.1128 0.1394 0.1525 0.1572 0.1779 0.1940 0.2044 + 0.2071 0.2112 0.2148 0.2234 0.2540 0.2699 0.2817 0.2991 + 0.3176 0.3217 0.3382 0.3526 0.3812 0.3903 0.4126 0.4378 + 0.4402 0.4525 0.4596 0.4678 0.4893 0.4990 0.5044 0.5097 + 0.5228 0.5257 0.5332 0.5400 0.5465 0.5562 0.5597 0.5745 + 0.5891 0.6060 0.6254 0.6367 0.6474 0.6571 0.6698 0.6935 + 0.7129 0.7227 0.7381 0.7620 0.7911 0.8481 0.8777 0.8892 + 0.9056 0.9177 0.9250 0.9487 0.9711 0.9808 1.0528 1.0769 + 1.0881 1.1147 1.1600 1.1984 1.2149 1.2265 1.2511 1.2587 + 1.2771 1.2958 1.2990 1.3306 1.3822 1.3891 1.4791 1.4991 + 1.5466 1.5542 1.5650 1.6069 1.6369 1.6472 1.6561 1.6575 + 1.6740 1.6946 1.6972 1.7009 1.7258 1.7525 1.8022 1.8128 + 1.8491 1.8610 1.8795 1.9048 1.9203 1.9319 1.9632 1.9787 + 1.9932 2.0277 2.0415 2.0564 2.0707 2.1201 2.1527 2.1654 + 2.1755 2.1786 2.1946 2.2279 2.2770 2.3110 2.3218 2.3368 + 2.3826 2.3924 2.3990 2.4145 2.4320 2.4618 2.4908 2.5182 + 2.5282 2.5482 2.5737 2.5753 2.5967 2.6138 2.6292 2.6589 + 2.6751 2.6879 2.7078 2.7465 2.7539 2.7594 2.7677 2.7792 + 2.7879 2.7962 2.8169 2.8451 2.8695 2.8841 2.9034 2.9309 + 2.9611 3.0056 3.0157 3.0415 3.0782 3.1103 3.1515 3.1582 + 3.1821 3.2084 3.2372 3.2440 3.2619 3.3130 3.3268 3.3420 + 3.3527 3.3943 3.4033 3.4322 3.4572 3.4819 3.5340 3.5459 + 3.5760 3.5877 3.6088 3.6350 3.6788 3.6979 3.7715 3.7857 + 3.8251 3.8382 3.9225 3.9562 3.9806 3.9998 4.0379 4.0581 + 4.1168 4.1719 4.2210 4.2677 4.3104 4.3890 4.4095 4.4859 + 4.5413 4.6206 4.6380 4.6715 4.6995 4.7103 4.7514 4.7728 + 4.7811 4.8103 4.8313 4.8799 4.9702 4.9870 5.1318 5.1688 + 5.1750 5.3572 5.3627 5.4442 5.5675 5.6043 5.6308 5.8427 + 5.8807 6.0142 6.0914 6.2059 6.2271 6.2580 6.3834 6.3982 + 6.4143 6.4326 6.4552 6.5029 6.5534 6.7853 6.8371 6.8801 + 7.0680 7.1036 7.2425 7.2897 7.3842 8.5665 22.4627 22.5289 + 22.5854 22.6143 43.4062 43.7961 43.8759 + + Beta MOs + -- Occupied -- +-19.3749 -19.3245 -19.2401 -10.3194 -10.2713 -10.2695 -10.2583 -1.3025 + -1.1186 -0.9399 -0.8890 -0.8129 -0.7247 -0.6749 -0.6561 -0.5809 + -0.5759 -0.5590 -0.5315 -0.5290 -0.5040 -0.4869 -0.4447 -0.4327 + -0.4229 -0.4026 -0.3943 -0.3756 -0.3521 + -- Virtual -- + -0.0490 0.0888 0.1129 0.1403 0.1529 0.1577 0.1825 0.1993 + 0.2046 0.2089 0.2149 0.2174 0.2244 0.2543 0.2731 0.2829 + 0.2998 0.3192 0.3218 0.3392 0.3551 0.3818 0.3914 0.4129 + 0.4382 0.4447 0.4549 0.4605 0.4685 0.4909 0.5032 0.5064 + 0.5133 0.5237 0.5265 0.5347 0.5430 0.5475 0.5571 0.5613 + 0.5755 0.5900 0.6071 0.6285 0.6418 0.6499 0.6582 0.6706 + 0.6943 0.7201 0.7232 0.7390 0.7631 0.7929 0.8490 0.8812 + 0.8913 0.9067 0.9197 0.9260 0.9510 0.9716 0.9816 1.0534 + 1.0773 1.0890 1.1166 1.1616 1.2002 1.2161 1.2281 1.2530 + 1.2603 1.2777 1.2980 1.2999 1.3467 1.3828 1.4002 1.4793 + 1.5118 1.5480 1.5646 1.5770 1.6101 1.6378 1.6482 1.6573 + 1.6600 1.6753 1.6972 1.6981 1.7034 1.7266 1.7529 1.8072 + 1.8132 1.8503 1.8626 1.8838 1.9060 1.9281 1.9321 1.9643 + 1.9794 1.9935 2.0282 2.0422 2.0593 2.0741 2.1270 2.1553 + 2.1687 2.1824 2.1925 2.2093 2.2336 2.2793 2.3136 2.3240 + 2.3376 2.3872 2.3933 2.4005 2.4150 2.4367 2.4626 2.4915 + 2.5197 2.5300 2.5486 2.5748 2.5766 2.6160 2.6207 2.6408 + 2.6607 2.6762 2.6897 2.7084 2.7473 2.7608 2.7620 2.7708 + 2.7814 2.7955 2.7967 2.8193 2.8464 2.8806 2.8897 2.9093 + 2.9513 2.9621 3.0127 3.0204 3.0485 3.0908 3.1124 3.1549 + 3.1603 3.1829 3.2140 3.2380 3.2451 3.2621 3.3134 3.3277 + 3.3424 3.3531 3.3945 3.4036 3.4325 3.4574 3.4822 3.5347 + 3.5464 3.5763 3.5880 3.6091 3.6354 3.6793 3.6985 3.7748 + 3.7902 3.8254 3.8386 3.9231 3.9564 3.9808 3.9999 4.0381 + 4.0585 4.1169 4.1723 4.2212 4.2681 4.3249 4.3893 4.4100 + 4.4863 4.5419 4.6209 4.6384 4.6717 4.7106 4.7280 4.7516 + 4.7811 4.7945 4.8227 4.8327 4.9135 4.9705 4.9968 5.1323 + 5.2161 5.2256 5.3572 5.3881 5.4442 5.5675 5.6276 5.6568 + 5.8427 5.8807 6.0142 6.1131 6.2511 6.2704 6.2841 6.3982 + 6.4320 6.4467 6.4734 6.4817 6.5496 6.5546 6.7853 6.8520 + 6.8801 7.0680 7.1385 7.2425 7.2990 7.4002 8.5830 22.4630 + 22.5292 22.5854 22.6143 43.4199 43.8096 43.8761 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.167769 0.257094 + 2 O -0.173330 0.725824 + 3 H 0.348114 -0.007607 + 4 H 0.110095 -0.008114 + 5 C -0.348142 0.028881 + 6 C -0.137160 0.000066 + 7 C -0.254335 -0.000278 + 8 C 0.021671 -0.000070 + 9 O -0.475909 0.000054 + 10 H 0.103479 -0.000681 + 11 H 0.113396 0.000304 + 12 H 0.071131 0.000867 + 13 H 0.103588 0.003560 + 14 H 0.109612 0.000086 + 15 H 0.088654 0.000009 + 16 H 0.085935 0.000003 + 17 H 0.094462 -0.000002 + 18 H 0.306509 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6069 Y -0.1150 Z 0.5127 + Tot 1.6907 + Quadrupole Moments (Debye-Ang) + XX -43.6085 XY 3.0419 YY -44.1434 + XZ -12.4544 YZ -2.3552 ZZ -42.3182 + Octopole Moments (Debye-Ang^2) + XXX -34.2185 XXY 0.1420 XYY 0.9030 + YYY -1.4535 XXZ 3.3550 XYZ 3.1759 + YYZ 1.8274 XZZ -7.9290 YZZ -2.3638 + ZZZ 6.2447 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1120.2235 XXXY 60.4510 XXYY -231.8212 + XYYY -3.2170 YYYY -319.9412 XXXZ -140.6993 + XXYZ -23.7799 XYYZ -7.6159 YYYZ -6.0125 + XXZZ -187.5750 XYZZ 4.4627 YYZZ -67.8878 + XZZZ -20.1666 YZZZ -11.9140 ZZZZ -122.4909 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0022780 0.0075950 0.0009799 0.0020932 -0.0032310 -0.0010181 + 2 0.0085898 0.0021206 -0.0003644 -0.0013360 -0.0042177 -0.0024524 + 3 -0.0068682 0.0091505 -0.0023219 0.0021671 0.0001994 0.0000506 + 7 8 9 10 11 12 + 1 0.0004716 -0.0001061 -0.0002119 -0.0026552 -0.0021504 0.0002322 + 2 0.0009625 -0.0000123 0.0003506 -0.0018271 -0.0011550 0.0001066 + 3 0.0007678 -0.0005635 0.0002058 -0.0023753 0.0000062 -0.0007189 + 13 14 15 16 17 18 + 1 0.0005200 -0.0004365 -0.0001397 -0.0000421 0.0002555 0.0001214 + 2 0.0005962 -0.0008314 -0.0002064 -0.0001749 0.0000644 -0.0002131 + 3 0.0004181 -0.0003823 -0.0001216 0.0002376 0.0002047 -0.0000560 + Max gradient component = 9.150E-03 + RMS gradient = 2.552E-03 + Gradient time: CPU 98.40 s wall 6.18 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.047586 + IRC --- Point 1 E = -384.602434 |G| = 0.014109 G.D1 = -0.014109 + IRC --- Point 2 E = -384.602802 |G| = 0.018755 G.D1 = -0.001191 + IRC --- Angle(G1/G2) = 86.36 Deg. Curvature = 0.2715 + IRC --- Minimum along SD direction = 0.051972 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.065125 + IRC --- chosen bisector length : B_len = 0.032562 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4588861481 -1.2349370861 0.4380145337 + 2 O -2.8884912537 -0.5597163287 -0.6148420459 + 3 H -3.0435402076 -0.9674451325 1.1660625301 + 4 H -1.7592486953 0.9169934004 -0.3199767986 + 5 C -0.9678763368 1.5959982611 -0.0141570872 + 6 C 0.2322382236 0.8054685047 0.4819762476 + 7 C 0.8296889870 -0.0983174233 -0.5919467176 + 8 C 2.0489909905 -0.8743465956 -0.1188322553 + 9 O 3.1192964411 -0.0438551531 0.2929188753 + 10 H -0.7368026444 2.1913751862 -0.8964032150 + 11 H -1.3843949936 2.2474656023 0.7545181260 + 12 H -0.0653524098 0.1791567906 1.3322804958 + 13 H 1.0029584395 1.4794938705 0.8559998348 + 14 H 0.0779976044 -0.8129153421 -0.9389699000 + 15 H 1.1041995254 0.5049706497 -1.4663678864 + 16 H 1.7912200256 -1.4749882589 0.7558603156 + 17 H 2.3787993971 -1.5669062130 -0.9034236351 + 18 H 3.4135283022 0.4650612797 -0.4640433741 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 315.41697657 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000116 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6424 shell pairs + There are 34848 function pairs ( 43872 Cartesian) + Smallest overlap matrix eigenvalue = 1.89E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6024069223 9.81e-05 + 2 -384.6027371223 1.67e-05 + 3 -384.6027555145 9.90e-06 + 4 -384.6027593821 3.20e-06 + 5 -384.6027603974 1.79e-06 + 6 -384.6027606402 1.34e-06 + 7 -384.6027608141 3.13e-07 + 8 -384.6027608307 1.56e-07 + 9 -384.6027608324 6.42e-08 + 10 -384.6027608329 3.05e-08 + 11 -384.6027608331 2.21e-08 + 12 -384.6027608334 1.71e-08 + 13 -384.6027608337 1.16e-08 + 14 -384.6027608338 5.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 413.30s wall 26.00s + = 0.754035509 + SCF energy in the final basis set = -384.6027608338 + Total energy in the final basis set = -384.6027608338 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3811 -19.3465 -19.2401 -10.3193 -10.2711 -10.2695 -10.2591 -1.3177 + -1.1188 -0.9856 -0.8892 -0.8138 -0.7255 -0.6759 -0.6683 -0.6091 + -0.5852 -0.5809 -0.5531 -0.5294 -0.5087 -0.4908 -0.4482 -0.4358 + -0.4239 -0.4118 -0.4007 -0.3977 -0.3838 -0.3519 + -- Virtual -- + 0.0861 0.1128 0.1386 0.1527 0.1565 0.1695 0.1901 0.2045 + 0.2058 0.2105 0.2151 0.2233 0.2536 0.2684 0.2813 0.2990 + 0.3169 0.3217 0.3383 0.3520 0.3815 0.3901 0.4129 0.4374 + 0.4406 0.4521 0.4594 0.4678 0.4889 0.4981 0.5045 0.5098 + 0.5226 0.5264 0.5331 0.5398 0.5467 0.5562 0.5600 0.5746 + 0.5897 0.6059 0.6251 0.6364 0.6474 0.6574 0.6695 0.6936 + 0.7120 0.7223 0.7377 0.7617 0.7913 0.8482 0.8775 0.8896 + 0.9055 0.9176 0.9251 0.9484 0.9708 0.9809 1.0530 1.0769 + 1.0882 1.1149 1.1599 1.1984 1.2150 1.2258 1.2509 1.2549 + 1.2767 1.2952 1.2988 1.3259 1.3818 1.3877 1.4791 1.5001 + 1.5463 1.5519 1.5648 1.6058 1.6355 1.6478 1.6563 1.6571 + 1.6742 1.6955 1.6967 1.7011 1.7260 1.7524 1.8018 1.8128 + 1.8486 1.8594 1.8744 1.9024 1.9115 1.9319 1.9634 1.9786 + 1.9929 2.0270 2.0418 2.0553 2.0689 2.1187 2.1515 2.1591 + 2.1728 2.1738 2.1931 2.2285 2.2766 2.3100 2.3213 2.3370 + 2.3763 2.3925 2.3978 2.4140 2.4312 2.4614 2.4910 2.5185 + 2.5280 2.5478 2.5732 2.5750 2.5963 2.6125 2.6291 2.6591 + 2.6758 2.6862 2.7080 2.7401 2.7465 2.7599 2.7665 2.7781 + 2.7855 2.7953 2.8164 2.8460 2.8637 2.8747 2.9019 2.9224 + 2.9607 3.0034 3.0139 3.0393 3.0785 3.1094 3.1506 3.1577 + 3.1811 3.2072 3.2375 3.2435 3.2615 3.3129 3.3258 3.3414 + 3.3520 3.3944 3.4031 3.4313 3.4578 3.4825 3.5326 3.5461 + 3.5772 3.5861 3.6079 3.6344 3.6783 3.6979 3.7687 3.7839 + 3.8246 3.8381 3.9226 3.9564 3.9813 3.9989 4.0379 4.0582 + 4.1173 4.1718 4.2217 4.2652 4.2808 4.3886 4.4081 4.4909 + 4.5369 4.6187 4.6373 4.6698 4.6992 4.7087 4.7520 4.7810 + 4.7904 4.8107 4.8304 4.8721 4.9694 4.9818 5.1313 5.1727 + 5.1744 5.3571 5.3600 5.4442 5.5676 5.5801 5.5948 5.8435 + 5.8814 6.0147 6.0673 6.1580 6.2134 6.2298 6.3661 6.3983 + 6.4076 6.4268 6.4458 6.4876 6.5535 6.7852 6.8264 6.8803 + 7.0663 7.0689 7.2424 7.2476 7.3511 8.4893 22.4632 22.5301 + 22.5868 22.6128 43.3823 43.7927 43.8758 + + Beta MOs + -- Occupied -- +-19.3739 -19.3280 -19.2401 -10.3193 -10.2711 -10.2695 -10.2586 -1.2895 + -1.1188 -0.9417 -0.8888 -0.8130 -0.7247 -0.6749 -0.6525 -0.5809 + -0.5729 -0.5576 -0.5296 -0.5275 -0.5035 -0.4862 -0.4448 -0.4327 + -0.4227 -0.4024 -0.3945 -0.3793 -0.3520 + -- Virtual -- + -0.0536 0.0884 0.1129 0.1400 0.1530 0.1576 0.1792 0.1950 + 0.2049 0.2075 0.2121 0.2153 0.2237 0.2540 0.2717 0.2823 + 0.2997 0.3184 0.3218 0.3393 0.3543 0.3821 0.3912 0.4133 + 0.4378 0.4450 0.4548 0.4605 0.4685 0.4909 0.5027 0.5062 + 0.5126 0.5234 0.5274 0.5343 0.5427 0.5478 0.5571 0.5616 + 0.5755 0.5907 0.6071 0.6284 0.6414 0.6499 0.6585 0.6703 + 0.6944 0.7194 0.7229 0.7385 0.7627 0.7931 0.8491 0.8810 + 0.8917 0.9067 0.9198 0.9261 0.9507 0.9713 0.9817 1.0536 + 1.0773 1.0892 1.1167 1.1615 1.2003 1.2161 1.2274 1.2525 + 1.2568 1.2775 1.2975 1.2998 1.3426 1.3825 1.3974 1.4793 + 1.5132 1.5483 1.5645 1.5746 1.6090 1.6366 1.6486 1.6573 + 1.6596 1.6755 1.6977 1.6978 1.7038 1.7270 1.7529 1.8067 + 1.8132 1.8501 1.8614 1.8778 1.9052 1.9181 1.9321 1.9645 + 1.9793 1.9932 2.0275 2.0426 2.0584 2.0722 2.1260 2.1546 + 2.1686 2.1790 2.1853 2.2034 2.2339 2.2791 2.3130 2.3232 + 2.3377 2.3810 2.3932 2.3992 2.4145 2.4359 2.4624 2.4916 + 2.5201 2.5298 2.5483 2.5743 2.5765 2.6152 2.6204 2.6398 + 2.6609 2.6769 2.6881 2.7086 2.7473 2.7499 2.7629 2.7673 + 2.7808 2.7935 2.7957 2.8184 2.8471 2.8762 2.8813 2.9050 + 2.9420 2.9618 3.0121 3.0181 3.0448 3.0919 3.1115 3.1542 + 3.1593 3.1818 3.2128 3.2383 3.2444 3.2617 3.3132 3.3268 + 3.3418 3.3524 3.3947 3.4034 3.4316 3.4580 3.4828 3.5334 + 3.5466 3.5775 3.5865 3.6082 3.6348 3.6787 3.6986 3.7731 + 3.7868 3.8249 3.8385 3.9232 3.9567 3.9815 3.9991 4.0381 + 4.0586 4.1175 4.1723 4.2219 4.2662 4.2951 4.3889 4.4085 + 4.4914 4.5377 4.6190 4.6377 4.6700 4.7092 4.7275 4.7521 + 4.7816 4.8114 4.8221 4.8320 4.9057 4.9697 4.9924 5.1319 + 5.2226 5.2247 5.3571 5.3843 5.4442 5.5677 5.6031 5.6204 + 5.8435 5.8814 6.0147 6.0877 6.2026 6.2307 6.2822 6.3984 + 6.4160 6.4394 6.4656 6.4677 6.5416 6.5538 6.7852 6.8416 + 6.8803 7.0678 7.1030 7.2427 7.2584 7.3658 8.5051 22.4636 + 22.5304 22.5868 22.6129 43.3961 43.8062 43.8760 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.178314 0.245829 + 2 O -0.166685 0.734476 + 3 H 0.350042 -0.007230 + 4 H 0.109581 -0.008790 + 5 C -0.348114 0.031540 + 6 C -0.136379 0.000220 + 7 C -0.254496 -0.000312 + 8 C 0.021557 -0.000075 + 9 O -0.475940 0.000059 + 10 H 0.104334 -0.000675 + 11 H 0.113859 0.000285 + 12 H 0.070961 0.000794 + 13 H 0.104004 0.003767 + 14 H 0.110328 0.000100 + 15 H 0.088270 0.000006 + 16 H 0.086266 0.000005 + 17 H 0.094144 -0.000002 + 18 H 0.306583 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6069 Y -0.0766 Z 0.4863 + Tot 1.6807 + Quadrupole Moments (Debye-Ang) + XX -43.5727 XY 2.9674 YY -44.1858 + XZ -12.3635 YZ -2.3411 ZZ -42.2981 + Octopole Moments (Debye-Ang^2) + XXX -34.3208 XXY 0.3465 XYY 1.0637 + YYY -1.3020 XXZ 3.1493 XYZ 3.1280 + YYZ 1.8184 XZZ -8.0352 YZZ -2.3659 + ZZZ 6.2666 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1119.3934 XXXY 60.0830 XXYY -232.3760 + XYYY -3.5103 YYYY -320.5781 XXXZ -140.1282 + XXYZ -23.6160 XYYZ -7.5912 YYYZ -5.8634 + XXZZ -187.2679 XYZZ 4.5309 YYZZ -67.9997 + XZZZ -20.2913 YZZZ -11.7832 ZZZZ -122.9728 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0053315 0.0014670 -0.0005846 -0.0011411 0.0011073 0.0004981 + 2 -0.0015082 0.0114799 0.0002926 -0.0039969 0.0009220 0.0013132 + 3 0.0059969 -0.0058918 -0.0001765 0.0009600 0.0001327 0.0000523 + 7 8 9 10 11 12 + 1 -0.0005979 0.0000762 -0.0002861 -0.0033555 -0.0019585 -0.0001150 + 2 -0.0012521 0.0000310 0.0001901 -0.0034899 -0.0020069 -0.0011541 + 3 -0.0007020 0.0005209 0.0000393 -0.0003846 -0.0005953 0.0005678 + 13 14 15 16 17 18 + 1 -0.0012639 0.0005604 -0.0001942 0.0000401 0.0002566 0.0001596 + 2 -0.0007299 0.0000293 -0.0000108 0.0000739 0.0000048 -0.0001881 + 3 -0.0002758 -0.0000402 0.0000702 -0.0002097 -0.0000405 -0.0000236 + Max gradient component = 1.148E-02 + RMS gradient = 2.346E-03 + Gradient time: CPU 98.49 s wall 6.19 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.602802 G.B = -0.012834 + IRC --- bisector search: b = 0.032562 E = -384.602761 G.B = 0.014795 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.483230635741288E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4619113791 -1.2319759969 0.4342690162 + 2 O -2.8871889255 -0.5637874411 -0.6102462281 + 3 H -3.0427416410 -0.9678174276 1.1652069785 + 4 H -1.7581284922 0.9183739518 -0.3197495958 + 5 C -0.9693813460 1.5943455537 -0.0141884437 + 6 C 0.2318182684 0.8041132779 0.4819780522 + 7 C 0.8300064373 -0.0975279299 -0.5913719673 + 8 C 2.0488897889 -0.8743187372 -0.1191921874 + 9 O 3.1193857829 -0.0438330618 0.2929740956 + 10 H -0.7361069210 2.1923732190 -0.8969241865 + 11 H -1.3841531816 2.2480301958 0.7547857457 + 12 H -0.0652220274 0.1797039828 1.3318097148 + 13 H 1.0036573445 1.4799921895 0.8562437560 + 14 H 0.0776680879 -0.8131378479 -0.9390484733 + 15 H 1.1042582470 0.5049341157 -1.4664685040 + 16 H 1.7911936629 -1.4750742704 0.7560182403 + 17 H 2.3787848416 -1.5669188649 -0.9033764572 + 18 H 3.4134966994 0.4650811036 -0.4640515123 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 315.67154758 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000116 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6424 shell pairs + There are 34848 function pairs ( 43872 Cartesian) + Smallest overlap matrix eigenvalue = 1.89E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6027911966 5.26e-05 + 2 -384.6028878336 9.01e-06 + 3 -384.6028932569 5.29e-06 + 4 -384.6028943766 1.68e-06 + 5 -384.6028946809 8.32e-07 + 6 -384.6028947444 7.33e-07 + 7 -384.6028947898 1.61e-07 + 8 -384.6028947941 8.03e-08 + 9 -384.6028947945 3.37e-08 + 10 -384.6028947947 1.58e-08 + 11 -384.6028947947 1.16e-08 + 12 -384.6028947948 8.96e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 354.19s wall 22.00s + = 0.753984150 + SCF energy in the final basis set = -384.6028947948 + Total energy in the final basis set = -384.6028947948 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3818 -19.3444 -19.2401 -10.3193 -10.2712 -10.2695 -10.2589 -1.3247 + -1.1187 -0.9841 -0.8893 -0.8137 -0.7255 -0.6761 -0.6705 -0.6119 + -0.5874 -0.5809 -0.5533 -0.5294 -0.5086 -0.4908 -0.4481 -0.4355 + -0.4238 -0.4109 -0.3988 -0.3974 -0.3827 -0.3519 + -- Virtual -- + 0.0865 0.1128 0.1391 0.1526 0.1570 0.1745 0.1919 0.2045 + 0.2064 0.2107 0.2150 0.2233 0.2538 0.2692 0.2815 0.2990 + 0.3172 0.3217 0.3382 0.3523 0.3814 0.3902 0.4128 0.4376 + 0.4404 0.4523 0.4595 0.4678 0.4891 0.4986 0.5044 0.5097 + 0.5227 0.5260 0.5331 0.5399 0.5466 0.5562 0.5598 0.5745 + 0.5894 0.6060 0.6253 0.6366 0.6474 0.6573 0.6696 0.6935 + 0.7125 0.7225 0.7379 0.7618 0.7912 0.8482 0.8776 0.8894 + 0.9056 0.9177 0.9250 0.9486 0.9709 0.9808 1.0529 1.0769 + 1.0881 1.1148 1.1599 1.1984 1.2150 1.2262 1.2510 1.2569 + 1.2769 1.2956 1.2989 1.3284 1.3821 1.3885 1.4791 1.4996 + 1.5465 1.5531 1.5649 1.6064 1.6363 1.6475 1.6562 1.6573 + 1.6741 1.6950 1.6970 1.7010 1.7259 1.7524 1.8020 1.8128 + 1.8489 1.8603 1.8772 1.9040 1.9160 1.9319 1.9633 1.9787 + 1.9931 2.0274 2.0416 2.0559 2.0699 2.1195 2.1522 2.1634 + 2.1741 2.1759 2.1937 2.2282 2.2768 2.3105 2.3216 2.3369 + 2.3798 2.3924 2.3984 2.4143 2.4317 2.4616 2.4909 2.5183 + 2.5281 2.5480 2.5735 2.5752 2.5965 2.6132 2.6292 2.6590 + 2.6754 2.6872 2.7079 2.7462 2.7482 2.7597 2.7670 2.7786 + 2.7867 2.7958 2.8166 2.8455 2.8676 2.8793 2.9026 2.9267 + 2.9610 3.0047 3.0148 3.0404 3.0783 3.1099 3.1511 3.1580 + 3.1816 3.2078 3.2374 3.2438 3.2617 3.3129 3.3263 3.3417 + 3.3524 3.3943 3.4032 3.4318 3.4575 3.4822 3.5334 3.5460 + 3.5766 3.5870 3.6084 3.6347 3.6786 3.6979 3.7703 3.7847 + 3.8249 3.8382 3.9225 3.9563 3.9809 3.9994 4.0379 4.0581 + 4.1170 4.1719 4.2213 4.2668 4.2971 4.3889 4.4088 4.4883 + 4.5392 4.6198 4.6376 4.6707 4.6992 4.7095 4.7517 4.7795 + 4.7823 4.8104 4.8309 4.8762 4.9698 4.9839 5.1316 5.1712 + 5.1742 5.3571 5.3614 5.4442 5.5675 5.5932 5.6141 5.8431 + 5.8810 6.0144 6.0810 6.1843 6.2250 6.2406 6.3757 6.3983 + 6.4113 6.4296 6.4513 6.4957 6.5534 6.7853 6.8321 6.8802 + 7.0679 7.0869 7.2426 7.2707 7.3689 8.5320 22.4629 22.5294 + 22.5861 22.6136 43.3951 43.7949 43.8759 + + Beta MOs + -- Occupied -- +-19.3745 -19.3261 -19.2401 -10.3193 -10.2712 -10.2695 -10.2584 -1.2965 + -1.1187 -0.9407 -0.8889 -0.8129 -0.7247 -0.6749 -0.6545 -0.5809 + -0.5745 -0.5583 -0.5303 -0.5286 -0.5038 -0.4866 -0.4447 -0.4327 + -0.4228 -0.4025 -0.3944 -0.3773 -0.3520 + -- Virtual -- + -0.0511 0.0886 0.1129 0.1402 0.1529 0.1577 0.1814 0.1977 + 0.2048 0.2085 0.2141 0.2152 0.2239 0.2542 0.2724 0.2826 + 0.2997 0.3188 0.3218 0.3392 0.3547 0.3820 0.3913 0.4131 + 0.4380 0.4448 0.4548 0.4605 0.4685 0.4909 0.5030 0.5063 + 0.5129 0.5236 0.5269 0.5345 0.5429 0.5476 0.5571 0.5614 + 0.5755 0.5903 0.6071 0.6284 0.6416 0.6499 0.6583 0.6705 + 0.6943 0.7198 0.7230 0.7387 0.7629 0.7930 0.8490 0.8811 + 0.8915 0.9067 0.9198 0.9260 0.9509 0.9714 0.9817 1.0535 + 1.0773 1.0891 1.1167 1.1615 1.2002 1.2161 1.2278 1.2528 + 1.2586 1.2776 1.2977 1.2998 1.3448 1.3827 1.3988 1.4793 + 1.5124 1.5481 1.5646 1.5759 1.6096 1.6372 1.6484 1.6573 + 1.6598 1.6754 1.6975 1.6979 1.7036 1.7268 1.7529 1.8070 + 1.8132 1.8502 1.8621 1.8811 1.9057 1.9236 1.9321 1.9644 + 1.9794 1.9933 2.0279 2.0424 2.0589 2.0732 2.1266 2.1550 + 2.1688 2.1808 2.1897 2.2061 2.2338 2.2792 2.3133 2.3236 + 2.3376 2.3845 2.3933 2.3998 2.4147 2.4364 2.4625 2.4915 + 2.5199 2.5299 2.5484 2.5746 2.5766 2.6156 2.6206 2.6404 + 2.6608 2.6765 2.6889 2.7085 2.7473 2.7570 2.7622 2.7685 + 2.7810 2.7946 2.7963 2.8188 2.8467 2.8798 2.8852 2.9068 + 2.9469 2.9620 3.0125 3.0193 3.0468 3.0913 3.1120 3.1546 + 3.1598 3.1824 3.2135 3.2382 3.2448 3.2619 3.3133 3.3273 + 3.3421 3.3528 3.3946 3.4035 3.4321 3.4577 3.4825 3.5341 + 3.5465 3.5769 3.5873 3.6087 3.6351 3.6790 3.6985 3.7742 + 3.7885 3.8252 3.8386 3.9232 3.9565 3.9812 3.9996 4.0381 + 4.0586 4.1172 4.1723 4.2216 4.2673 4.3117 4.3891 4.4093 + 4.4887 4.5399 4.6200 4.6380 4.6709 4.7099 4.7275 4.7519 + 4.7813 4.8021 4.8223 4.8323 4.9101 4.9702 4.9939 5.1321 + 5.2192 5.2252 5.3572 5.3863 5.4442 5.5676 5.6164 5.6400 + 5.8431 5.8810 6.0144 6.1021 6.2292 6.2524 6.2827 6.3983 + 6.4251 6.4434 6.4695 6.4756 6.5461 6.5540 6.7853 6.8472 + 6.8802 7.0679 7.1220 7.2426 7.2808 7.3843 8.5481 22.4633 + 22.5297 22.5861 22.6136 43.4089 43.8084 43.8761 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.172592 0.252027 + 2 O -0.170299 0.729727 + 3 H 0.349032 -0.007435 + 4 H 0.109859 -0.008418 + 5 C -0.348131 0.030063 + 6 C -0.136798 0.000140 + 7 C -0.254405 -0.000295 + 8 C 0.021621 -0.000072 + 9 O -0.475924 0.000057 + 10 H 0.103862 -0.000679 + 11 H 0.113600 0.000295 + 12 H 0.071045 0.000831 + 13 H 0.103775 0.003652 + 14 H 0.109935 0.000092 + 15 H 0.088478 0.000008 + 16 H 0.086084 0.000004 + 17 H 0.094316 -0.000002 + 18 H 0.306542 0.000004 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6072 Y -0.0978 Z 0.5009 + Tot 1.6863 + Quadrupole Moments (Debye-Ang) + XX -43.5916 XY 3.0086 YY -44.1630 + XZ -12.4138 YZ -2.3491 ZZ -42.3088 + Octopole Moments (Debye-Ang^2) + XXX -34.2670 XXY 0.2338 XYY 0.9760 + YYY -1.3855 XXZ 3.2640 XYZ 3.1551 + YYZ 1.8237 XZZ -7.9787 YZZ -2.3652 + ZZZ 6.2555 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1119.8438 XXXY 60.2868 XXYY -232.0733 + XYYY -3.3493 YYYY -320.2324 XXXZ -140.4481 + XXYZ -23.7084 XYYZ -7.6058 YYYZ -5.9458 + XXZZ -187.4307 XYZZ 4.4951 YYZZ -67.9384 + XZZZ -20.2259 YZZZ -11.8557 ZZZZ -122.7080 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0012870 0.0047064 0.0002684 0.0005964 -0.0012303 -0.0003333 + 2 0.0038347 0.0065442 -0.0000671 -0.0025670 -0.0018602 -0.0007394 + 3 -0.0007554 0.0020337 -0.0013319 0.0016075 0.0001869 0.0000463 + 7 8 9 10 11 12 + 1 -0.0000121 -0.0000230 -0.0002458 -0.0029753 -0.0020645 0.0000733 + 2 -0.0000451 0.0000075 0.0002777 -0.0025827 -0.0015446 -0.0004690 + 3 0.0000974 -0.0000697 0.0001300 -0.0014760 -0.0002684 -0.0001296 + 13 14 15 16 17 18 + 1 -0.0002878 0.0000151 -0.0001646 -0.0000048 0.0002560 0.0001389 + 2 -0.0000041 -0.0004412 -0.0001174 -0.0000618 0.0000372 -0.0002018 + 3 0.0001046 -0.0002270 -0.0000340 0.0000341 0.0000929 -0.0000413 + Max gradient component = 6.544E-03 + RMS gradient = 1.542E-03 + Gradient time: CPU 98.32 s wall 6.18 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 10 E= -384.602895 |G|= 0.011334 S_lin= 1.0699 S_tot= 1.1950 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4709252426 -1.2588329284 0.4395593543 + 2 O -2.9201503715 -0.6096202842 -0.6244891546 + 3 H -3.0446216697 -0.9673473879 1.1745353407 + 4 H -1.7623054367 0.9363525490 -0.3310077907 + 5 C -0.9607649970 1.6073738365 -0.0154973121 + 6 C 0.2341528216 0.8092915322 0.4816540856 + 7 C 0.8300914043 -0.0972123655 -0.5920537921 + 8 C 2.0490511969 -0.8743715813 -0.1187041177 + 9 O 3.1211070622 -0.0457779134 0.2920638873 + 10 H -0.7152691237 2.2104612958 -0.8865871387 + 11 H -1.3696942001 2.2588479050 0.7566655095 + 12 H -0.0657356366 0.1829887763 1.3327174692 + 13 H 1.0056727369 1.4800207329 0.8555110212 + 14 H 0.0775620195 -0.8100476552 -0.9374585026 + 15 H 1.1054113017 0.5057565691 -1.4662302395 + 16 H 1.7912274068 -1.4746417250 0.7557793348 + 17 H 2.3769919306 -1.5671795700 -0.9040274300 + 18 H 3.4125240448 0.4664942261 -0.4637624807 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 314.32344200 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000118 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6414 shell pairs + There are 34754 function pairs ( 43735 Cartesian) + Smallest overlap matrix eigenvalue = 1.92E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6032871248 1.21e-04 + 2 -384.6040391107 2.64e-05 + 3 -384.6041078790 1.48e-05 + 4 -384.6041185340 7.56e-06 + 5 -384.6041225613 5.00e-06 + 6 -384.6041242251 1.81e-06 + 7 -384.6041255064 1.20e-06 + 8 -384.6041262703 9.52e-07 + 9 -384.6041269255 7.54e-07 + 10 -384.6041275321 4.05e-07 + 11 -384.6041277045 1.98e-07 + 12 -384.6041277189 6.05e-08 + 13 -384.6041277198 2.24e-08 + 14 -384.6041277199 7.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 434.66s wall 28.00s + = 0.754054055 + SCF energy in the final basis set = -384.6041277199 + Total energy in the final basis set = -384.6041277199 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3823 -19.3467 -19.2403 -10.3194 -10.2713 -10.2698 -10.2603 -1.3157 + -1.1189 -0.9847 -0.8893 -0.8139 -0.7255 -0.6758 -0.6673 -0.6072 + -0.5846 -0.5809 -0.5539 -0.5295 -0.5093 -0.4912 -0.4486 -0.4359 + -0.4238 -0.4116 -0.4007 -0.3980 -0.3866 -0.3520 + -- Virtual -- + 0.0847 0.1126 0.1382 0.1522 0.1562 0.1684 0.1895 0.2039 + 0.2054 0.2101 0.2151 0.2233 0.2527 0.2644 0.2804 0.2982 + 0.3153 0.3217 0.3370 0.3501 0.3806 0.3892 0.4126 0.4368 + 0.4393 0.4518 0.4590 0.4674 0.4882 0.4975 0.5043 0.5097 + 0.5217 0.5259 0.5324 0.5384 0.5466 0.5559 0.5595 0.5738 + 0.5880 0.6059 0.6255 0.6351 0.6455 0.6553 0.6690 0.6927 + 0.7079 0.7211 0.7362 0.7586 0.7884 0.8482 0.8712 0.8886 + 0.9032 0.9163 0.9248 0.9452 0.9706 0.9800 1.0524 1.0771 + 1.0867 1.1169 1.1568 1.1972 1.2140 1.2236 1.2494 1.2542 + 1.2758 1.2938 1.2989 1.3250 1.3807 1.3840 1.4782 1.4908 + 1.5469 1.5554 1.5638 1.6028 1.6344 1.6476 1.6527 1.6561 + 1.6735 1.6917 1.6963 1.7009 1.7246 1.7518 1.8006 1.8121 + 1.8475 1.8580 1.8713 1.8998 1.9099 1.9308 1.9609 1.9774 + 1.9910 2.0261 2.0399 2.0549 2.0679 2.1152 2.1475 2.1527 + 2.1708 2.1726 2.1877 2.2238 2.2751 2.3066 2.3205 2.3360 + 2.3741 2.3921 2.3958 2.4144 2.4318 2.4570 2.4871 2.5151 + 2.5274 2.5456 2.5719 2.5742 2.5860 2.6040 2.6282 2.6574 + 2.6750 2.6858 2.7072 2.7324 2.7469 2.7580 2.7664 2.7772 + 2.7830 2.7933 2.8161 2.8441 2.8558 2.8768 2.8997 2.9102 + 2.9602 3.0024 3.0151 3.0317 3.0733 3.1105 3.1503 3.1583 + 3.1809 3.2014 3.2366 3.2410 3.2615 3.3118 3.3231 3.3409 + 3.3511 3.3931 3.4029 3.4311 3.4575 3.4799 3.5343 3.5450 + 3.5741 3.5853 3.6069 3.6335 3.6761 3.6946 3.7619 3.7800 + 3.8235 3.8371 3.9208 3.9566 3.9813 3.9990 4.0364 4.0577 + 4.1171 4.1699 4.2211 4.2645 4.2759 4.3892 4.4074 4.4890 + 4.5349 4.6161 4.6358 4.6690 4.6965 4.7105 4.7514 4.7802 + 4.7923 4.8094 4.8290 4.8683 4.9688 4.9793 5.1297 5.1688 + 5.1729 5.3548 5.3568 5.4438 5.5674 5.5742 5.5899 5.8436 + 5.8812 6.0147 6.0473 6.1520 6.2070 6.2228 6.3614 6.3893 + 6.3988 6.4236 6.4421 6.4744 6.5531 6.7850 6.8225 6.8798 + 7.0619 7.0680 7.2374 7.2432 7.3443 8.4791 22.4594 22.5267 + 22.5862 22.6119 43.3621 43.7874 43.8754 + + Beta MOs + -- Occupied -- +-19.3750 -19.3283 -19.2403 -10.3194 -10.2713 -10.2698 -10.2600 -1.2874 + -1.1189 -0.9405 -0.8890 -0.8133 -0.7249 -0.6751 -0.6515 -0.5809 + -0.5717 -0.5578 -0.5297 -0.5261 -0.5039 -0.4871 -0.4458 -0.4334 + -0.4227 -0.4028 -0.3950 -0.3793 -0.3521 + -- Virtual -- + -0.0540 0.0870 0.1127 0.1396 0.1526 0.1575 0.1785 0.1941 + 0.2043 0.2069 0.2116 0.2152 0.2236 0.2533 0.2680 0.2811 + 0.2989 0.3167 0.3217 0.3380 0.3518 0.3812 0.3902 0.4129 + 0.4372 0.4438 0.4539 0.4602 0.4681 0.4905 0.5019 0.5058 + 0.5122 0.5226 0.5270 0.5335 0.5411 0.5476 0.5568 0.5610 + 0.5746 0.5889 0.6071 0.6289 0.6402 0.6480 0.6564 0.6698 + 0.6935 0.7151 0.7216 0.7371 0.7597 0.7903 0.8491 0.8762 + 0.8902 0.9039 0.9182 0.9257 0.9472 0.9710 0.9808 1.0531 + 1.0775 1.0876 1.1186 1.1584 1.1989 1.2150 1.2253 1.2507 + 1.2562 1.2766 1.2962 1.2999 1.3407 1.3822 1.3936 1.4785 + 1.5046 1.5480 1.5641 1.5792 1.6057 1.6356 1.6482 1.6556 + 1.6566 1.6745 1.6936 1.6972 1.7032 1.7255 1.7522 1.8060 + 1.8124 1.8489 1.8602 1.8743 1.9030 1.9161 1.9310 1.9621 + 1.9781 1.9911 2.0265 2.0408 2.0573 2.0710 2.1243 2.1540 + 2.1610 2.1763 2.1791 2.2007 2.2289 2.2769 2.3101 2.3222 + 2.3364 2.3791 2.3927 2.3971 2.4147 2.4347 2.4582 2.4876 + 2.5162 2.5297 2.5459 2.5732 2.5759 2.6084 2.6141 2.6352 + 2.6591 2.6761 2.6876 2.7077 2.7424 2.7476 2.7609 2.7672 + 2.7792 2.7915 2.7938 2.8180 2.8452 2.8708 2.8838 2.9033 + 2.9280 2.9614 3.0106 3.0227 3.0350 3.0866 3.1125 3.1545 + 3.1597 3.1815 3.2051 3.2370 3.2419 3.2617 3.3121 3.3238 + 3.3412 3.3514 3.3932 3.4032 3.4314 3.4577 3.4803 3.5349 + 3.5454 3.5743 3.5856 3.6071 3.6339 3.6766 3.6951 3.7674 + 3.7818 3.8238 3.8374 3.9213 3.9568 3.9815 3.9992 4.0365 + 4.0581 4.1172 4.1703 4.2213 4.2657 4.2902 4.3895 4.4078 + 4.4894 4.5354 4.6164 4.6361 4.6695 4.7070 4.7282 4.7516 + 4.7807 4.8136 4.8211 4.8303 4.9021 4.9692 4.9900 5.1302 + 5.2178 5.2246 5.3567 5.3792 5.4438 5.5675 5.5974 5.6157 + 5.8436 5.8812 6.0147 6.0683 6.1967 6.2229 6.2769 6.3984 + 6.4115 6.4296 6.4625 6.4651 6.5206 6.5531 6.7850 6.8380 + 6.8798 7.0676 7.0982 7.2425 7.2491 7.3589 8.4949 22.4597 + 22.5270 22.5863 22.6120 43.3762 43.8007 43.8756 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.177631 0.248718 + 2 O -0.166189 0.738252 + 3 H 0.350771 -0.007517 + 4 H 0.106830 -0.007550 + 5 C -0.347760 0.024343 + 6 C -0.136587 0.000227 + 7 C -0.254699 -0.000384 + 8 C 0.022026 -0.000047 + 9 O -0.475909 0.000047 + 10 H 0.104691 -0.000560 + 11 H 0.113874 0.000342 + 12 H 0.070720 0.000850 + 13 H 0.103946 0.003115 + 14 H 0.110784 0.000147 + 15 H 0.088212 0.000011 + 16 H 0.086332 0.000001 + 17 H 0.094027 -0.000002 + 18 H 0.306563 0.000004 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5701 Y -0.0125 Z 0.5151 + Tot 1.6525 + Quadrupole Moments (Debye-Ang) + XX -43.8006 XY 2.8507 YY -44.2254 + XZ -12.4308 YZ -2.3634 ZZ -42.2980 + Octopole Moments (Debye-Ang^2) + XXX -33.2787 XXY 1.1619 XYY 1.5282 + YYY -0.2143 XXZ 3.4703 XYZ 3.1893 + YYZ 1.8895 XZZ -7.8855 YZZ -2.0795 + ZZZ 6.5302 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1130.8214 XXXY 55.0048 XXYY -235.3631 + XYYY -7.5504 YYYY -326.2060 XXXZ -141.2566 + XXYZ -23.9732 XYYZ -7.8373 YYYZ -6.1138 + XXZZ -188.5358 XYZZ 3.2329 YYZZ -69.1488 + XZZZ -21.1366 YZZZ -12.1668 ZZZZ -123.3574 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0091119 -0.0008447 -0.0035772 -0.0030970 0.0032690 0.0012859 + 2 -0.0048628 0.0112490 0.0018350 -0.0049060 0.0033458 0.0030688 + 3 0.0047295 -0.0085143 0.0035744 0.0000768 0.0000501 0.0000629 + 7 8 9 10 11 12 + 1 -0.0009851 0.0001544 -0.0001872 -0.0029789 -0.0013160 -0.0001870 + 2 -0.0020301 -0.0000103 0.0000831 -0.0035803 -0.0018692 -0.0016080 + 3 -0.0014376 0.0009448 0.0000126 0.0008216 -0.0007747 0.0011825 + 13 14 15 16 17 18 + 1 -0.0019801 0.0010311 -0.0002062 0.0001004 0.0002344 0.0001723 + 2 -0.0012752 0.0004916 0.0000150 0.0001772 0.0000068 -0.0001306 + 3 -0.0006294 0.0001971 0.0002335 -0.0003868 -0.0001280 -0.0000150 + Max gradient component = 1.125E-02 + RMS gradient = 2.958E-03 + Gradient time: CPU 97.29 s wall 6.12 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.602895 |G| = 0.011334 G.D1 = -0.011334 + IRC --- Point 2 E = -384.604128 |G| = 0.021734 G.D1 = -0.005078 + IRC --- Angle(G1/G2) = 76.49 Deg. Curvature = 0.0417 + IRC --- Minimum along SD direction = 0.271752 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.185706 + IRC --- chosen bisector length : B_len = 0.092853 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4830573374 -1.2365246381 0.4282777377 + 2 O -2.9021271146 -0.6072453201 -0.6018199398 + 3 H -3.0371493848 -0.9709333070 1.1633440548 + 4 H -1.7545616407 0.9363220504 -0.3255189739 + 5 C -0.9710426345 1.5947499250 -0.0149343123 + 6 C 0.2306374122 0.8010985568 0.4817011748 + 7 C 0.8318477348 -0.0936630497 -0.5890877065 + 8 C 2.0486884790 -0.8743264178 -0.1206733871 + 9 O 3.1205883394 -0.0449571885 0.2924960022 + 10 H -0.7202482892 2.2079551318 -0.8932560032 + 11 H -1.3745205459 2.2568523289 0.7571402963 + 12 H -0.0651373470 0.1842826612 1.3301042355 + 13 H 1.0082807924 1.4823350260 0.8570266300 + 14 H 0.0757322493 -0.8124904784 -0.9386133478 + 15 H 1.1052112346 0.5053179549 -1.4667758376 + 16 H 1.7910271645 -1.4751816097 0.7566051728 + 17 H 2.3774604170 -1.5670616817 -0.9034681221 + 18 H 3.4126957182 0.4660260680 -0.4638796301 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 315.83046692 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000118 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6418 shell pairs + There are 34780 function pairs ( 43771 Cartesian) + Smallest overlap matrix eigenvalue = 1.90E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6004683368 2.34e-04 + 2 -384.6023228892 4.59e-05 + 3 -384.6024116519 3.78e-05 + 4 -384.6024476450 1.10e-05 + 5 -384.6024531609 7.48e-06 + 6 -384.6024556680 1.97e-06 + 7 -384.6024563638 8.45e-07 + 8 -384.6024564963 3.56e-07 + 9 -384.6024565207 2.54e-07 + 10 -384.6024565428 1.96e-07 + 11 -384.6024565693 1.49e-07 + 12 -384.6024565945 6.33e-08 + 13 -384.6024565985 2.19e-08 + 14 -384.6024565987 8.65e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 435.24s wall 27.00s + = 0.753837810 + SCF energy in the final basis set = -384.6024565987 + Total energy in the final basis set = -384.6024565987 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3832 -19.3388 -19.2401 -10.3196 -10.2717 -10.2698 -10.2593 -1.3464 + -1.1186 -0.9822 -0.8898 -0.8136 -0.7258 -0.6794 -0.6746 -0.6200 + -0.5938 -0.5810 -0.5541 -0.5297 -0.5087 -0.4912 -0.4482 -0.4350 + -0.4237 -0.4084 -0.3975 -0.3922 -0.3806 -0.3522 + -- Virtual -- + 0.0887 0.1126 0.1393 0.1526 0.1573 0.1820 0.1983 0.2035 + 0.2080 0.2144 0.2171 0.2242 0.2541 0.2702 0.2816 0.2988 + 0.3178 0.3217 0.3373 0.3520 0.3801 0.3901 0.4124 0.4381 + 0.4411 0.4533 0.4607 0.4677 0.4893 0.5000 0.5045 0.5098 + 0.5230 0.5245 0.5330 0.5408 0.5458 0.5560 0.5592 0.5737 + 0.5874 0.6058 0.6261 0.6361 0.6463 0.6554 0.6702 0.6928 + 0.7111 0.7221 0.7379 0.7606 0.7890 0.8477 0.8746 0.8877 + 0.9038 0.9170 0.9240 0.9473 0.9713 0.9800 1.0521 1.0771 + 1.0867 1.1157 1.1581 1.1977 1.2142 1.2255 1.2510 1.2645 + 1.2768 1.2963 1.2997 1.3351 1.3827 1.3898 1.4786 1.4921 + 1.5467 1.5606 1.5655 1.6067 1.6385 1.6456 1.6530 1.6573 + 1.6717 1.6899 1.6970 1.7002 1.7244 1.7519 1.8019 1.8120 + 1.8486 1.8625 1.8863 1.9051 1.9299 1.9316 1.9611 1.9782 + 1.9923 2.0280 2.0396 2.0562 2.0727 2.1207 2.1538 2.1620 + 2.1775 2.1851 2.2019 2.2242 2.2760 2.3097 2.3216 2.3359 + 2.3888 2.3927 2.4009 2.4159 2.4332 2.4600 2.4883 2.5159 + 2.5278 2.5475 2.5742 2.5748 2.5911 2.6205 2.6276 2.6570 + 2.6733 2.6918 2.7075 2.7470 2.7562 2.7633 2.7735 2.7820 + 2.7909 2.7968 2.8179 2.8425 2.8714 2.8942 2.9053 2.9416 + 2.9613 3.0061 3.0218 3.0379 3.0753 3.1120 3.1526 3.1590 + 3.1838 3.2056 3.2355 3.2430 3.2627 3.3129 3.3265 3.3428 + 3.3535 3.3930 3.4034 3.4338 3.4560 3.4791 3.5367 3.5448 + 3.5715 3.5904 3.6098 3.6351 3.6782 3.6967 3.7739 3.7966 + 3.8255 3.8376 3.9213 3.9558 3.9792 4.0014 4.0372 4.0577 + 4.1155 4.1707 4.2197 4.2703 4.3391 4.3890 4.4109 4.4747 + 4.5488 4.6213 4.6392 4.6738 4.6986 4.7156 4.7490 4.7572 + 4.7806 4.8110 4.8325 4.8925 4.9713 5.0014 5.1313 5.1605 + 5.1772 5.3571 5.3689 5.4440 5.5672 5.6321 5.6749 5.8418 + 5.8797 6.0137 6.1434 6.2258 6.2554 6.3037 6.3965 6.3982 + 6.4161 6.4423 6.4580 6.5174 6.5530 6.7855 6.8538 6.8795 + 7.0681 7.1451 7.2423 7.3420 7.4202 8.6415 22.4604 22.5255 + 22.5829 22.6157 43.4232 43.7910 43.8758 + + Beta MOs + -- Occupied -- +-19.3754 -19.3207 -19.2401 -10.3196 -10.2717 -10.2698 -10.2589 -1.3182 + -1.1186 -0.9403 -0.8895 -0.8131 -0.7252 -0.6749 -0.6607 -0.5811 + -0.5789 -0.5608 -0.5349 -0.5295 -0.5050 -0.4883 -0.4453 -0.4333 + -0.4231 -0.4032 -0.3943 -0.3713 -0.3523 + -- Virtual -- + -0.0438 0.0905 0.1127 0.1400 0.1529 0.1576 0.1838 0.2007 + 0.2038 0.2086 0.2146 0.2222 0.2313 0.2546 0.2740 0.2832 + 0.2994 0.3195 0.3217 0.3384 0.3546 0.3807 0.3912 0.4126 + 0.4387 0.4452 0.4559 0.4612 0.4683 0.4906 0.5032 0.5065 + 0.5145 0.5238 0.5253 0.5347 0.5437 0.5468 0.5569 0.5608 + 0.5748 0.5883 0.6069 0.6289 0.6419 0.6488 0.6564 0.6710 + 0.6936 0.7179 0.7226 0.7391 0.7619 0.7907 0.8486 0.8790 + 0.8895 0.9046 0.9188 0.9250 0.9494 0.9718 0.9808 1.0527 + 1.0775 1.0877 1.1176 1.1597 1.1994 1.2154 1.2272 1.2529 + 1.2661 1.2774 1.2986 1.3005 1.3498 1.3833 1.4031 1.4789 + 1.5047 1.5475 1.5646 1.5839 1.6099 1.6392 1.6466 1.6563 + 1.6581 1.6729 1.6926 1.6979 1.7018 1.7250 1.7522 1.8074 + 1.8123 1.8495 1.8638 1.8918 1.9057 1.9312 1.9376 1.9625 + 1.9788 1.9926 2.0285 2.0403 2.0588 2.0757 2.1287 2.1559 + 2.1645 2.1855 2.1935 2.2191 2.2332 2.2776 2.3124 2.3239 + 2.3364 2.3923 2.3936 2.4033 2.4164 2.4366 2.4608 2.4890 + 2.5169 2.5301 2.5478 2.5752 2.5761 2.6140 2.6256 2.6392 + 2.6587 2.6746 2.6933 2.7081 2.7475 2.7576 2.7654 2.7782 + 2.7866 2.7969 2.7987 2.8210 2.8440 2.8831 2.8967 2.9181 + 2.9606 2.9620 3.0118 3.0268 3.0468 3.0863 3.1139 3.1560 + 3.1618 3.1844 3.2103 3.2360 3.2443 3.2630 3.3132 3.3272 + 3.3432 3.3538 3.3932 3.4036 3.4341 3.4561 3.4795 3.5373 + 3.5452 3.5717 3.5908 3.6100 3.6355 3.6786 3.6972 3.7747 + 3.8041 3.8257 3.8379 3.9218 3.9560 3.9794 4.0016 4.0374 + 4.0580 4.1156 4.1711 4.2199 4.2705 4.3531 4.3893 4.4115 + 4.4751 4.5492 4.6217 4.6395 4.6742 4.7108 4.7317 4.7498 + 4.7769 4.7820 4.8252 4.8337 4.9240 4.9718 5.0122 5.1318 + 5.2068 5.2271 5.3572 5.3954 5.4440 5.5672 5.6559 5.7013 + 5.8418 5.8797 6.0137 6.1675 6.2784 6.3010 6.3216 6.3981 + 6.4403 6.4523 6.4862 6.4936 6.5503 6.5546 6.7855 6.8681 + 6.8796 7.0681 7.1793 7.2423 7.3496 7.4374 8.6587 22.4607 + 22.5258 22.5830 22.6157 43.4369 43.8045 43.8761 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.154137 0.269723 + 2 O -0.180670 0.719267 + 3 H 0.344575 -0.007675 + 4 H 0.109118 -0.006553 + 5 C -0.347241 0.021810 + 6 C -0.138584 -0.000157 + 7 C -0.254571 -0.000312 + 8 C 0.022277 -0.000041 + 9 O -0.475798 0.000043 + 10 H 0.102476 -0.000610 + 11 H 0.112994 0.000368 + 12 H 0.071714 0.001023 + 13 H 0.102863 0.002959 + 14 H 0.108901 0.000139 + 15 H 0.089265 0.000017 + 16 H 0.085476 -0.000001 + 17 H 0.094976 -0.000003 + 18 H 0.306364 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5761 Y -0.1129 Z 0.5549 + Tot 1.6748 + Quadrupole Moments (Debye-Ang) + XX -43.8090 XY 3.0323 YY -44.1133 + XZ -12.5801 YZ -2.3811 ZZ -42.3365 + Octopole Moments (Debye-Ang^2) + XXX -33.3027 XXY 0.4153 XYY 1.0006 + YYY -0.9645 XXZ 3.6780 XYZ 3.2654 + YYZ 1.8714 XZZ -7.6790 YZZ -2.1884 + ZZZ 6.3195 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1128.8096 XXXY 57.6816 XXYY -232.9304 + XYYY -5.3851 YYYY -322.3755 XXXZ -141.5938 + XXYZ -24.1237 XYYZ -7.7743 YYYZ -6.2485 + XXZZ -188.8398 XYZZ 3.5713 YYZZ -68.4268 + XZZZ -20.3150 YZZZ -12.2299 ZZZZ -122.1177 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0181608 0.0149713 0.0085067 0.0074710 -0.0102753 -0.0038284 + 2 0.0235578 -0.0102966 -0.0042816 0.0034969 -0.0122605 -0.0078237 + 3 -0.0162419 0.0274963 -0.0113420 0.0040718 0.0001565 -0.0000136 + 7 8 9 10 11 12 + 1 0.0026376 -0.0001280 -0.0001897 -0.0011056 -0.0019881 0.0008597 + 2 0.0045006 -0.0002173 0.0005247 0.0010680 0.0003204 0.0020498 + 3 0.0030050 -0.0023846 0.0003339 -0.0051133 0.0008495 -0.0026342 + 13 14 15 16 17 18 + 1 0.0034006 -0.0021198 -0.0000899 -0.0001708 0.0001652 0.0000443 + 2 0.0026498 -0.0022404 -0.0005451 -0.0005468 0.0003032 -0.0002594 + 3 0.0014593 -0.0009462 -0.0003401 0.0009451 0.0007261 -0.0000280 + Max gradient component = 2.750E-02 + RMS gradient = 7.443E-03 + Gradient time: CPU 98.28 s wall 6.18 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.604128 G.B = -0.013454 + IRC --- bisector search: b = 0.092853 E = -384.602457 G.B = 0.051753 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.985971084444038E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4735200998 -1.2540615492 0.4371464006 + 2 O -2.9162954910 -0.6091123181 -0.6196405795 + 3 H -3.0430234699 -0.9681143575 1.1721417073 + 4 H -1.7606491651 0.9363460259 -0.3298338223 + 5 C -0.9629632159 1.6046737879 -0.0153768956 + 6 C 0.2334009329 0.8075391884 0.4816641572 + 7 C 0.8304670547 -0.0964532248 -0.5914193948 + 8 C 2.0489736175 -0.8743619216 -0.1191253123 + 9 O 3.1209961159 -0.0456023737 0.2921563097 + 10 H -0.7163340859 2.2099252682 -0.8880135000 + 11 H -1.3707264767 2.2584210838 0.7567670586 + 12 H -0.0656076722 0.1832655172 1.3321585411 + 13 H 1.0062305574 1.4805157224 0.8558351852 + 14 H 0.0771706615 -0.8105701352 -0.9377055051 + 15 H 1.1053685106 0.5056627567 -1.4663469340 + 16 H 1.7911845782 -1.4747571975 0.7559559680 + 17 H 2.3770921322 -1.5671543556 -0.9039078032 + 18 H 3.4125607629 0.4663940947 -0.4637875371 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 314.63982280 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000118 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6415 shell pairs + There are 34761 function pairs ( 43745 Cartesian) + Smallest overlap matrix eigenvalue = 1.92E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6030288931 1.87e-04 + 2 -384.6041843328 3.63e-05 + 3 -384.6042388928 3.07e-05 + 4 -384.6042623449 9.52e-06 + 5 -384.6042662197 6.13e-06 + 6 -384.6042680022 1.65e-06 + 7 -384.6042685078 7.35e-07 + 8 -384.6042686112 3.12e-07 + 9 -384.6042686279 2.04e-07 + 10 -384.6042686413 1.56e-07 + 11 -384.6042686552 1.26e-07 + 12 -384.6042686735 6.54e-08 + 13 -384.6042686787 2.51e-08 + 14 -384.6042686791 1.02e-08 + 15 -384.6042686792 3.88e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 454.76s wall 28.00s + = 0.754005863 + SCF energy in the final basis set = -384.6042686792 + Total energy in the final basis set = -384.6042686792 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3825 -19.3451 -19.2403 -10.3195 -10.2714 -10.2698 -10.2601 -1.3221 + -1.1188 -0.9841 -0.8894 -0.8138 -0.7255 -0.6758 -0.6697 -0.6098 + -0.5865 -0.5810 -0.5539 -0.5295 -0.5092 -0.4912 -0.4485 -0.4357 + -0.4237 -0.4108 -0.3991 -0.3978 -0.3855 -0.3521 + -- Virtual -- + 0.0856 0.1126 0.1387 0.1523 0.1568 0.1729 0.1908 0.2039 + 0.2058 0.2102 0.2149 0.2233 0.2530 0.2655 0.2806 0.2983 + 0.3158 0.3217 0.3370 0.3504 0.3805 0.3894 0.4125 0.4372 + 0.4396 0.4521 0.4594 0.4674 0.4885 0.4980 0.5042 0.5097 + 0.5221 0.5255 0.5325 0.5389 0.5464 0.5560 0.5593 0.5737 + 0.5879 0.6059 0.6257 0.6353 0.6457 0.6553 0.6692 0.6927 + 0.7086 0.7213 0.7365 0.7590 0.7886 0.8481 0.8719 0.8884 + 0.9033 0.9164 0.9246 0.9457 0.9707 0.9800 1.0524 1.0771 + 1.0867 1.1166 1.1571 1.1973 1.2142 1.2240 1.2498 1.2560 + 1.2760 1.2943 1.2990 1.3271 1.3813 1.3850 1.4783 1.4910 + 1.5469 1.5565 1.5640 1.6036 1.6354 1.6473 1.6528 1.6563 + 1.6731 1.6914 1.6964 1.7007 1.7245 1.7518 1.8009 1.8121 + 1.8480 1.8592 1.8745 1.9018 1.9137 1.9308 1.9610 1.9776 + 1.9913 2.0265 2.0399 2.0552 2.0690 2.1165 2.1506 2.1548 + 2.1717 2.1751 2.1897 2.2240 2.2752 2.3073 2.3209 2.3360 + 2.3776 2.3921 2.3964 2.4147 2.4322 2.4575 2.4874 2.5154 + 2.5275 2.5460 2.5724 2.5744 2.5871 2.6076 2.6281 2.6573 + 2.6746 2.6871 2.7073 2.7406 2.7471 2.7579 2.7667 2.7775 + 2.7844 2.7940 2.8163 2.8436 2.8609 2.8803 2.9004 2.9152 + 2.9605 3.0034 3.0164 3.0326 3.0738 3.1109 3.1509 3.1584 + 3.1815 3.2023 3.2364 3.2415 3.2617 3.3120 3.3238 3.3413 + 3.3516 3.3930 3.4030 3.4317 3.4572 3.4798 3.5349 3.5450 + 3.5736 3.5863 3.6075 3.6338 3.6766 3.6949 3.7666 3.7812 + 3.8239 3.8372 3.9209 3.9565 3.9809 3.9995 4.0365 4.0577 + 4.1168 4.1702 4.2208 4.2664 4.2904 4.3894 4.4083 4.4862 + 4.5378 4.6171 4.6361 4.6700 4.6964 4.7113 4.7511 4.7797 + 4.7846 4.8096 4.8297 4.8725 4.9693 4.9819 5.1301 5.1675 + 5.1736 5.3567 5.3577 5.4438 5.5674 5.5864 5.6072 5.8432 + 5.8809 6.0145 6.0685 6.1749 6.2208 6.2305 6.3698 6.3944 + 6.3991 6.4264 6.4467 6.4832 6.5530 6.7851 6.8288 6.8798 + 7.0676 7.0791 7.2426 7.2607 7.3602 8.5163 22.4596 22.5263 + 22.5855 22.6127 43.3746 43.7893 43.8755 + + Beta MOs + -- Occupied -- +-19.3751 -19.3267 -19.2403 -10.3195 -10.2714 -10.2698 -10.2597 -1.2937 + -1.1188 -0.9403 -0.8891 -0.8132 -0.7249 -0.6750 -0.6536 -0.5810 + -0.5731 -0.5584 -0.5299 -0.5276 -0.5042 -0.4874 -0.4457 -0.4334 + -0.4228 -0.4029 -0.3948 -0.3777 -0.3521 + -- Virtual -- + -0.0519 0.0878 0.1127 0.1398 0.1527 0.1576 0.1808 0.1965 + 0.2042 0.2078 0.2129 0.2152 0.2238 0.2535 0.2692 0.2814 + 0.2990 0.3172 0.3217 0.3381 0.3522 0.3811 0.3904 0.4128 + 0.4376 0.4441 0.4544 0.4603 0.4681 0.4906 0.5024 0.5059 + 0.5125 0.5229 0.5265 0.5336 0.5416 0.5475 0.5569 0.5608 + 0.5746 0.5888 0.6071 0.6289 0.6406 0.6482 0.6564 0.6700 + 0.6935 0.7157 0.7218 0.7375 0.7601 0.7904 0.8490 0.8768 + 0.8900 0.9040 0.9184 0.9256 0.9477 0.9712 0.9808 1.0530 + 1.0775 1.0876 1.1183 1.1587 1.1990 1.2152 1.2257 1.2514 + 1.2578 1.2768 1.2967 1.3000 1.3426 1.3825 1.3954 1.4786 + 1.5045 1.5479 1.5642 1.5801 1.6066 1.6365 1.6480 1.6557 + 1.6569 1.6742 1.6934 1.6974 1.7029 1.7254 1.7522 1.8064 + 1.8124 1.8492 1.8612 1.8781 1.9038 1.9209 1.9311 1.9621 + 1.9783 1.9915 2.0269 2.0407 2.0577 2.0720 2.1253 2.1546 + 2.1625 2.1781 2.1826 2.2039 2.2295 2.2770 2.3106 2.3227 + 2.3364 2.3827 2.3928 2.3976 2.4150 2.4353 2.4586 2.4880 + 2.5164 2.5297 2.5463 2.5737 2.5760 2.6107 2.6158 2.6358 + 2.6590 2.6758 2.6888 2.7078 2.7473 2.7506 2.7605 2.7679 + 2.7793 2.7927 2.7943 2.8184 2.8448 2.8770 2.8854 2.9042 + 2.9341 2.9616 3.0109 3.0237 3.0371 3.0866 3.1128 3.1550 + 3.1600 3.1822 3.2063 3.2368 3.2424 3.2619 3.3123 3.3245 + 3.3416 3.3518 3.3932 3.4033 3.4319 3.4573 3.4801 3.5355 + 3.5454 3.5738 3.5867 3.6077 3.6342 3.6770 3.6955 3.7710 + 3.7844 3.8242 3.8375 3.9214 3.9566 3.9811 3.9997 4.0367 + 4.0581 4.1169 4.1706 4.2210 4.2669 4.3052 4.3896 4.4087 + 4.4865 4.5383 4.6175 4.6365 4.6705 4.7076 4.7283 4.7513 + 4.7805 4.8056 4.8217 4.8309 4.9064 4.9697 4.9921 5.1306 + 5.2158 5.2250 5.3568 5.3825 5.4438 5.5674 5.6097 5.6331 + 5.8433 5.8809 6.0145 6.0901 6.2199 6.2437 6.2777 6.3984 + 6.4193 6.4343 6.4662 6.4719 6.5268 6.5532 6.7851 6.8440 + 6.8798 7.0678 7.1146 7.2427 7.2711 7.3753 8.5323 22.4599 + 22.5266 22.5855 22.6127 43.3886 43.8026 43.8758 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.172747 0.253399 + 2 O -0.169286 0.734035 + 3 H 0.349599 -0.007559 + 4 H 0.107349 -0.007322 + 5 C -0.347657 0.023759 + 6 C -0.136987 0.000160 + 7 C -0.254669 -0.000375 + 8 C 0.022079 -0.000045 + 9 O -0.475886 0.000046 + 10 H 0.104205 -0.000571 + 11 H 0.113670 0.000348 + 12 H 0.070914 0.000882 + 13 H 0.103710 0.003080 + 14 H 0.110380 0.000147 + 15 H 0.088432 0.000012 + 16 H 0.086145 0.000001 + 17 H 0.094228 -0.000002 + 18 H 0.306520 0.000004 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5717 Y -0.0343 Z 0.5242 + Tot 1.6571 + Quadrupole Moments (Debye-Ang) + XX -43.8028 XY 2.8901 YY -44.2019 + XZ -12.4647 YZ -2.3682 ZZ -42.3057 + Octopole Moments (Debye-Ang^2) + XXX -33.2799 XXY 1.0017 XYY 1.4149 + YYY -0.3771 XXZ 3.5217 XYZ 3.2090 + YYZ 1.8869 XZZ -7.8433 YZZ -2.1035 + ZZZ 6.4868 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1130.4168 XXXY 55.5763 XXYY -234.8400 + XYYY -7.0838 YYYY -325.3843 XXXZ -141.3526 + XXYZ -24.0165 XYYZ -7.8275 YYYZ -6.1460 + XXZZ -188.5938 XYZZ 3.3073 YYZZ -68.9924 + XZZZ -20.9648 YZZZ -12.1829 ZZZZ -123.0850 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0036647 0.0022349 -0.0010749 -0.0009641 0.0005008 0.0001578 + 2 0.0006527 0.0072138 0.0005178 -0.0032191 0.0001000 0.0007291 + 3 0.0009841 -0.0017227 0.0005548 0.0008762 0.0001721 0.0000154 + 7 8 9 10 11 12 + 1 -0.0001895 0.0000936 -0.0001877 -0.0025726 -0.0014644 0.0000328 + 2 -0.0006235 -0.0000532 0.0001780 -0.0025633 -0.0014053 -0.0008351 + 3 -0.0004893 0.0002320 0.0000811 -0.0004909 -0.0004278 0.0003852 + 13 14 15 16 17 18 + 1 -0.0007978 0.0003421 -0.0001823 0.0000419 0.0002198 0.0001450 + 2 -0.0004139 -0.0001048 -0.0001055 0.0000211 0.0000697 -0.0001582 + 3 -0.0001661 -0.0000522 0.0001119 -0.0001005 0.0000542 -0.0000176 + Max gradient component = 7.214E-03 + RMS gradient = 1.427E-03 + Gradient time: CPU 98.16 s wall 6.17 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 11 E= -384.604269 |G|= 0.010487 S_lin= 1.1948 S_tot= 1.3336 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.5012574371 -1.2590014697 0.4296980308 + 2 O -2.9332108041 -0.6637121556 -0.6066018512 + 3 H -3.0348876307 -0.9720331323 1.1679426040 + 4 H -1.7533518606 0.9607107455 -0.3364657459 + 5 C -0.9667536097 1.6039171677 -0.0166796174 + 6 C 0.2322068071 0.8020208909 0.4815476956 + 7 C 0.8319012750 -0.0917337779 -0.5877162861 + 8 C 2.0482652205 -0.8739589144 -0.1208810418 + 9 O 3.1224165168 -0.0469498016 0.2915421842 + 10 H -0.6968626992 2.2293267895 -0.8842978944 + 11 H -1.3596423291 2.2690573796 0.7600048188 + 12 H -0.0658558979 0.1895865390 1.3292427094 + 13 H 1.0122693065 1.4836488310 0.8570919969 + 14 H 0.0745810234 -0.8097770496 -0.9373103656 + 15 H 1.1067483516 0.5064609821 -1.4671940041 + 16 H 1.7908678158 -1.4749169685 0.7567168655 + 17 H 2.3754281556 -1.5676817989 -0.9043179104 + 18 H 3.4114630436 0.4675917550 -0.4636541441 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 314.96592725 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000119 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6404 shell pairs + There are 34648 function pairs ( 43572 Cartesian) + Smallest overlap matrix eigenvalue = 1.92E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6005357252 2.44e-04 + 2 -384.6027948276 4.87e-05 + 3 -384.6029255503 4.07e-05 + 4 -384.6029704641 1.27e-05 + 5 -384.6029799648 8.25e-06 + 6 -384.6029841033 2.53e-06 + 7 -384.6029860333 1.44e-06 + 8 -384.6029869205 1.03e-06 + 9 -384.6029875082 8.55e-07 + 10 -384.6029880846 5.51e-07 + 11 -384.6029884091 2.39e-07 + 12 -384.6029884426 8.57e-08 + 13 -384.6029884448 2.90e-08 + 14 -384.6029884449 9.40e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 444.31s wall 28.00s + = 0.753822811 + SCF energy in the final basis set = -384.6029884449 + Total energy in the final basis set = -384.6029884449 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3837 -19.3373 -19.2404 -10.3199 -10.2721 -10.2703 -10.2605 -1.3510 + -1.1188 -0.9818 -0.8902 -0.8138 -0.7262 -0.6805 -0.6751 -0.6209 + -0.5948 -0.5811 -0.5551 -0.5300 -0.5094 -0.4919 -0.4488 -0.4349 + -0.4238 -0.4077 -0.3974 -0.3904 -0.3820 -0.3525 + -- Virtual -- + 0.0889 0.1123 0.1388 0.1524 0.1571 0.1823 0.1985 0.2026 + 0.2076 0.2142 0.2191 0.2251 0.2536 0.2680 0.2808 0.2980 + 0.3168 0.3215 0.3356 0.3499 0.3789 0.3895 0.4121 0.4380 + 0.4410 0.4535 0.4610 0.4673 0.4889 0.5001 0.5043 0.5097 + 0.5225 0.5237 0.5323 0.5402 0.5452 0.5554 0.5585 0.5724 + 0.5854 0.6055 0.6265 0.6350 0.6444 0.6538 0.6704 0.6916 + 0.7072 0.7206 0.7369 0.7573 0.7857 0.8468 0.8669 0.8869 + 0.9017 0.9158 0.9229 0.9441 0.9715 0.9791 1.0515 1.0772 + 1.0848 1.1178 1.1552 1.1968 1.2135 1.2230 1.2500 1.2657 + 1.2759 1.2952 1.3002 1.3352 1.3821 1.3876 1.4771 1.4839 + 1.5467 1.5630 1.5677 1.6049 1.6391 1.6442 1.6488 1.6568 + 1.6698 1.6850 1.6967 1.7000 1.7227 1.7513 1.7988 1.8113 + 1.8474 1.8624 1.8868 1.9040 1.9293 1.9326 1.9581 1.9767 + 1.9906 2.0269 2.0371 2.0547 2.0721 2.1179 2.1490 2.1565 + 2.1715 2.1872 2.2048 2.2216 2.2744 2.3072 2.3201 2.3349 + 2.3884 2.3926 2.4007 2.4163 2.4344 2.4563 2.4851 2.5123 + 2.5265 2.5451 2.5728 2.5742 2.5844 2.6192 2.6262 2.6542 + 2.6721 2.6940 2.7068 2.7475 2.7525 2.7634 2.7752 2.7817 + 2.7913 2.7968 2.8179 2.8401 2.8698 2.8944 2.8997 2.9432 + 2.9613 3.0035 3.0270 3.0306 3.0723 3.1129 3.1509 3.1590 + 3.1844 3.2004 3.2347 3.2410 3.2632 3.3116 3.3250 3.3422 + 3.3537 3.3918 3.4038 3.4339 3.4550 3.4748 3.5384 3.5432 + 3.5667 3.5915 3.6099 3.6342 3.6755 3.6953 3.7719 3.7993 + 3.8250 3.8363 3.9196 3.9553 3.9782 4.0020 4.0354 4.0569 + 4.1149 4.1693 4.2182 4.2704 4.3464 4.3891 4.4110 4.4657 + 4.5515 4.6171 4.6392 4.6739 4.6964 4.7202 4.7466 4.7541 + 4.7798 4.8106 4.8325 4.8969 4.9712 5.0067 5.1300 5.1570 + 5.1787 5.3566 5.3697 5.4436 5.5668 5.6390 5.6890 5.8415 + 5.8793 6.0134 6.1546 6.2222 6.2695 6.3161 6.3933 6.3979 + 6.4106 6.4457 6.4552 6.5185 6.5525 6.7854 6.8593 6.8788 + 7.0679 7.1572 7.2422 7.3566 7.4302 8.6614 22.4577 22.5213 + 22.5812 22.6166 43.4147 43.7846 43.8755 + + Beta MOs + -- Occupied -- +-19.3758 -19.3194 -19.2404 -10.3199 -10.2721 -10.2703 -10.2603 -1.3227 + -1.1188 -0.9402 -0.8900 -0.8134 -0.7257 -0.6751 -0.6618 -0.5811 + -0.5791 -0.5615 -0.5355 -0.5298 -0.5060 -0.4896 -0.4467 -0.4338 + -0.4235 -0.4039 -0.3949 -0.3696 -0.3526 + -- Virtual -- + -0.0418 0.0906 0.1124 0.1394 0.1527 0.1574 0.1837 0.2003 + 0.2029 0.2080 0.2144 0.2222 0.2341 0.2542 0.2727 0.2820 + 0.2987 0.3185 0.3215 0.3368 0.3521 0.3794 0.3905 0.4122 + 0.4385 0.4449 0.4561 0.4615 0.4678 0.4901 0.5029 0.5061 + 0.5146 0.5233 0.5244 0.5340 0.5429 0.5461 0.5564 0.5600 + 0.5734 0.5863 0.6066 0.6291 0.6412 0.6468 0.6546 0.6711 + 0.6925 0.7135 0.7211 0.7384 0.7590 0.7875 0.8480 0.8721 + 0.8882 0.9022 0.9176 0.9238 0.9459 0.9719 0.9798 1.0521 + 1.0775 1.0856 1.1195 1.1568 1.1984 1.2147 1.2248 1.2520 + 1.2673 1.2765 1.2976 1.3010 1.3484 1.3832 1.4021 1.4780 + 1.4966 1.5472 1.5641 1.5898 1.6077 1.6399 1.6450 1.6526 + 1.6572 1.6709 1.6870 1.6974 1.7015 1.7233 1.7516 1.8052 + 1.8115 1.8481 1.8636 1.8926 1.9045 1.9298 1.9389 1.9600 + 1.9773 1.9908 2.0274 2.0379 2.0569 2.0745 2.1287 2.1528 + 2.1585 2.1759 2.1960 2.2143 2.2378 2.2755 2.3103 2.3221 + 2.3352 2.3908 2.3937 2.4035 2.4176 2.4362 2.4571 2.4857 + 2.5130 2.5289 2.5455 2.5742 2.5754 2.6099 2.6248 2.6359 + 2.6557 2.6736 2.6955 2.7073 2.7478 2.7535 2.7651 2.7777 + 2.7883 2.7954 2.8001 2.8209 2.8415 2.8852 2.8977 2.9128 + 2.9599 2.9627 3.0096 3.0292 3.0420 3.0827 3.1148 3.1555 + 3.1611 3.1849 3.2034 3.2349 3.2421 3.2634 3.3118 3.3255 + 3.3426 3.3539 3.3919 3.4040 3.4341 3.4551 3.4751 3.5388 + 3.5436 3.5668 3.5918 3.6100 3.6345 3.6758 3.6957 3.7725 + 3.8073 3.8253 3.8365 3.9199 3.9555 3.9784 4.0021 4.0355 + 4.0571 4.1149 4.1696 4.2183 4.2706 4.3604 4.3893 4.4115 + 4.4659 4.5520 4.6179 4.6395 4.6749 4.7070 4.7360 4.7488 + 4.7734 4.7810 4.8259 4.8335 4.9272 4.9719 5.0180 5.1304 + 5.2028 5.2285 5.3567 5.3967 5.4436 5.5668 5.6629 5.7156 + 5.8415 5.8793 6.0134 6.1808 6.2749 6.3149 6.3350 6.3980 + 6.4346 6.4524 6.4898 6.4941 6.5444 6.5529 6.7854 6.8734 + 6.8790 7.0679 7.1914 7.2422 7.3636 7.4478 8.6788 22.4579 + 22.5215 22.5812 22.6166 43.4285 43.7980 43.8757 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.148837 0.275156 + 2 O -0.183334 0.719285 + 3 H 0.343286 -0.007768 + 4 H 0.107402 -0.005367 + 5 C -0.346478 0.015701 + 6 C -0.139897 -0.000169 + 7 C -0.254466 -0.000316 + 8 C 0.022631 -0.000022 + 9 O -0.475698 0.000032 + 10 H 0.102422 -0.000511 + 11 H 0.112935 0.000399 + 12 H 0.072283 0.001063 + 13 H 0.102631 0.002359 + 14 H 0.109085 0.000137 + 15 H 0.089247 0.000023 + 16 H 0.085424 -0.000004 + 17 H 0.095045 -0.000003 + 18 H 0.306318 0.000004 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5245 Y -0.0467 Z 0.5920 + Tot 1.6360 + Quadrupole Moments (Debye-Ang) + XX -44.1100 XY 2.8976 YY -44.1489 + XZ -12.6671 YZ -2.4072 ZZ -42.3444 + Octopole Moments (Debye-Ang^2) + XXX -31.9229 XXY 1.3133 XYY 1.4535 + YYY 0.1553 XXZ 4.0351 XYZ 3.3609 + YYZ 1.9480 XZZ -7.4346 YZZ -1.8634 + ZZZ 6.5198 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1141.8368 XXXY 52.0942 XXYY -235.8982 + XYYY -9.6187 YYYY -328.0530 XXXZ -142.6982 + XXYZ -24.5812 XYYZ -8.0213 YYYZ -6.4845 + XXZZ -190.4481 XYZZ 2.1013 YYZZ -69.5998 + XZZZ -20.9110 YZZZ -12.5932 ZZZZ -122.2259 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0235288 0.0168721 0.0104758 0.0105209 -0.0148576 -0.0037299 + 2 0.0274467 -0.0146228 -0.0059973 0.0066293 -0.0159262 -0.0103909 + 3 -0.0195548 0.0332520 -0.0139095 0.0051224 -0.0009808 0.0004721 + 7 8 9 10 11 12 + 1 0.0022820 -0.0003594 -0.0000009 0.0001579 -0.0014637 0.0012206 + 2 0.0049483 0.0003113 0.0004459 0.0026943 0.0012994 0.0030769 + 3 0.0044608 -0.0024348 0.0004015 -0.0058018 0.0013461 -0.0036952 + 13 14 15 16 17 18 + 1 0.0043368 -0.0023222 0.0002325 -0.0001941 0.0003216 0.0000361 + 2 0.0033874 -0.0022602 -0.0002224 -0.0006281 0.0000242 -0.0002158 + 3 0.0017694 -0.0009332 -0.0010448 0.0010594 0.0005017 -0.0000306 + Max gradient component = 3.325E-02 + RMS gradient = 9.216E-03 + Gradient time: CPU 97.99 s wall 6.16 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.604269 |G| = 0.010487 G.D1 = -0.010487 + IRC --- Point 2 E = -384.602988 |G| = 0.067722 G.D1 = 0.028580 + IRC --- Angle(G1/G2) = 114.96 Deg. Curvature = 0.2604 + IRC --- Minimum along SD direction = 0.040267 + IRC --- SD step rejected. Backing up to the estimated minimum. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4809660510 -1.2553876464 0.4351469225 + 2 O -2.9208363233 -0.6237693750 -0.6161403972 + 3 H -3.0408394440 -0.9691663332 1.1710144787 + 4 H -1.7586902397 0.9428866146 -0.3316141295 + 5 C -0.9639807284 1.6044706769 -0.0157266048 + 6 C 0.2330803757 0.8060578287 0.4816328937 + 7 C 0.8308520641 -0.0951863125 -0.5904253135 + 8 C 2.0487834518 -0.8742537363 -0.1195966292 + 9 O 3.1213774155 -0.0459640841 0.2919914507 + 10 H -0.7111070883 2.2151335108 -0.8870160640 + 11 H -1.3677509920 2.2612763449 0.7576362194 + 12 H -0.0656743072 0.1849623643 1.3313758005 + 13 H 1.0078516298 1.4813567899 0.8561725701 + 14 H 0.0764754859 -0.8103572353 -0.9375994319 + 15 H 1.1057389221 0.5058770364 -1.4665743258 + 16 H 1.7910995449 -1.4748000873 0.7561602272 + 17 H 2.3766454459 -1.5672959451 -0.9040178945 + 18 H 3.4122660856 0.4667156007 -0.4637517284 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 314.72241006 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000118 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6412 shell pairs + There are 34748 function pairs ( 43728 Cartesian) + Smallest overlap matrix eigenvalue = 1.92E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6031798242 1.81e-04 + 2 -384.6043874198 3.63e-05 + 3 -384.6044570193 3.13e-05 + 4 -384.6044832786 1.00e-05 + 5 -384.6044888011 6.33e-06 + 6 -384.6044913309 1.91e-06 + 7 -384.6044924241 1.08e-06 + 8 -384.6044929039 7.64e-07 + 9 -384.6044931961 6.42e-07 + 10 -384.6044935081 4.44e-07 + 11 -384.6044937319 2.23e-07 + 12 -384.6044937692 8.15e-08 + 13 -384.6044937721 2.83e-08 + 14 -384.6044937723 9.76e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 444.20s wall 28.00s + = 0.753953488 + SCF energy in the final basis set = -384.6044937723 + Total energy in the final basis set = -384.6044937723 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3829 -19.3430 -19.2403 -10.3196 -10.2716 -10.2699 -10.2602 -1.3297 + -1.1188 -0.9834 -0.8896 -0.8138 -0.7257 -0.6761 -0.6722 -0.6126 + -0.5888 -0.5810 -0.5542 -0.5296 -0.5092 -0.4913 -0.4485 -0.4354 + -0.4237 -0.4099 -0.3981 -0.3966 -0.3849 -0.3522 + -- Virtual -- + 0.0866 0.1125 0.1389 0.1523 0.1570 0.1773 0.1931 0.2036 + 0.2065 0.2106 0.2148 0.2234 0.2531 0.2660 0.2806 0.2983 + 0.3160 0.3216 0.3366 0.3502 0.3801 0.3894 0.4124 0.4376 + 0.4399 0.4525 0.4598 0.4674 0.4887 0.4986 0.5042 0.5096 + 0.5224 0.5249 0.5324 0.5392 0.5461 0.5559 0.5590 0.5734 + 0.5872 0.6058 0.6260 0.6351 0.6453 0.6549 0.6695 0.6924 + 0.7082 0.7212 0.7365 0.7585 0.7879 0.8478 0.8706 0.8880 + 0.9029 0.9162 0.9242 0.9453 0.9709 0.9798 1.0521 1.0771 + 1.0862 1.1169 1.1565 1.1972 1.2141 1.2239 1.2499 1.2584 + 1.2760 1.2946 1.2993 1.3293 1.3815 1.3855 1.4780 1.4888 + 1.5469 1.5591 1.5641 1.6040 1.6364 1.6466 1.6517 1.6564 + 1.6723 1.6897 1.6965 1.7004 1.7239 1.7517 1.8006 1.8119 + 1.8480 1.8602 1.8779 1.9028 1.9186 1.9306 1.9601 1.9774 + 1.9911 2.0266 2.0392 2.0552 2.0700 2.1169 2.1510 2.1558 + 2.1721 2.1786 2.1920 2.2228 2.2749 2.3072 2.3209 2.3356 + 2.3816 2.3919 2.3968 2.4151 2.4330 2.4571 2.4867 2.5146 + 2.5273 2.5458 2.5726 2.5744 2.5861 2.6108 2.6277 2.6566 + 2.6739 2.6889 2.7071 2.7467 2.7498 2.7569 2.7675 2.7776 + 2.7857 2.7944 2.8165 2.8425 2.8639 2.8855 2.9002 2.9201 + 2.9607 3.0036 3.0187 3.0320 3.0731 3.1115 3.1511 3.1586 + 3.1823 3.2018 3.2359 3.2414 3.2621 3.3119 3.3242 3.3415 + 3.3521 3.3927 3.4033 3.4323 3.4566 3.4785 3.5361 3.5445 + 3.5718 3.5878 3.6081 3.6340 3.6765 3.6947 3.7703 3.7837 + 3.8242 3.8370 3.9206 3.9562 3.9802 4.0002 4.0361 4.0576 + 4.1163 4.1701 4.2201 4.2677 4.3072 4.3896 4.4092 4.4810 + 4.5415 4.6174 4.6366 4.6710 4.6959 4.7136 4.7503 4.7746 + 4.7804 4.8099 4.8303 4.8778 4.9698 4.9863 5.1301 5.1648 + 5.1748 5.3567 5.3606 5.4438 5.5672 5.6004 5.6284 5.8428 + 5.8805 6.0142 6.0927 6.2013 6.2224 6.2529 6.3780 6.3963 + 6.3995 6.4298 6.4504 6.4920 6.5529 6.7852 6.8362 6.8795 + 7.0678 7.0991 7.2426 7.2875 7.3784 8.5584 22.4591 22.5249 + 22.5844 22.6136 43.3846 43.7891 43.8755 + + Beta MOs + -- Occupied -- +-19.3754 -19.3248 -19.2403 -10.3196 -10.2716 -10.2699 -10.2598 -1.3013 + -1.1188 -0.9402 -0.8893 -0.8133 -0.7251 -0.6750 -0.6559 -0.5810 + -0.5746 -0.5592 -0.5307 -0.5288 -0.5047 -0.4880 -0.4459 -0.4335 + -0.4230 -0.4032 -0.3949 -0.3756 -0.3523 + -- Virtual -- + -0.0493 0.0886 0.1126 0.1398 0.1527 0.1576 0.1823 0.1986 + 0.2039 0.2083 0.2148 0.2164 0.2242 0.2537 0.2698 0.2815 + 0.2990 0.3175 0.3217 0.3377 0.3521 0.3806 0.3904 0.4127 + 0.4379 0.4443 0.4549 0.4605 0.4680 0.4905 0.5026 0.5059 + 0.5129 0.5232 0.5258 0.5337 0.5420 0.5471 0.5568 0.5605 + 0.5742 0.5881 0.6070 0.6290 0.6407 0.6478 0.6559 0.6703 + 0.6932 0.7151 0.7216 0.7377 0.7598 0.7897 0.8488 0.8757 + 0.8895 0.9035 0.9181 0.9251 0.9472 0.9714 0.9805 1.0527 + 1.0775 1.0871 1.1186 1.1581 1.1988 1.2152 1.2256 1.2516 + 1.2601 1.2767 1.2969 1.3002 1.3443 1.3827 1.3968 1.4785 + 1.5021 1.5477 1.5642 1.5827 1.6068 1.6374 1.6473 1.6549 + 1.6569 1.6733 1.6918 1.6973 1.7024 1.7247 1.7520 1.8063 + 1.8122 1.8490 1.8620 1.8822 1.9040 1.9261 1.9308 1.9614 + 1.9780 1.9913 2.0271 2.0400 2.0576 2.0729 2.1262 2.1548 + 2.1613 2.1782 2.1863 2.2077 2.2295 2.2765 2.3104 2.3228 + 2.3360 2.3867 2.3926 2.3980 2.4155 2.4357 2.4580 2.4873 + 2.5155 2.5296 2.5461 2.5739 2.5758 2.6111 2.6179 2.6356 + 2.6582 2.6751 2.6906 2.7077 2.7475 2.7565 2.7603 2.7701 + 2.7791 2.7937 2.7948 2.8187 2.8437 2.8807 2.8896 2.9055 + 2.9391 2.9617 3.0105 3.0260 3.0374 3.0852 3.1135 3.1553 + 3.1604 3.1829 3.2055 3.2362 3.2424 3.2623 3.3122 3.3249 + 3.3419 3.3523 3.3929 3.4035 3.4326 3.4568 3.4789 3.5366 + 3.5449 3.5720 3.5881 3.6083 3.6343 3.6769 3.6952 3.7729 + 3.7889 3.8245 3.8373 3.9210 3.9564 3.9804 4.0004 4.0363 + 4.0579 4.1164 4.1704 4.2203 4.2680 4.3219 4.3898 4.4096 + 4.4814 4.5420 4.6179 4.6369 4.6717 4.7074 4.7299 4.7506 + 4.7800 4.7967 4.8227 4.8315 4.9114 4.9703 4.9964 5.1306 + 5.2125 5.2257 5.3568 5.3860 5.4438 5.5673 5.6239 5.6545 + 5.8428 5.8805 6.0142 6.1153 6.2467 6.2675 6.2780 6.3983 + 6.4258 6.4381 6.4710 6.4790 6.5300 6.5530 6.7852 6.8512 + 6.8795 7.0678 7.1342 7.2426 7.2971 7.3941 8.5748 22.4593 + 22.5251 22.5844 22.6136 43.3987 43.8024 43.8758 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.166336 0.259666 + 2 O -0.173022 0.729980 + 3 H 0.348088 -0.007628 + 4 H 0.107240 -0.006709 + 5 C -0.347262 0.021216 + 6 C -0.137730 0.000046 + 7 C -0.254597 -0.000376 + 8 C 0.022233 -0.000034 + 9 O -0.475837 0.000042 + 10 H 0.103677 -0.000552 + 11 H 0.113420 0.000367 + 12 H 0.071225 0.000945 + 13 H 0.103395 0.002858 + 14 H 0.110022 0.000161 + 15 H 0.088640 0.000015 + 16 H 0.085939 -0.000001 + 17 H 0.094440 -0.000002 + 18 H 0.306465 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5610 Y -0.0401 Z 0.5431 + Tot 1.6533 + Quadrupole Moments (Debye-Ang) + XX -43.8800 XY 2.8980 YY -44.1879 + XZ -12.5210 YZ -2.3791 ZZ -42.3152 + Octopole Moments (Debye-Ang^2) + XXX -32.9370 XXY 1.0704 XYY 1.4214 + YYY -0.2400 XXZ 3.6634 XYZ 3.2493 + YYZ 1.9028 XZZ -7.7387 YZZ -2.0412 + ZZZ 6.4981 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1133.4222 XXXY 54.6887 XXYY -235.1106 + XYYY -7.7501 YYYY -326.0879 XXXZ -141.7209 + XXYZ -24.1667 XYYZ -7.8791 YYYZ -6.2411 + XXZZ -189.0749 XYZZ 2.9915 YYZZ -69.1507 + XZZZ -20.9582 YZZZ -12.2978 ZZZZ -122.8495 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0031966 0.0057115 0.0020192 0.0019611 -0.0034080 -0.0009264 + 2 0.0073424 0.0017364 -0.0011370 -0.0006569 -0.0040710 -0.0022726 + 3 -0.0036536 0.0066370 -0.0031766 0.0019322 0.0000086 0.0000977 + 7 8 9 10 11 12 + 1 0.0004929 -0.0000277 -0.0001388 -0.0018656 -0.0014766 0.0003450 + 2 0.0008746 0.0000445 0.0002518 -0.0011608 -0.0006940 0.0002059 + 3 0.0008324 -0.0004842 0.0001658 -0.0019572 0.0000387 -0.0006838 + 13 14 15 16 17 18 + 1 0.0006117 -0.0003704 -0.0000718 -0.0000221 0.0002467 0.0001161 + 2 0.0006344 -0.0006901 -0.0001366 -0.0001542 0.0000579 -0.0001745 + 3 0.0003719 -0.0002976 -0.0001973 0.0002117 0.0001745 -0.0000201 + Max gradient component = 7.342E-03 + RMS gradient = 2.067E-03 + Gradient time: CPU 98.00 s wall 6.16 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.040267 + IRC --- Point 1 E = -384.604269 |G| = 0.010487 G.D1 = -0.010487 + IRC --- Point 2 E = -384.604494 |G| = 0.015190 G.D1 = -0.000612 + IRC --- Angle(G1/G2) = 87.69 Deg. Curvature = 0.2453 + IRC --- Minimum along SD direction = 0.042761 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.055787 + IRC --- chosen bisector length : B_len = 0.027894 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4750010488 -1.2598743913 0.4387092627 + 2 O -2.9225718277 -0.6176587104 -0.6225455559 + 3 H -3.0433476873 -0.9678428503 1.1738060941 + 4 H -1.7610451539 0.9400770714 -0.3320791554 + 5 C -0.9610816592 1.6074275744 -0.0155577765 + 6 C 0.2338904180 0.8083924987 0.4815799803 + 7 C 0.8303138570 -0.0964332228 -0.5915061906 + 8 C 2.0488979573 -0.8743390615 -0.1190213763 + 9 O 3.1212840878 -0.0459598688 0.2919575983 + 10 H -0.7124120731 2.2133435771 -0.8861420470 + 11 H -1.3682030461 2.2603354895 0.7571744908 + 12 H -0.0658829494 0.1839695358 1.3322467653 + 13 H 1.0066120640 1.4804913241 0.8557430430 + 14 H 0.0770828844 -0.8099796415 -0.9374437352 + 15 H 1.1056040752 0.5058656820 -1.4663222174 + 16 H 1.7911575847 -1.4746705018 0.7559095842 + 17 H 2.3766957850 -1.5672657580 -0.9040852134 + 18 H 3.4123319794 0.4666772653 -0.4637555070 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 314.36128281 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000118 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6412 shell pairs + There are 34748 function pairs ( 43728 Cartesian) + Smallest overlap matrix eigenvalue = 1.92E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6042478708 7.71e-05 + 2 -384.6044496733 1.50e-05 + 3 -384.6044593980 1.32e-05 + 4 -384.6044637471 4.02e-06 + 5 -384.6044645086 2.59e-06 + 6 -384.6044648524 7.39e-07 + 7 -384.6044649517 3.04e-07 + 8 -384.6044649670 1.08e-07 + 9 -384.6044649685 6.39e-08 + 10 -384.6044649693 4.19e-08 + 11 -384.6044649700 3.46e-08 + 12 -384.6044649710 2.42e-08 + 13 -384.6044649718 1.17e-08 + 14 -384.6044649719 4.24e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 414.42s wall 26.00s + = 0.754025114 + SCF energy in the final basis set = -384.6044649719 + Total energy in the final basis set = -384.6044649719 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3825 -19.3457 -19.2403 -10.3195 -10.2714 -10.2699 -10.2604 -1.3196 + -1.1189 -0.9844 -0.8894 -0.8139 -0.7256 -0.6758 -0.6688 -0.6086 + -0.5858 -0.5810 -0.5540 -0.5296 -0.5093 -0.4913 -0.4486 -0.4357 + -0.4238 -0.4111 -0.3997 -0.3979 -0.3864 -0.3521 + -- Virtual -- + 0.0853 0.1126 0.1384 0.1523 0.1566 0.1712 0.1902 0.2038 + 0.2056 0.2100 0.2149 0.2233 0.2527 0.2645 0.2804 0.2982 + 0.3154 0.3216 0.3367 0.3500 0.3804 0.3892 0.4125 0.4370 + 0.4395 0.4520 0.4592 0.4674 0.4883 0.4978 0.5042 0.5097 + 0.5219 0.5255 0.5324 0.5386 0.5464 0.5559 0.5593 0.5736 + 0.5876 0.6058 0.6257 0.6350 0.6453 0.6550 0.6691 0.6925 + 0.7077 0.7210 0.7362 0.7584 0.7880 0.8481 0.8704 0.8884 + 0.9030 0.9161 0.9246 0.9450 0.9706 0.9799 1.0523 1.0771 + 1.0864 1.1171 1.1565 1.1972 1.2140 1.2236 1.2495 1.2553 + 1.2758 1.2940 1.2990 1.3262 1.3808 1.3842 1.4781 1.4896 + 1.5469 1.5568 1.5638 1.6030 1.6349 1.6473 1.6522 1.6561 + 1.6730 1.6909 1.6963 1.7007 1.7242 1.7517 1.8004 1.8120 + 1.8477 1.8587 1.8732 1.9009 1.9120 1.9306 1.9604 1.9773 + 1.9909 2.0262 2.0395 2.0549 2.0685 2.1154 2.1484 2.1535 + 2.1710 2.1744 2.1883 2.2232 2.2749 2.3066 2.3207 2.3358 + 2.3761 2.3920 2.3959 2.4146 2.4322 2.4567 2.4867 2.5149 + 2.5274 2.5455 2.5720 2.5743 2.5855 2.6059 2.6279 2.6571 + 2.6745 2.6868 2.7072 2.7371 2.7471 2.7576 2.7665 2.7772 + 2.7835 2.7935 2.8162 2.8433 2.8581 2.8794 2.8996 2.9118 + 2.9603 3.0026 3.0161 3.0314 3.0728 3.1108 3.1505 3.1584 + 3.1813 3.2011 3.2363 3.2410 3.2617 3.3117 3.3232 3.3411 + 3.3514 3.3928 3.4031 3.4315 3.4572 3.4793 3.5349 3.5447 + 3.5732 3.5861 3.6073 3.6336 3.6762 3.6945 3.7650 3.7804 + 3.8237 3.8370 3.9207 3.9565 3.9809 3.9995 4.0363 4.0577 + 4.1168 4.1699 4.2208 4.2659 4.2847 4.3894 4.4079 4.4866 + 4.5366 4.6164 4.6359 4.6695 4.6960 4.7117 4.7511 4.7799 + 4.7875 4.8095 4.8294 4.8707 4.9691 4.9809 5.1298 5.1676 + 5.1735 5.3562 5.3569 5.4437 5.5673 5.5816 5.6005 5.8433 + 5.8809 6.0145 6.0610 6.1661 6.2175 6.2248 6.3661 6.3900 + 6.3988 6.4251 6.4448 6.4787 6.5530 6.7850 6.8264 6.8797 + 7.0674 7.0726 7.2425 7.2522 7.3539 8.5019 22.4590 22.5259 + 22.5855 22.6125 43.3669 43.7877 43.8754 + + Beta MOs + -- Occupied -- +-19.3752 -19.3273 -19.2403 -10.3195 -10.2714 -10.2699 -10.2600 -1.2913 + -1.1189 -0.9404 -0.8891 -0.8133 -0.7250 -0.6750 -0.6528 -0.5810 + -0.5724 -0.5582 -0.5298 -0.5269 -0.5042 -0.4874 -0.4459 -0.4335 + -0.4229 -0.4030 -0.3949 -0.3783 -0.3522 + -- Virtual -- + -0.0527 0.0875 0.1127 0.1397 0.1526 0.1576 0.1800 0.1955 + 0.2042 0.2074 0.2122 0.2152 0.2237 0.2533 0.2682 0.2811 + 0.2989 0.3168 0.3217 0.3378 0.3517 0.3810 0.3902 0.4128 + 0.4374 0.4440 0.4542 0.4603 0.4680 0.4905 0.5021 0.5058 + 0.5123 0.5228 0.5266 0.5335 0.5413 0.5474 0.5568 0.5608 + 0.5744 0.5886 0.6071 0.6289 0.6403 0.6478 0.6561 0.6699 + 0.6933 0.7148 0.7215 0.7372 0.7595 0.7899 0.8490 0.8756 + 0.8899 0.9036 0.9181 0.9255 0.9470 0.9711 0.9806 1.0529 + 1.0775 1.0873 1.1188 1.1581 1.1988 1.2150 1.2253 1.2509 + 1.2572 1.2766 1.2963 1.3000 1.3416 1.3824 1.3942 1.4785 + 1.5033 1.5479 1.5641 1.5806 1.6058 1.6361 1.6479 1.6551 + 1.6566 1.6741 1.6928 1.6972 1.7029 1.7251 1.7521 1.8060 + 1.8123 1.8490 1.8608 1.8766 1.9033 1.9189 1.9309 1.9616 + 1.9780 1.9911 2.0266 2.0404 2.0573 2.0715 2.1248 2.1542 + 2.1605 2.1766 2.1812 2.2024 2.2286 2.2766 2.3100 2.3224 + 2.3362 2.3812 2.3927 2.3971 2.4149 2.4350 2.4578 2.4873 + 2.5159 2.5296 2.5459 2.5734 2.5759 2.6095 2.6146 2.6351 + 2.6587 2.6757 2.6885 2.7076 2.7466 2.7481 2.7602 2.7675 + 2.7789 2.7920 2.7939 2.8182 2.8445 2.8744 2.8851 2.9035 + 2.9300 2.9615 3.0104 3.0241 3.0349 3.0857 3.1128 3.1547 + 3.1599 3.1820 3.2047 3.2367 3.2419 3.2619 3.3120 3.3239 + 3.3415 3.3516 3.3930 3.4033 3.4318 3.4573 3.4796 3.5355 + 3.5450 3.5734 3.5865 3.6074 3.6340 3.6766 3.6950 3.7698 + 3.7830 3.8240 3.8374 3.9211 3.9567 3.9811 3.9996 4.0365 + 4.0581 4.1169 4.1702 4.2210 4.2666 4.2994 4.3896 4.4083 + 4.4870 4.5372 4.6168 4.6363 4.6702 4.7070 4.7287 4.7514 + 4.7805 4.8087 4.8215 4.8306 4.9045 4.9695 4.9913 5.1303 + 5.2162 5.2250 5.3567 5.3811 5.4437 5.5674 5.6049 5.6264 + 5.8433 5.8809 6.0145 6.0825 6.2110 6.2357 6.2767 6.3984 + 6.4158 6.4311 6.4646 6.4693 6.5220 6.5531 6.7851 6.8417 + 6.8797 7.0677 7.1081 7.2427 7.2628 7.3688 8.5179 22.4593 + 22.5262 22.5855 22.6125 43.3810 43.8010 43.8757 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.174284 0.252096 + 2 O -0.168136 0.736117 + 3 H 0.350029 -0.007545 + 4 H 0.106742 -0.007202 + 5 C -0.347594 0.022890 + 6 C -0.136920 0.000185 + 7 C -0.254681 -0.000391 + 8 C 0.022112 -0.000041 + 9 O -0.475884 0.000044 + 10 H 0.104400 -0.000548 + 11 H 0.113764 0.000353 + 12 H 0.070904 0.000880 + 13 H 0.103726 0.002993 + 14 H 0.110561 0.000153 + 15 H 0.088355 0.000013 + 16 H 0.086213 0.000000 + 17 H 0.094171 -0.000002 + 18 H 0.306523 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5648 Y -0.0155 Z 0.5249 + Tot 1.6505 + Quadrupole Moments (Debye-Ang) + XX -43.8422 XY 2.8517 YY -44.2205 + XZ -12.4610 YZ -2.3689 ZZ -42.3019 + Octopole Moments (Debye-Ang^2) + XXX -33.0990 XXY 1.2048 XYY 1.5352 + YYY -0.1372 XXZ 3.5406 XYZ 3.2090 + YYZ 1.8953 XZZ -7.8306 YZZ -2.0433 + ZZZ 6.5327 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1132.4186 XXXY 54.4776 XXYY -235.5190 + XYYY -7.9518 YYYY -326.6489 XXXZ -141.4261 + XXYZ -24.0448 XYYZ -7.8601 YYYZ -6.1606 + XXZZ -188.7843 XYZZ 3.0505 YYZZ -69.2421 + XZZZ -21.1212 YZZZ -12.2270 ZZZZ -123.2251 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0055452 0.0008128 -0.0018266 -0.0015981 0.0013701 0.0004933 + 2 -0.0015178 0.0085731 0.0009218 -0.0035819 0.0011913 0.0012630 + 3 0.0028256 -0.0045164 0.0014777 0.0005970 0.0001806 -0.0000054 + 7 8 9 10 11 12 + 1 -0.0004978 0.0000787 -0.0001495 -0.0026169 -0.0013461 -0.0000094 + 2 -0.0010515 0.0000049 0.0001479 -0.0028138 -0.0015225 -0.0010102 + 3 -0.0006785 0.0004757 0.0000640 -0.0000539 -0.0005552 0.0005887 + 13 14 15 16 17 18 + 1 -0.0011232 0.0005636 -0.0001559 0.0000639 0.0002424 0.0001535 + 2 -0.0006061 0.0000968 -0.0000340 0.0000678 0.0000150 -0.0001438 + 3 -0.0002973 0.0000356 0.0000980 -0.0001884 -0.0000372 -0.0000104 + Max gradient component = 8.573E-03 + RMS gradient = 1.865E-03 + Gradient time: CPU 98.46 s wall 6.19 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.604494 G.B = -0.010523 + IRC --- bisector search: b = 0.027894 E = -384.604465 G.B = 0.012303 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.270060424610108E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4782500517 -1.2574305620 0.4367689359 + 2 O -2.9216265374 -0.6209870523 -0.6190568097 + 3 H -3.0419815035 -0.9685637218 1.1722855638 + 4 H -1.7597624850 0.9416073666 -0.3318258662 + 5 C -0.9626607172 1.6058170186 -0.0156497335 + 6 C 0.2334492061 0.8071208563 0.4816088010 + 7 C 0.8306070063 -0.0957540587 -0.5909174611 + 8 C 2.0488355887 -0.8742925868 -0.1193347037 + 9 O 3.1213349213 -0.0459621648 0.2919760369 + 10 H -0.7117012771 2.2143185138 -0.8866181045 + 11 H -1.3679568224 2.2608479523 0.7574259840 + 12 H -0.0657693067 0.1845103072 1.3317723703 + 13 H 1.0072872277 1.4809627239 0.8559769968 + 14 H 0.0767520481 -0.8101853084 -0.9375285397 + 15 H 1.1056775233 0.5058718665 -1.4664595352 + 16 H 1.7911259717 -1.4747410841 0.7560461038 + 17 H 2.3766683664 -1.5672822002 -0.9040485463 + 18 H 3.4122960885 0.4666981457 -0.4637534489 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 314.55707218 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000118 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6412 shell pairs + There are 34748 function pairs ( 43728 Cartesian) + Smallest overlap matrix eigenvalue = 1.92E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6044957681 4.16e-05 + 2 -384.6045551764 8.12e-06 + 3 -384.6045580591 7.12e-06 + 4 -384.6045593334 2.14e-06 + 5 -384.6045595544 1.40e-06 + 6 -384.6045596535 3.98e-07 + 7 -384.6045596820 1.61e-07 + 8 -384.6045596862 5.62e-08 + 9 -384.6045596866 3.42e-08 + 10 -384.6045596869 2.26e-08 + 11 -384.6045596871 1.86e-08 + 12 -384.6045596874 1.28e-08 + 13 -384.6045596876 5.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 378.97s wall 24.00s + = 0.753985658 + SCF energy in the final basis set = -384.6045596876 + Total energy in the final basis set = -384.6045596876 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3828 -19.3442 -19.2403 -10.3195 -10.2715 -10.2699 -10.2603 -1.3251 + -1.1188 -0.9838 -0.8895 -0.8138 -0.7256 -0.6759 -0.6708 -0.6107 + -0.5874 -0.5810 -0.5541 -0.5296 -0.5092 -0.4913 -0.4485 -0.4356 + -0.4237 -0.4104 -0.3985 -0.3975 -0.3856 -0.3521 + -- Virtual -- + 0.0860 0.1125 0.1387 0.1523 0.1569 0.1748 0.1916 0.2037 + 0.2060 0.2102 0.2148 0.2233 0.2530 0.2653 0.2805 0.2982 + 0.3157 0.3216 0.3366 0.3501 0.3802 0.3893 0.4125 0.4374 + 0.4397 0.4523 0.4595 0.4674 0.4885 0.4982 0.5042 0.5096 + 0.5222 0.5252 0.5324 0.5389 0.5463 0.5559 0.5591 0.5735 + 0.5874 0.6058 0.6259 0.6351 0.6453 0.6549 0.6693 0.6924 + 0.7080 0.7211 0.7364 0.7585 0.7879 0.8479 0.8705 0.8882 + 0.9029 0.9162 0.9244 0.9452 0.9708 0.9798 1.0522 1.0771 + 1.0863 1.1170 1.1565 1.1972 1.2141 1.2238 1.2497 1.2569 + 1.2759 1.2943 1.2992 1.3279 1.3812 1.3849 1.4781 1.4892 + 1.5469 1.5581 1.5640 1.6035 1.6357 1.6469 1.6519 1.6563 + 1.6726 1.6902 1.6964 1.7006 1.7240 1.7517 1.8005 1.8120 + 1.8479 1.8596 1.8758 1.9021 1.9155 1.9306 1.9603 1.9773 + 1.9910 2.0264 2.0393 2.0551 2.0694 2.1163 2.1501 2.1548 + 2.1716 2.1766 2.1901 2.2230 2.2749 2.3069 2.3208 2.3357 + 2.3791 2.3920 2.3963 2.4148 2.4326 2.4569 2.4867 2.5147 + 2.5273 2.5457 2.5723 2.5743 2.5858 2.6086 2.6278 2.6568 + 2.6742 2.6879 2.7071 2.7437 2.7474 2.7572 2.7669 2.7774 + 2.7847 2.7940 2.8163 2.8429 2.8615 2.8827 2.8999 2.9159 + 2.9605 3.0032 3.0175 3.0317 3.0730 3.1112 3.1508 3.1585 + 3.1819 3.2015 3.2361 3.2412 3.2619 3.3118 3.3238 3.3414 + 3.3518 3.3928 3.4032 3.4320 3.4569 3.4789 3.5356 3.5446 + 3.5724 3.5871 3.6077 3.6338 3.6764 3.6946 3.7683 3.7818 + 3.8240 3.8370 3.9206 3.9563 3.9805 3.9999 4.0362 4.0576 + 4.1165 4.1700 4.2204 4.2670 4.2971 4.3895 4.4086 4.4836 + 4.5392 4.6170 4.6362 4.6703 4.6958 4.7127 4.7507 4.7786 + 4.7819 4.8097 4.8299 4.8744 4.9695 4.9835 5.1300 5.1661 + 5.1741 5.3567 5.3587 5.4437 5.5673 5.5918 5.6155 5.8430 + 5.8807 6.0143 6.0784 6.1854 6.2215 6.2387 6.3728 6.3935 + 6.3989 6.4275 6.4481 6.4859 6.5529 6.7851 6.8317 6.8796 + 7.0677 7.0868 7.2426 7.2715 7.3672 8.5330 22.4590 22.5254 + 22.5849 22.6131 43.3765 43.7886 43.8755 + + Beta MOs + -- Occupied -- +-19.3753 -19.3259 -19.2403 -10.3195 -10.2715 -10.2699 -10.2599 -1.2967 + -1.1188 -0.9403 -0.8892 -0.8133 -0.7250 -0.6750 -0.6545 -0.5810 + -0.5736 -0.5588 -0.5301 -0.5280 -0.5045 -0.4878 -0.4459 -0.4335 + -0.4230 -0.4031 -0.3949 -0.3768 -0.3522 + -- Virtual -- + -0.0509 0.0881 0.1127 0.1397 0.1527 0.1576 0.1815 0.1974 + 0.2040 0.2080 0.2139 0.2151 0.2239 0.2535 0.2691 0.2813 + 0.2989 0.3172 0.3217 0.3377 0.3519 0.3808 0.3903 0.4127 + 0.4377 0.4442 0.4546 0.4604 0.4680 0.4905 0.5024 0.5059 + 0.5126 0.5230 0.5261 0.5336 0.5417 0.5472 0.5568 0.5606 + 0.5743 0.5883 0.6070 0.6290 0.6405 0.6478 0.6560 0.6701 + 0.6932 0.7150 0.7216 0.7375 0.7596 0.7898 0.8489 0.8756 + 0.8897 0.9035 0.9181 0.9253 0.9471 0.9712 0.9806 1.0528 + 1.0775 1.0872 1.1187 1.1581 1.1988 1.2151 1.2255 1.2514 + 1.2587 1.2767 1.2967 1.3001 1.3431 1.3825 1.3956 1.4785 + 1.5027 1.5478 1.5642 1.5817 1.6064 1.6368 1.6476 1.6550 + 1.6568 1.6737 1.6923 1.6973 1.7027 1.7249 1.7521 1.8062 + 1.8122 1.8490 1.8615 1.8797 1.9037 1.9228 1.9308 1.9615 + 1.9780 1.9912 2.0269 2.0402 2.0574 2.0723 2.1256 2.1546 + 2.1610 2.1775 2.1840 2.2052 2.2290 2.2765 2.3102 2.3226 + 2.3361 2.3842 2.3926 2.3975 2.4152 2.4354 2.4579 2.4873 + 2.5157 2.5296 2.5460 2.5737 2.5758 2.6106 2.6162 2.6354 + 2.6584 2.6754 2.6896 2.7076 2.7475 2.7532 2.7598 2.7685 + 2.7790 2.7929 2.7944 2.8184 2.8441 2.8786 2.8871 2.9043 + 2.9347 2.9616 3.0105 3.0252 3.0362 3.0854 3.1132 3.1551 + 3.1602 3.1825 3.2052 3.2364 3.2422 3.2621 3.3121 3.3244 + 3.3417 3.3520 3.3929 3.4034 3.4322 3.4570 3.4792 3.5361 + 3.5449 3.5726 3.5874 3.6079 3.6342 3.6768 3.6951 3.7719 + 3.7858 3.8242 3.8373 3.9211 3.9565 3.9807 4.0000 4.0364 + 4.0580 4.1166 4.1703 4.2206 4.2674 4.3119 4.3897 4.4090 + 4.4840 4.5398 4.6174 4.6366 4.6710 4.7072 4.7292 4.7510 + 4.7802 4.8021 4.8221 4.8311 4.9082 4.9699 4.9936 5.1304 + 5.2142 5.2254 5.3567 5.3838 5.4437 5.5673 5.6152 5.6415 + 5.8431 5.8807 6.0143 6.1004 6.2306 6.2533 6.2771 6.3984 + 6.4217 6.4347 6.4679 6.4748 6.5263 6.5530 6.7851 6.8468 + 6.8796 7.0678 7.1222 7.2426 7.2816 7.3825 8.5492 22.4593 + 22.5256 22.5849 22.6131 43.3905 43.8020 43.8757 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.169975 0.256261 + 2 O -0.170792 0.732750 + 3 H 0.348997 -0.007593 + 4 H 0.107013 -0.006930 + 5 C -0.347410 0.021960 + 6 C -0.137359 0.000112 + 7 C -0.254633 -0.000385 + 8 C 0.022178 -0.000037 + 9 O -0.475859 0.000043 + 10 H 0.104002 -0.000550 + 11 H 0.113572 0.000361 + 12 H 0.071074 0.000915 + 13 H 0.103544 0.002919 + 14 H 0.110265 0.000158 + 15 H 0.088509 0.000014 + 16 H 0.086063 -0.000000 + 17 H 0.094317 -0.000002 + 18 H 0.306491 0.000004 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.5628 Y -0.0290 Z 0.5349 + Tot 1.6521 + Quadrupole Moments (Debye-Ang) + XX -43.8626 XY 2.8772 YY -44.2029 + XZ -12.4939 YZ -2.3746 ZZ -42.3090 + Octopole Moments (Debye-Ang^2) + XXX -33.0113 XXY 1.1310 XYY 1.4731 + YYY -0.1937 XXZ 3.6083 XYZ 3.2313 + YYZ 1.8995 XZZ -7.7811 YZZ -2.0424 + ZZZ 6.5141 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1132.9658 XXXY 54.5938 XXYY -235.2964 + XYYY -7.8414 YYYY -326.3437 XXXZ -141.5892 + XXYZ -24.1124 XYYZ -7.8709 YYYZ -6.2051 + XXZZ -188.9409 XYZZ 3.0188 YYZZ -69.1921 + XZZZ -21.0332 YZZZ -12.2661 ZZZZ -123.0195 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008507 0.0034256 0.0002586 0.0003150 -0.0012074 -0.0002850 + 2 0.0032229 0.0049331 -0.0001959 -0.0020085 -0.0016580 -0.0006646 + 3 -0.0005795 0.0014074 -0.0010299 0.0013140 0.0001051 0.0000458 + 7 8 9 10 11 12 + 1 0.0000447 0.0000208 -0.0001437 -0.0022084 -0.0014184 0.0001829 + 2 -0.0000015 0.0000266 0.0002046 -0.0019113 -0.0010725 -0.0003493 + 3 0.0001438 -0.0000472 0.0001194 -0.0010975 -0.0002323 -0.0001012 + 13 14 15 16 17 18 + 1 -0.0001737 0.0000537 -0.0001102 0.0000169 0.0002447 0.0001332 + 2 0.0000729 -0.0003332 -0.0000899 -0.0000533 0.0000383 -0.0001606 + 3 0.0000697 -0.0001467 -0.0000627 0.0000297 0.0000780 -0.0000157 + Max gradient component = 4.933E-03 + RMS gradient = 1.177E-03 + Gradient time: CPU 98.65 s wall 6.20 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 12 E= -384.604560 |G|= 0.008649 S_lin= 1.2251 S_tot= 1.3663 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4860573469 -1.2870098635 0.4420874656 + 2 O -2.9530659732 -0.6662623844 -0.6319733000 + 3 H -3.0443550480 -0.9667657178 1.1817380765 + 4 H -1.7626537102 0.9600405658 -0.3438853278 + 5 C -0.9515797126 1.6210335694 -0.0166139159 + 6 C 0.2360648397 0.8132200758 0.4811885400 + 7 C 0.8301968760 -0.0957401625 -0.5922369536 + 8 C 2.0486448372 -0.8745371276 -0.1189011955 + 9 O 3.1226535515 -0.0478401702 0.2908799043 + 10 H -0.6914325643 2.2318605134 -0.8765452998 + 11 H -1.3549392073 2.2706915869 0.7595580333 + 12 H -0.0674474878 0.1877159686 1.3327011624 + 13 H 1.0088818422 1.4802936466 0.8553375798 + 14 H 0.0762587405 -0.8071270559 -0.9361819409 + 15 H 1.1066885386 0.5066966735 -1.4658840221 + 16 H 1.7909705346 -1.4742519021 0.7557733369 + 17 H 2.3744226673 -1.5676338691 -0.9047647269 + 18 H 3.4110738699 0.4681716649 -0.4636093725 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 313.20184918 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000120 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6400 shell pairs + There are 34638 function pairs ( 43561 Cartesian) + Smallest overlap matrix eigenvalue = 1.94E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6044753536 1.23e-04 + 2 -384.6051966951 2.71e-05 + 3 -384.6052558625 1.99e-05 + 4 -384.6052693482 9.20e-06 + 5 -384.6052745110 4.95e-06 + 6 -384.6052769071 2.01e-06 + 7 -384.6052786693 1.43e-06 + 8 -384.6052799245 1.10e-06 + 9 -384.6052810351 8.11e-07 + 10 -384.6052817639 4.00e-07 + 11 -384.6052819258 1.87e-07 + 12 -384.6052819339 6.91e-08 + 13 -384.6052819348 2.66e-08 + 14 -384.6052819349 9.64e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 435.75s wall 28.00s + = 0.754078150 + SCF energy in the final basis set = -384.6052819349 + Total energy in the final basis set = -384.6052819349 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3832 -19.3465 -19.2405 -10.3197 -10.2716 -10.2702 -10.2617 -1.3149 + -1.1191 -0.9838 -0.8896 -0.8142 -0.7257 -0.6758 -0.6667 -0.6056 + -0.5843 -0.5811 -0.5547 -0.5297 -0.5100 -0.4916 -0.4490 -0.4360 + -0.4237 -0.4112 -0.4004 -0.3983 -0.3890 -0.3522 + -- Virtual -- + 0.0837 0.1124 0.1378 0.1519 0.1561 0.1680 0.1890 0.2032 + 0.2050 0.2095 0.2149 0.2232 0.2510 0.2603 0.2795 0.2974 + 0.3139 0.3215 0.3353 0.3485 0.3797 0.3883 0.4123 0.4359 + 0.4385 0.4515 0.4587 0.4670 0.4876 0.4970 0.5039 0.5096 + 0.5210 0.5253 0.5318 0.5373 0.5463 0.5556 0.5589 0.5730 + 0.5864 0.6055 0.6257 0.6336 0.6434 0.6536 0.6685 0.6912 + 0.7038 0.7196 0.7349 0.7549 0.7849 0.8471 0.8625 0.8885 + 0.9012 0.9146 0.9246 0.9422 0.9703 0.9788 1.0521 1.0772 + 1.0852 1.1195 1.1543 1.1969 1.2129 1.2218 1.2476 1.2538 + 1.2747 1.2921 1.2991 1.3243 1.3767 1.3826 1.4768 1.4845 + 1.5472 1.5588 1.5627 1.6001 1.6328 1.6466 1.6499 1.6551 + 1.6726 1.6884 1.6955 1.7012 1.7228 1.7512 1.7961 1.8115 + 1.8466 1.8569 1.8694 1.8978 1.9086 1.9294 1.9577 1.9753 + 1.9889 2.0247 2.0373 2.0537 2.0669 2.1099 2.1369 2.1525 + 2.1687 2.1720 2.1840 2.2198 2.2737 2.3036 2.3197 2.3351 + 2.3725 2.3911 2.3942 2.4142 2.4323 2.4527 2.4829 2.5121 + 2.5269 2.5429 2.5697 2.5740 2.5800 2.5978 2.6275 2.6554 + 2.6736 2.6850 2.7066 2.7283 2.7472 2.7563 2.7657 2.7753 + 2.7813 2.7916 2.8159 2.8407 2.8488 2.8791 2.8924 2.9047 + 2.9599 2.9993 3.0154 3.0283 3.0688 3.1111 3.1476 3.1588 + 3.1807 3.1968 3.2356 3.2387 3.2610 3.3101 3.3207 3.3405 + 3.3509 3.3920 3.4031 3.4309 3.4569 3.4768 3.5351 3.5432 + 3.5707 3.5849 3.6057 3.6325 3.6739 3.6922 3.7570 3.7773 + 3.8224 3.8362 3.9196 3.9568 3.9810 3.9989 4.0354 4.0571 + 4.1168 4.1680 4.2206 4.2640 4.2739 4.3894 4.4061 4.4875 + 4.5305 4.6130 4.6343 4.6676 4.6949 4.7135 4.7511 4.7797 + 4.7928 4.8083 4.8279 4.8663 4.9682 4.9779 5.1279 5.1655 + 5.1743 5.3517 5.3562 5.4431 5.5671 5.5717 5.5883 5.8436 + 5.8806 6.0143 6.0339 6.1506 6.2040 6.2181 6.3576 6.3714 + 6.3986 6.4218 6.4408 6.4673 6.5525 6.7847 6.8203 6.8791 + 7.0597 7.0677 7.2334 7.2429 7.3415 8.4766 22.4559 22.5243 + 22.5853 22.6112 43.3424 43.7822 43.8750 + + Beta MOs + -- Occupied -- +-19.3758 -19.3281 -19.2405 -10.3197 -10.2716 -10.2702 -10.2614 -1.2864 + -1.1191 -0.9393 -0.8893 -0.8137 -0.7252 -0.6753 -0.6509 -0.5810 + -0.5706 -0.5582 -0.5299 -0.5248 -0.5046 -0.4881 -0.4469 -0.4342 + -0.4229 -0.4034 -0.3954 -0.3789 -0.3523 + -- Virtual -- + -0.0537 0.0860 0.1125 0.1392 0.1522 0.1574 0.1783 0.1935 + 0.2036 0.2064 0.2111 0.2151 0.2236 0.2521 0.2637 0.2801 + 0.2981 0.3151 0.3216 0.3364 0.3497 0.3802 0.3892 0.4126 + 0.4365 0.4428 0.4533 0.4599 0.4677 0.4901 0.5010 0.5053 + 0.5118 0.5219 0.5264 0.5327 0.5397 0.5473 0.5564 0.5603 + 0.5737 0.5873 0.6069 0.6291 0.6391 0.6458 0.6546 0.6693 + 0.6921 0.7106 0.7200 0.7362 0.7562 0.7868 0.8485 0.8682 + 0.8898 0.9016 0.9165 0.9253 0.9438 0.9706 0.9795 1.0526 + 1.0775 1.0860 1.1209 1.1559 1.1984 1.2139 1.2236 1.2488 + 1.2560 1.2757 1.2946 1.3001 1.3387 1.3819 1.3895 1.4777 + 1.4989 1.5479 1.5635 1.5837 1.6023 1.6341 1.6470 1.6524 + 1.6555 1.6736 1.6898 1.6964 1.7035 1.7237 1.7515 1.8024 + 1.8117 1.8478 1.8594 1.8721 1.9010 1.9147 1.9297 1.9590 + 1.9759 1.9890 2.0251 2.0383 2.0556 2.0694 2.1227 2.1452 + 2.1560 2.1717 2.1783 2.1987 2.2250 2.2749 2.3075 2.3213 + 2.3354 2.3777 2.3914 2.3952 2.4147 2.4337 2.4541 2.4835 + 2.5129 2.5293 2.5435 2.5719 2.5753 2.6029 2.6095 2.6333 + 2.6570 2.6749 2.6865 2.7070 2.7386 2.7477 2.7589 2.7667 + 2.7766 2.7897 2.7924 2.8177 2.8432 2.8663 2.8858 2.9007 + 2.9158 2.9613 3.0084 3.0259 3.0285 3.0822 3.1131 3.1522 + 3.1598 3.1812 3.1988 3.2359 3.2394 3.2613 3.3103 3.3212 + 3.3408 3.3511 3.3921 3.4033 3.4312 3.4570 3.4771 3.5356 + 3.5435 3.5709 3.5852 3.6058 3.6328 3.6743 3.6926 3.7630 + 3.7786 3.8226 3.8364 3.9199 3.9569 3.9811 3.9990 4.0356 + 4.0574 4.1168 4.1683 4.2208 4.2650 4.2885 4.3896 4.4064 + 4.4878 4.5311 4.6136 4.6347 4.6687 4.7042 4.7312 4.7517 + 4.7801 4.8143 4.8202 4.8291 4.9001 4.9686 4.9886 5.1284 + 5.2146 5.2260 5.3562 5.3763 5.4431 5.5672 5.5950 5.6143 + 5.8436 5.8806 6.0143 6.0555 6.1954 6.2196 6.2730 6.3983 + 6.4077 6.4189 6.4607 6.4647 6.5062 6.5526 6.7848 6.8361 + 6.8791 7.0674 7.0963 7.2421 7.2452 7.3562 8.4925 22.4561 + 22.5245 22.5853 22.6113 43.3569 43.7953 43.8753 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.176216 0.251699 + 2 O -0.166246 0.740982 + 3 H 0.351039 -0.007751 + 4 H 0.104280 -0.006538 + 5 C -0.347444 0.018355 + 6 C -0.137433 0.000192 + 7 C -0.254828 -0.000381 + 8 C 0.022542 -0.000031 + 9 O -0.475885 0.000036 + 10 H 0.105152 -0.000461 + 11 H 0.114043 0.000356 + 12 H 0.070768 0.000882 + 13 H 0.103796 0.002520 + 14 H 0.111184 0.000124 + 15 H 0.088290 0.000017 + 16 H 0.086404 -0.000002 + 17 H 0.094036 -0.000001 + 18 H 0.306519 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5216 Y 0.0659 Z 0.5421 + Tot 1.6167 + Quadrupole Moments (Debye-Ang) + XX -44.0744 XY 2.6861 YY -44.2891 + XZ -12.4938 YZ -2.3830 ZZ -42.2959 + Octopole Moments (Debye-Ang^2) + XXX -32.0315 XXY 2.1686 XYY 2.0843 + YYY 1.0145 XXZ 3.7716 XYZ 3.2432 + YYZ 1.9437 XZZ -7.6934 YZZ -1.7290 + ZZZ 6.7541 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1143.2694 XXXY 48.8341 XXYY -238.7886 + XYYY -12.3552 YYYY -333.1347 XXXZ -142.1401 + XXYZ -24.3100 XYYZ -8.0360 YYYZ -6.3679 + XXZZ -189.9587 XYZZ 1.6439 YYZZ -70.5143 + XZZZ -21.8137 YZZZ -12.5579 ZZZZ -123.6686 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0111473 -0.0025088 -0.0053395 -0.0045032 0.0053216 0.0017234 + 2 -0.0069947 0.0101674 0.0030556 -0.0051904 0.0052042 0.0043501 + 3 0.0035066 -0.0096278 0.0058309 -0.0006853 0.0002197 -0.0000502 + 7 8 9 10 11 12 + 1 -0.0011000 0.0002326 -0.0000550 -0.0026529 -0.0008442 -0.0002811 + 2 -0.0023086 -0.0001591 0.0000264 -0.0036711 -0.0017973 -0.0019197 + 3 -0.0021014 0.0011027 0.0000313 0.0017059 -0.0008901 0.0016659 + 13 14 15 16 17 18 + 1 -0.0026461 0.0011864 -0.0002145 0.0001631 0.0001768 0.0001941 + 2 -0.0016231 0.0006671 -0.0000443 0.0002340 0.0000580 -0.0000545 + 3 -0.0009835 0.0003479 0.0005210 -0.0004552 -0.0001329 -0.0000055 + Max gradient component = 1.115E-02 + RMS gradient = 3.456E-03 + Gradient time: CPU 96.91 s wall 6.09 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.604560 |G| = 0.008649 G.D1 = -0.008649 + IRC --- Point 2 E = -384.605282 |G| = 0.025396 G.D1 = -0.001056 + IRC --- Angle(G1/G2) = 87.62 Deg. Curvature = 0.0506 + IRC --- Minimum along SD direction = 0.170865 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.207674 + IRC --- chosen bisector length : B_len = 0.103837 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4995743879 -1.2612891274 0.4339481928 + 2 O -2.9334255139 -0.6595139620 -0.6104689981 + 3 H -3.0348238902 -0.9724399627 1.1678994902 + 4 H -1.7541706847 0.9589353182 -0.3367846673 + 5 C -0.9654365820 1.6052923867 -0.0164751470 + 6 C 0.2320636784 0.8033722176 0.4814771517 + 7 C 0.8321210599 -0.0921393367 -0.5882931477 + 8 C 2.0483767341 -0.8741661612 -0.1208412585 + 9 O 3.1220801498 -0.0469424911 0.2913790067 + 10 H -0.6974210922 2.2288265321 -0.8842476848 + 11 H -1.3601287907 2.2685786048 0.7598830160 + 12 H -0.0661691471 0.1891132365 1.3296333296 + 13 H 1.0122197420 1.4831646396 0.8571942404 + 14 H 0.0746513914 -0.8096987782 -0.9373989603 + 15 H 1.1065182134 0.5063535368 -1.4669859193 + 16 H 1.7907934427 -1.4748621203 0.7566210577 + 17 H 2.3752692030 -1.5675486401 -0.9041988783 + 18 H 3.4113817212 0.4675201195 -0.4636727799 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 314.74810689 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000119 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6404 shell pairs + There are 34648 function pairs ( 43572 Cartesian) + Smallest overlap matrix eigenvalue = 1.92E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6016833660 2.38e-04 + 2 -384.6035870443 5.29e-05 + 3 -384.6036650301 5.06e-05 + 4 -384.6037265729 1.28e-05 + 5 -384.6037334447 6.72e-06 + 6 -384.6037358455 1.98e-06 + 7 -384.6037365655 9.52e-07 + 8 -384.6037367957 4.41e-07 + 9 -384.6037368599 3.62e-07 + 10 -384.6037369201 2.89e-07 + 11 -384.6037370000 1.92e-07 + 12 -384.6037370382 6.93e-08 + 13 -384.6037370415 2.41e-08 + 14 -384.6037370416 9.40e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 441.78s wall 32.00s + = 0.753859640 + SCF energy in the final basis set = -384.6037370416 + Total energy in the final basis set = -384.6037370416 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3830 -19.3393 -19.2404 -10.3198 -10.2720 -10.2703 -10.2607 -1.3445 + -1.1189 -0.9837 -0.8901 -0.8139 -0.7261 -0.6791 -0.6749 -0.6181 + -0.5929 -0.5811 -0.5549 -0.5300 -0.5094 -0.4918 -0.4488 -0.4351 + -0.4238 -0.4082 -0.3976 -0.3926 -0.3836 -0.3525 + -- Virtual -- + 0.0891 0.1124 0.1388 0.1525 0.1571 0.1815 0.1972 0.2027 + 0.2074 0.2142 0.2156 0.2239 0.2533 0.2668 0.2806 0.2979 + 0.3164 0.3215 0.3356 0.3497 0.3791 0.3893 0.4123 0.4378 + 0.4416 0.4534 0.4611 0.4673 0.4888 0.4997 0.5042 0.5095 + 0.5228 0.5237 0.5322 0.5405 0.5453 0.5556 0.5585 0.5725 + 0.5858 0.6055 0.6265 0.6348 0.6444 0.6537 0.6702 0.6916 + 0.7068 0.7204 0.7366 0.7572 0.7858 0.8468 0.8670 0.8870 + 0.9017 0.9157 0.9230 0.9441 0.9712 0.9791 1.0516 1.0773 + 1.0850 1.1179 1.1553 1.1970 1.2138 1.2231 1.2501 1.2640 + 1.2758 1.2952 1.3001 1.3330 1.3818 1.3867 1.4773 1.4845 + 1.5468 1.5629 1.5662 1.6046 1.6383 1.6445 1.6485 1.6567 + 1.6697 1.6853 1.6962 1.6998 1.7227 1.7511 1.7988 1.8113 + 1.8474 1.8620 1.8850 1.9036 1.9276 1.9301 1.9579 1.9766 + 1.9905 2.0267 2.0372 2.0544 2.0714 2.1170 2.1488 2.1559 + 2.1711 2.1859 2.2021 2.2210 2.2742 2.3061 2.3200 2.3350 + 2.3881 2.3922 2.3990 2.4160 2.4342 2.4558 2.4849 2.5125 + 2.5267 2.5451 2.5726 2.5742 2.5842 2.6205 2.6260 2.6543 + 2.6721 2.6930 2.7070 2.7475 2.7529 2.7628 2.7738 2.7790 + 2.7895 2.7953 2.8173 2.8401 2.8672 2.8921 2.8993 2.9360 + 2.9611 3.0031 3.0248 3.0302 3.0719 3.1128 3.1508 3.1589 + 3.1841 3.2003 3.2346 3.2406 3.2627 3.3118 3.3247 3.3422 + 3.3535 3.3918 3.4036 3.4339 3.4553 3.4755 3.5379 3.5432 + 3.5673 3.5908 3.6092 3.6340 3.6757 3.6947 3.7721 3.7994 + 3.8246 3.8362 3.9197 3.9556 3.9785 4.0018 4.0355 4.0569 + 4.1150 4.1692 4.2186 4.2699 4.3353 4.3889 4.4104 4.4684 + 4.5490 4.6166 4.6382 4.6732 4.6954 4.7187 4.7480 4.7606 + 4.7799 4.8111 4.8319 4.8924 4.9710 5.0000 5.1298 5.1598 + 5.1777 5.3567 5.3689 5.4436 5.5670 5.6273 5.6705 5.8421 + 5.8797 6.0138 6.1541 6.2219 6.2484 6.2962 6.3887 6.3981 + 6.4054 6.4396 6.4539 6.5096 6.5526 6.7854 6.8537 6.8791 + 7.0679 7.1375 7.2425 7.3413 7.4115 8.6297 22.4574 22.5215 + 22.5820 22.6152 43.4019 43.7841 43.8756 + + Beta MOs + -- Occupied -- +-19.3752 -19.3213 -19.2404 -10.3198 -10.2720 -10.2703 -10.2604 -1.3162 + -1.1189 -0.9416 -0.8899 -0.8135 -0.7256 -0.6751 -0.6605 -0.5811 + -0.5775 -0.5608 -0.5337 -0.5297 -0.5057 -0.4893 -0.4465 -0.4339 + -0.4234 -0.4038 -0.3948 -0.3717 -0.3526 + -- Virtual -- + -0.0444 0.0909 0.1125 0.1394 0.1529 0.1574 0.1835 0.2000 + 0.2030 0.2080 0.2145 0.2217 0.2293 0.2539 0.2712 0.2816 + 0.2986 0.3180 0.3215 0.3368 0.3516 0.3796 0.3903 0.4124 + 0.4384 0.4453 0.4562 0.4616 0.4678 0.4902 0.5029 0.5061 + 0.5139 0.5236 0.5245 0.5337 0.5431 0.5462 0.5566 0.5600 + 0.5734 0.5868 0.6067 0.6292 0.6409 0.6468 0.6547 0.6709 + 0.6925 0.7132 0.7209 0.7381 0.7587 0.7876 0.8479 0.8723 + 0.8883 0.9022 0.9175 0.9238 0.9459 0.9717 0.9798 1.0521 + 1.0776 1.0858 1.1196 1.1568 1.1986 1.2149 1.2249 1.2520 + 1.2656 1.2765 1.2976 1.3009 1.3468 1.3831 1.3999 1.4781 + 1.4975 1.5474 1.5642 1.5886 1.6073 1.6392 1.6453 1.6521 + 1.6571 1.6709 1.6873 1.6971 1.7013 1.7234 1.7514 1.8051 + 1.8115 1.8482 1.8633 1.8906 1.9041 1.9297 1.9351 1.9595 + 1.9771 1.9907 2.0271 2.0381 2.0567 2.0737 2.1280 2.1529 + 2.1583 2.1756 2.1947 2.2137 2.2339 2.2755 2.3094 2.3218 + 2.3353 2.3910 2.3932 2.4015 2.4170 2.4361 2.4567 2.4855 + 2.5132 2.5291 2.5455 2.5742 2.5754 2.6099 2.6258 2.6358 + 2.6559 2.6736 2.6945 2.7076 2.7478 2.7541 2.7650 2.7773 + 2.7849 2.7949 2.7972 2.8201 2.8415 2.8841 2.8962 2.9090 + 2.9534 2.9619 3.0096 3.0290 3.0394 3.0827 3.1146 3.1555 + 3.1608 3.1845 3.2033 3.2348 3.2417 3.2630 3.3120 3.3252 + 3.3426 3.3537 3.3919 3.4037 3.4341 3.4554 3.4758 3.5384 + 3.5435 3.5675 3.5911 3.6094 3.6343 3.6760 3.6951 3.7726 + 3.8071 3.8249 3.8365 3.9200 3.9557 3.9787 4.0019 4.0357 + 4.0571 4.1151 4.1694 4.2187 4.2701 4.3496 4.3891 4.4109 + 4.4686 4.5495 4.6174 4.6384 4.6742 4.7065 4.7342 4.7490 + 4.7783 4.7835 4.8257 4.8331 4.9241 4.9716 5.0106 5.1302 + 5.2065 5.2279 5.3568 5.3953 5.4436 5.5671 5.6511 5.6969 + 5.8421 5.8797 6.0138 6.1799 6.2749 6.2938 6.3146 6.3983 + 6.4311 6.4475 6.4839 6.4891 6.5380 6.5528 6.7854 6.8679 + 6.8791 7.0679 7.1720 7.2425 7.3491 7.4285 8.6468 22.4576 + 22.5217 22.5820 22.6152 43.4158 43.7974 43.8758 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.153728 0.270057 + 2 O -0.179825 0.723479 + 3 H 0.344131 -0.007482 + 4 H 0.107036 -0.005635 + 5 C -0.346268 0.016508 + 6 C -0.139637 -0.000099 + 7 C -0.254665 -0.000334 + 8 C 0.022799 -0.000024 + 9 O -0.475712 0.000033 + 10 H 0.102666 -0.000509 + 11 H 0.113114 0.000394 + 12 H 0.072147 0.001024 + 13 H 0.102727 0.002430 + 14 H 0.109234 0.000139 + 15 H 0.089194 0.000021 + 16 H 0.085493 -0.000003 + 17 H 0.094965 -0.000002 + 18 H 0.306327 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5284 Y -0.0342 Z 0.5784 + Tot 1.6346 + Quadrupole Moments (Debye-Ang) + XX -44.0723 XY 2.8703 YY -44.1734 + XZ -12.6234 YZ -2.4002 ZZ -42.3296 + Octopole Moments (Debye-Ang^2) + XXX -32.0238 XXY 1.3543 XYY 1.5283 + YYY 0.1911 XXZ 3.9141 XYZ 3.3342 + YYZ 1.9394 XZZ -7.4988 YZZ -1.8808 + ZZZ 6.5223 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1141.0505 XXXY 52.0568 XXYY -236.1057 + XYYY -9.7341 YYYY -328.3539 XXXZ -142.2930 + XXYZ -24.4688 XYYZ -8.0018 YYYZ -6.4044 + XXZZ -190.2253 XYZZ 2.1666 YYZZ -69.6436 + XZZZ -20.9257 YZZZ -12.5306 ZZZZ -122.4423 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0206879 0.0130894 0.0114255 0.0086209 -0.0123001 -0.0038645 + 2 0.0228496 -0.0093845 -0.0066173 0.0050399 -0.0135706 -0.0086581 + 3 -0.0092866 0.0237499 -0.0146790 0.0043692 -0.0003497 0.0002037 + 7 8 9 10 11 12 + 1 0.0025827 -0.0001451 -0.0001410 -0.0001076 -0.0014103 0.0010543 + 2 0.0043884 0.0000838 0.0004168 0.0021305 0.0009268 0.0024641 + 3 0.0036435 -0.0023402 0.0002530 -0.0052566 0.0010947 -0.0030113 + 13 14 15 16 17 18 + 1 0.0039029 -0.0021769 0.0000789 -0.0001709 0.0002163 0.0000335 + 2 0.0029951 -0.0021390 -0.0003266 -0.0005570 0.0001991 -0.0002410 + 3 0.0015875 -0.0008894 -0.0007148 0.0009622 0.0006247 0.0000391 + Max gradient component = 2.375E-02 + RMS gradient = 7.367E-03 + Gradient time: CPU 97.13 s wall 10.74 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.605282 G.B = -0.017580 + IRC --- bisector search: b = 0.103837 E = -384.603737 G.B = 0.049366 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 2.812057402602055E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4897179530 -1.2800443239 0.4398832352 + 2 O -2.9477470587 -0.6644348161 -0.6261496305 + 3 H -3.0417738755 -0.9683023837 1.1779903914 + 4 H -1.7603563868 0.9597412491 -0.3419623684 + 5 C -0.9553323491 1.6167706342 -0.0165763353 + 6 C 0.2349812686 0.8105531364 0.4812667002 + 7 C 0.8307179723 -0.0947650079 -0.5911689151 + 8 C 2.0485722311 -0.8744366646 -0.1194265920 + 9 O 3.1224982662 -0.0475970660 0.2910150683 + 10 H -0.6930543425 2.2310388683 -0.8786312148 + 11 H -1.3563446200 2.2701193614 0.7596460432 + 12 H -0.0671012950 0.1880943686 1.3318703499 + 13 H 1.0097857928 1.4810711522 0.8558403898 + 14 H 0.0758234476 -0.8078235147 -0.9365115270 + 15 H 1.1066424121 0.5066037472 -1.4661824314 + 16 H 1.7909225756 -1.4744171578 0.7560029117 + 17 H 2.3746519212 -1.5676107879 -0.9046114871 + 18 H 3.4111572404 0.4679952171 -0.4636265441 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 313.61393214 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000120 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6399 shell pairs + There are 34635 function pairs ( 43558 Cartesian) + Smallest overlap matrix eigenvalue = 1.94E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6044364813 1.76e-04 + 2 -384.6054583007 3.90e-05 + 3 -384.6054977897 3.87e-05 + 4 -384.6055337819 1.01e-05 + 5 -384.6055379444 5.01e-06 + 6 -384.6055393594 1.51e-06 + 7 -384.6055397861 7.51e-07 + 8 -384.6055399289 3.38e-07 + 9 -384.6055399638 2.69e-07 + 10 -384.6055399944 2.17e-07 + 11 -384.6055400348 1.60e-07 + 12 -384.6055400642 6.74e-08 + 13 -384.6055400684 2.46e-08 + 14 -384.6055400687 9.78e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 438.49s wall 32.00s + = 0.754017195 + SCF energy in the final basis set = -384.6055400687 + Total energy in the final basis set = -384.6055400687 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3832 -19.3446 -19.2405 -10.3197 -10.2717 -10.2703 -10.2614 -1.3227 + -1.1190 -0.9836 -0.8897 -0.8141 -0.7258 -0.6758 -0.6699 -0.6088 + -0.5866 -0.5811 -0.5548 -0.5298 -0.5098 -0.4917 -0.4489 -0.4358 + -0.4238 -0.4103 -0.3986 -0.3979 -0.3878 -0.3523 + -- Virtual -- + 0.0853 0.1124 0.1383 0.1521 0.1567 0.1734 0.1906 0.2031 + 0.2055 0.2097 0.2148 0.2232 0.2518 0.2618 0.2798 0.2976 + 0.3145 0.3215 0.3354 0.3487 0.3795 0.3886 0.4123 0.4369 + 0.4391 0.4520 0.4593 0.4670 0.4881 0.4977 0.5039 0.5095 + 0.5217 0.5247 0.5319 0.5380 0.5460 0.5557 0.5587 0.5728 + 0.5862 0.6055 0.6260 0.6338 0.6437 0.6537 0.6690 0.6913 + 0.7046 0.7198 0.7354 0.7555 0.7852 0.8471 0.8637 0.8881 + 0.9014 0.9149 0.9241 0.9426 0.9705 0.9789 1.0520 1.0772 + 1.0852 1.1191 1.1546 1.1969 1.2134 1.2221 1.2485 1.2560 + 1.2751 1.2929 1.2993 1.3265 1.3784 1.3832 1.4770 1.4843 + 1.5471 1.5605 1.5630 1.6013 1.6343 1.6462 1.6496 1.6555 + 1.6719 1.6877 1.6957 1.7007 1.7227 1.7511 1.7969 1.8114 + 1.8471 1.8587 1.8736 1.9003 1.9132 1.9295 1.9578 1.9757 + 1.9894 2.0252 2.0373 2.0540 2.0682 2.1120 2.1412 2.1535 + 2.1692 2.1762 2.1874 2.2201 2.2738 2.3044 2.3201 2.3351 + 2.3771 2.3913 2.3947 2.4146 2.4331 2.4533 2.4835 2.5123 + 2.5269 2.5435 2.5705 2.5742 2.5813 2.6039 2.6272 2.6552 + 2.6732 2.6869 2.7067 2.7387 2.7474 2.7559 2.7662 2.7757 + 2.7832 2.7925 2.8161 2.8410 2.8542 2.8836 2.8954 2.9091 + 2.9603 3.0005 3.0176 3.0285 3.0697 3.1117 3.1485 3.1588 + 3.1816 3.1978 3.2353 3.2392 3.2613 3.3106 3.3218 3.3410 + 3.3515 3.3919 3.4033 3.4317 3.4565 3.4765 3.5359 3.5432 + 3.5699 3.5865 3.6066 3.6329 3.6744 3.6927 3.7652 3.7790 + 3.8230 3.8362 3.9196 3.9565 3.9803 3.9997 4.0354 4.0571 + 4.1163 4.1685 4.2200 4.2661 4.2918 4.3896 4.4075 4.4826 + 4.5353 4.6138 4.6348 4.6690 4.6946 4.7146 4.7504 4.7789 + 4.7840 4.8090 4.8288 4.8718 4.9690 4.9820 5.1285 5.1644 + 5.1750 5.3558 5.3567 5.4432 5.5671 5.5865 5.6097 5.8432 + 5.8804 6.0142 6.0667 6.1779 6.2188 6.2301 6.3665 6.3800 + 6.3986 6.4255 6.4458 6.4784 6.5525 6.7849 6.8288 6.8791 + 7.0675 7.0802 7.2426 7.2631 7.3606 8.5205 22.4562 22.5234 + 22.5844 22.6122 43.3579 43.7840 43.8752 + + Beta MOs + -- Occupied -- +-19.3757 -19.3263 -19.2405 -10.3197 -10.2717 -10.2702 -10.2611 -1.2943 + -1.1190 -0.9397 -0.8894 -0.8137 -0.7253 -0.6752 -0.6536 -0.5811 + -0.5723 -0.5589 -0.5301 -0.5268 -0.5049 -0.4885 -0.4468 -0.4342 + -0.4231 -0.4036 -0.3953 -0.3770 -0.3524 + -- Virtual -- + -0.0513 0.0874 0.1125 0.1394 0.1524 0.1575 0.1809 0.1963 + 0.2035 0.2073 0.2129 0.2150 0.2237 0.2527 0.2655 0.2804 + 0.2982 0.3157 0.3216 0.3364 0.3501 0.3800 0.3895 0.4126 + 0.4372 0.4435 0.4541 0.4602 0.4677 0.4902 0.5018 0.5055 + 0.5121 0.5224 0.5258 0.5329 0.5406 0.5470 0.5566 0.5601 + 0.5735 0.5871 0.6068 0.6291 0.6395 0.6461 0.6546 0.6697 + 0.6922 0.7113 0.7202 0.7367 0.7568 0.7871 0.8483 0.8693 + 0.8894 0.9018 0.9168 0.9249 0.9444 0.9709 0.9796 1.0525 + 1.0776 1.0860 1.1206 1.1561 1.1984 1.2144 1.2239 1.2499 + 1.2579 1.2760 1.2954 1.3002 1.3408 1.3822 1.3921 1.4778 + 1.4983 1.5478 1.5637 1.5849 1.6036 1.6356 1.6467 1.6524 + 1.6559 1.6729 1.6892 1.6966 1.7028 1.7235 1.7515 1.8032 + 1.8117 1.8481 1.8607 1.8772 1.9021 1.9203 1.9298 1.9591 + 1.9763 1.9895 2.0256 2.0383 2.0560 2.0707 2.1242 2.1482 + 2.1566 2.1725 2.1831 2.2027 2.2265 2.2750 2.3081 2.3217 + 2.3353 2.3825 2.3918 2.3957 2.4151 2.4347 2.4545 2.4841 + 2.5131 2.5293 2.5440 2.5726 2.5753 2.6072 2.6121 2.6336 + 2.6567 2.6745 2.6884 2.7071 2.7467 2.7494 2.7583 2.7677 + 2.7769 2.7911 2.7932 2.8180 2.8425 2.8746 2.8871 2.9016 + 2.9246 2.9614 3.0087 3.0281 3.0296 3.0824 3.1136 3.1532 + 3.1599 3.1821 3.2000 3.2356 3.2400 3.2616 3.3108 3.3223 + 3.3412 3.3517 3.3921 3.4034 3.4319 3.4566 3.4768 3.5365 + 3.5435 3.5700 3.5868 3.6067 3.6332 3.6748 3.6930 3.7694 + 3.7823 3.8232 3.8365 3.9199 3.9566 3.9805 3.9998 4.0355 + 4.0574 4.1164 4.1688 4.2202 4.2665 4.3068 4.3898 4.4078 + 4.4828 4.5359 4.6144 4.6351 4.6702 4.7045 4.7314 4.7510 + 4.7797 4.8051 4.8214 4.8300 4.9056 4.9693 4.9922 5.1289 + 5.2128 5.2263 5.3563 5.3813 5.4432 5.5671 5.6100 5.6358 + 5.8432 5.8804 6.0142 6.0892 6.2230 6.2457 6.2738 6.3984 + 6.4152 6.4265 6.4657 6.4725 6.5142 6.5526 6.7849 6.8442 + 6.8791 7.0676 7.1158 7.2426 7.2734 7.3758 8.5367 22.4565 + 22.5235 22.5844 22.6122 43.3723 43.7972 43.8755 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.170374 0.256882 + 2 O -0.169918 0.736063 + 3 H 0.349413 -0.007691 + 4 H 0.105078 -0.006278 + 5 C -0.347121 0.017812 + 6 C -0.137989 0.000134 + 7 C -0.254786 -0.000374 + 8 C 0.022610 -0.000030 + 9 O -0.475839 0.000035 + 10 H 0.104456 -0.000474 + 11 H 0.113766 0.000367 + 12 H 0.071118 0.000915 + 13 H 0.103500 0.002494 + 14 H 0.110652 0.000127 + 15 H 0.088527 0.000018 + 16 H 0.086154 -0.000002 + 17 H 0.094286 -0.000002 + 18 H 0.306467 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5237 Y 0.0385 Z 0.5523 + Tot 1.6211 + Quadrupole Moments (Debye-Ang) + XX -44.0749 XY 2.7362 YY -44.2583 + XZ -12.5302 YZ -2.3886 ZZ -42.3046 + Octopole Moments (Debye-Ang^2) + XXX -32.0225 XXY 1.9487 XYY 1.9333 + YYY 0.7888 XXZ 3.8151 XYZ 3.2712 + YYZ 1.9438 XZZ -7.6421 YZZ -1.7707 + ZZZ 6.6923 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1142.7053 XXXY 49.7017 XXYY -238.0583 + XYYY -11.6414 YYYY -331.8351 XXXZ -142.1983 + XXYZ -24.3637 XYYZ -8.0300 YYYZ -6.3808 + XXZZ -190.0260 XYZZ 1.7869 YYZZ -70.2757 + XZZZ -21.5746 YZZZ -12.5525 ZZZZ -123.3291 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0030714 0.0013905 -0.0010236 -0.0011663 0.0007699 0.0001545 + 2 0.0004824 0.0054410 0.0004692 -0.0026038 0.0002794 0.0008113 + 3 0.0006223 -0.0015529 0.0006595 0.0005895 0.0002378 -0.0000349 + 7 8 9 10 11 12 + 1 -0.0000743 0.0001304 -0.0000781 -0.0019534 -0.0010052 0.0000730 + 2 -0.0004843 -0.0000919 0.0001327 -0.0020600 -0.0010688 -0.0007495 + 3 -0.0005511 0.0001690 0.0000911 -0.0002529 -0.0003555 0.0004325 + 13 14 15 16 17 18 + 1 -0.0008193 0.0002567 -0.0001362 0.0000718 0.0001877 0.0001507 + 2 -0.0003371 -0.0001083 -0.0001211 0.0000180 0.0000959 -0.0001053 + 3 -0.0002588 0.0000069 0.0001879 -0.0000692 0.0000720 0.0000068 + Max gradient component = 5.441E-03 + RMS gradient = 1.126E-03 + Gradient time: CPU 96.80 s wall 6.09 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 13 E= -384.605540 |G|= 0.008275 S_lin= 1.3469 S_tot= 1.4984 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.5191783836 -1.2846714534 0.4339146327 + 2 O -2.9610842835 -0.7166241035 -0.6112544534 + 3 H -3.0319560490 -0.9728031952 1.1716643870 + 4 H -1.7491690713 0.9847168024 -0.3476170175 + 5 C -0.9627169328 1.6140902768 -0.0188574025 + 6 C 0.2334990030 0.8027715627 0.4816012847 + 7 C 0.8314309125 -0.0901196165 -0.5858831924 + 8 C 2.0473216655 -0.8735555984 -0.1210472116 + 9 O 3.1232477069 -0.0488700017 0.2901416533 + 10 H -0.6743173717 2.2507986267 -0.8762050869 + 11 H -1.3467028996 2.2803709306 0.7630562613 + 12 H -0.0678019123 0.1952832889 1.3277219083 + 13 H 1.0176447364 1.4843043889 0.8583228605 + 14 H 0.0733615115 -0.8067850611 -0.9365780985 + 15 H 1.1079489996 0.5077652316 -1.4679849920 + 16 H 1.7902335846 -1.4745902201 0.7566668792 + 17 H 2.3728519255 -1.5685306605 -0.9053023067 + 18 H 3.4097121058 0.4690048140 -0.4636920613 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 314.06228518 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000121 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6394 shell pairs + There are 34562 function pairs ( 43470 Cartesian) + Smallest overlap matrix eigenvalue = 1.94E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6006908999 2.54e-04 + 2 -384.6030771396 5.30e-05 + 3 -384.6032001481 4.73e-05 + 4 -384.6032574886 1.36e-05 + 5 -384.6032674745 7.98e-06 + 6 -384.6032717914 2.68e-06 + 7 -384.6032740839 1.66e-06 + 8 -384.6032754515 1.17e-06 + 9 -384.6032764899 8.61e-07 + 10 -384.6032772719 4.82e-07 + 11 -384.6032774885 2.06e-07 + 12 -384.6032775019 8.78e-08 + 13 -384.6032775031 3.19e-08 + 14 -384.6032775032 9.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 446.01s wall 42.00s + = 0.753823683 + SCF energy in the final basis set = -384.6032775032 + Total energy in the final basis set = -384.6032775032 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3837 -19.3368 -19.2406 -10.3202 -10.2726 -10.2709 -10.2618 -1.3522 + -1.1191 -0.9824 -0.8907 -0.8140 -0.7267 -0.6809 -0.6754 -0.6205 + -0.5949 -0.5812 -0.5560 -0.5303 -0.5101 -0.4928 -0.4496 -0.4348 + -0.4241 -0.4074 -0.3974 -0.3898 -0.3835 -0.3528 + -- Virtual -- + 0.0892 0.1120 0.1383 0.1524 0.1568 0.1820 0.1979 0.2017 + 0.2071 0.2140 0.2193 0.2254 0.2529 0.2656 0.2800 0.2970 + 0.3158 0.3212 0.3336 0.3481 0.3779 0.3889 0.4120 0.4378 + 0.4413 0.4537 0.4613 0.4668 0.4884 0.5000 0.5039 0.5095 + 0.5217 0.5234 0.5317 0.5394 0.5444 0.5548 0.5579 0.5711 + 0.5838 0.6049 0.6263 0.6339 0.6426 0.6529 0.6707 0.6900 + 0.7038 0.7188 0.7360 0.7541 0.7824 0.8443 0.8600 0.8863 + 0.9001 0.9143 0.9220 0.9415 0.9715 0.9782 1.0512 1.0773 + 1.0833 1.1202 1.1532 1.1968 1.2132 1.2210 1.2492 1.2655 + 1.2748 1.2940 1.3008 1.3340 1.3804 1.3856 1.4749 1.4801 + 1.5468 1.5626 1.5703 1.6039 1.6391 1.6423 1.6460 1.6564 + 1.6677 1.6814 1.6961 1.6997 1.7211 1.7506 1.7927 1.8107 + 1.8463 1.8623 1.8866 1.9030 1.9278 1.9323 1.9545 1.9747 + 1.9893 2.0253 2.0344 2.0527 2.0701 2.1127 2.1412 2.1558 + 2.1669 2.1893 2.2036 2.2214 2.2732 2.3046 2.3187 2.3342 + 2.3871 2.3922 2.4000 2.4160 2.4357 2.4528 2.4826 2.5088 + 2.5249 2.5427 2.5706 2.5737 2.5823 2.6187 2.6247 2.6507 + 2.6710 2.6952 2.7064 2.7470 2.7494 2.7635 2.7740 2.7824 + 2.7913 2.7970 2.8174 2.8385 2.8649 2.8898 2.8983 2.9440 + 2.9614 3.0015 3.0262 3.0292 3.0693 3.1133 3.1462 3.1592 + 3.1848 3.1972 3.2342 3.2386 3.2635 3.3106 3.3243 3.3416 + 3.3544 3.3908 3.4042 3.4340 3.4543 3.4705 3.5387 3.5418 + 3.5625 3.5920 3.6100 3.6332 3.6729 3.6947 3.7701 3.8027 + 3.8243 3.8344 3.9179 3.9546 3.9770 4.0023 4.0334 4.0554 + 4.1142 4.1680 4.2169 4.2696 4.3484 4.3882 4.4104 4.4568 + 4.5530 4.6123 4.6395 4.6743 4.6946 4.7224 4.7452 4.7539 + 4.7789 4.8105 4.8327 4.8997 4.9713 5.0086 5.1285 5.1548 + 5.1806 5.3562 5.3707 5.4431 5.5667 5.6404 5.6938 5.8422 + 5.8797 6.0137 6.1645 6.2201 6.2731 6.3179 6.3858 6.3982 + 6.4075 6.4469 6.4540 6.5172 6.5521 6.7852 6.8621 6.8787 + 7.0677 7.1593 7.2424 7.3634 7.4316 8.6658 22.4560 22.5171 + 22.5802 22.6171 43.4010 43.7786 43.8756 + + Beta MOs + -- Occupied -- +-19.3756 -19.3188 -19.2406 -10.3202 -10.2726 -10.2709 -10.2616 -1.3239 + -1.1191 -0.9409 -0.8905 -0.8137 -0.7264 -0.6755 -0.6622 -0.5812 + -0.5786 -0.5618 -0.5353 -0.5301 -0.5069 -0.4910 -0.4480 -0.4340 + -0.4239 -0.4046 -0.3954 -0.3689 -0.3529 + -- Virtual -- + -0.0411 0.0909 0.1121 0.1388 0.1527 0.1571 0.1834 0.1996 + 0.2020 0.2075 0.2142 0.2220 0.2343 0.2538 0.2710 0.2810 + 0.2978 0.3175 0.3212 0.3350 0.3498 0.3785 0.3898 0.4120 + 0.4384 0.4449 0.4562 0.4619 0.4674 0.4896 0.5026 0.5057 + 0.5144 0.5225 0.5241 0.5334 0.5420 0.5454 0.5558 0.5592 + 0.5720 0.5848 0.6062 0.6290 0.6405 0.6448 0.6537 0.6714 + 0.6910 0.7096 0.7195 0.7376 0.7561 0.7843 0.8461 0.8650 + 0.8875 0.9004 0.9162 0.9226 0.9430 0.9719 0.9788 1.0517 + 1.0776 1.0841 1.1216 1.1546 1.1982 1.2144 1.2229 1.2513 + 1.2673 1.2755 1.2965 1.3015 1.3461 1.3830 1.3996 1.4772 + 1.4919 1.5473 1.5636 1.5938 1.6059 1.6404 1.6429 1.6493 + 1.6567 1.6689 1.6826 1.6968 1.7012 1.7216 1.7509 1.7999 + 1.8108 1.8468 1.8633 1.8926 1.9034 1.9283 1.9380 1.9570 + 1.9753 1.9894 2.0258 2.0353 2.0546 2.0718 2.1273 2.1437 + 2.1574 2.1693 2.1986 2.2094 2.2404 2.2742 2.3083 2.3202 + 2.3345 2.3889 2.3931 2.4029 2.4181 2.4365 2.4537 2.4832 + 2.5096 2.5272 2.5433 2.5727 2.5748 2.6077 2.6251 2.6344 + 2.6521 2.6728 2.6970 2.7069 2.7474 2.7500 2.7649 2.7755 + 2.7895 2.7943 2.8010 2.8203 2.8399 2.8863 2.8977 2.9043 + 2.9591 2.9630 3.0081 3.0276 3.0412 3.0799 3.1151 3.1516 + 3.1604 3.1852 3.1989 3.2344 3.2395 3.2638 3.3108 3.3247 + 3.3418 3.3546 3.3909 3.4044 3.4342 3.4544 3.4707 3.5389 + 3.5423 3.5626 3.5923 3.6102 3.6334 3.6732 3.6950 3.7704 + 3.8108 3.8247 3.8346 3.9182 3.9548 3.9772 4.0024 4.0335 + 4.0556 4.1142 4.1682 4.2170 4.2697 4.3625 4.3884 4.4109 + 4.4571 4.5538 4.6134 4.6397 4.6757 4.7043 4.7375 4.7481 + 4.7729 4.7805 4.8263 4.8339 4.9295 4.9719 5.0201 5.1289 + 5.2005 5.2303 5.3562 5.3978 5.4431 5.5667 5.6645 5.7204 + 5.8422 5.8797 6.0137 6.1931 6.2725 6.3184 6.3379 6.3983 + 6.4266 6.4514 6.4897 6.4944 6.5395 6.5523 6.7852 6.8759 + 6.8790 7.0678 7.1935 7.2424 7.3702 7.4493 8.6833 22.4561 + 22.5172 22.5802 22.6171 43.4151 43.7918 43.8758 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.146420 0.277227 + 2 O -0.184182 0.720700 + 3 H 0.342325 -0.007686 + 4 H 0.106553 -0.004369 + 5 C -0.345705 0.011391 + 6 C -0.141645 0.000148 + 7 C -0.254588 -0.000392 + 8 C 0.023238 0.000002 + 9 O -0.475567 0.000024 + 10 H 0.102519 -0.000424 + 11 H 0.112969 0.000400 + 12 H 0.073003 0.000975 + 13 H 0.102458 0.001913 + 14 H 0.109298 0.000070 + 15 H 0.089043 0.000028 + 16 H 0.085379 -0.000009 + 17 H 0.095010 -0.000002 + 18 H 0.306314 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.4724 Y 0.0301 Z 0.6185 + Tot 1.5973 + Quadrupole Moments (Debye-Ang) + XX -44.3868 XY 2.7217 YY -44.2294 + XZ -12.7121 YZ -2.4237 ZZ -42.3426 + Octopole Moments (Debye-Ang^2) + XXX -30.5435 XXY 2.3115 XYY 2.0017 + YYY 1.3207 XXZ 4.2815 XYZ 3.4298 + YYZ 2.0045 XZZ -7.2193 YZZ -1.5312 + ZZZ 6.6706 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1153.4454 XXXY 46.1847 XXYY -239.0983 + XYYY -14.0785 YYYY -334.3976 XXXZ -143.2346 + XXYZ -24.9157 XYYZ -8.1971 YYYZ -6.6104 + XXZZ -191.8443 XYZZ 0.6048 YYZZ -70.8677 + XZZZ -21.3088 YZZZ -12.8380 ZZZZ -122.3783 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0272728 0.0172272 0.0127876 0.0143211 -0.0208233 -0.0040538 + 2 0.0293218 -0.0158354 -0.0082819 0.0099320 -0.0198224 -0.0139398 + 3 -0.0178109 0.0345547 -0.0169942 0.0065586 -0.0027166 0.0011653 + 7 8 9 10 11 12 + 1 0.0017252 -0.0005707 -0.0000280 0.0014429 -0.0009664 0.0017475 + 2 0.0048736 0.0010710 0.0002911 0.0042897 0.0021882 0.0043712 + 3 0.0066005 -0.0022345 0.0002526 -0.0066108 0.0019445 -0.0051454 + 13 14 15 16 17 18 + 1 0.0058172 -0.0023702 0.0006612 -0.0002234 0.0005430 0.0000356 + 2 0.0044897 -0.0021133 0.0003649 -0.0006372 -0.0003583 -0.0002049 + 3 0.0023153 -0.0009392 -0.0022223 0.0010536 0.0001685 0.0000605 + Max gradient component = 3.455E-02 + RMS gradient = 1.041E-02 + Gradient time: CPU 97.11 s wall 6.11 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.605540 |G| = 0.008275 G.D1 = -0.008275 + IRC --- Point 2 E = -384.603278 |G| = 0.076506 G.D1 = 0.039815 + IRC --- Angle(G1/G2) = 121.36 Deg. Curvature = 0.3206 + IRC --- Minimum along SD direction = 0.025812 + IRC --- SD step rejected. Backing up to the estimated minimum. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4947875310 -1.2808405646 0.4388561526 + 2 O -2.9500421406 -0.6734155967 -0.6235864547 + 3 H -3.0400844149 -0.9690768875 1.1769018067 + 4 H -1.7584312632 0.9640390653 -0.3429354256 + 5 C -0.9566030950 1.6163093959 -0.0169688635 + 6 C 0.2347261990 0.8092140760 0.4813242758 + 7 C 0.8308406557 -0.0939656247 -0.5902593431 + 8 C 2.0483570326 -0.8742850499 -0.1197054697 + 9 O 3.1226272307 -0.0478161139 0.2908647703 + 10 H -0.6898300673 2.2344391457 -0.8782137244 + 11 H -1.3546854639 2.2718834609 0.7602328767 + 12 H -0.0672218579 0.1893314446 1.3311564822 + 13 H 1.0111381670 1.4816275305 0.8562675756 + 14 H 0.0753997953 -0.8076448167 -0.9365229827 + 15 H 1.1068672509 0.5068036165 -1.4664926177 + 16 H 1.7908040134 -1.4744469385 0.7561171678 + 17 H 2.3743421762 -1.5677690804 -0.9047303640 + 18 H 3.4109085603 0.4681689495 -0.4636378184 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 313.68716764 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000120 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6398 shell pairs + There are 34620 function pairs ( 43540 Cartesian) + Smallest overlap matrix eigenvalue = 1.94E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6038841852 2.13e-04 + 2 -384.6055133454 4.45e-05 + 3 -384.6055956893 4.16e-05 + 4 -384.6056396985 1.22e-05 + 5 -384.6056473539 6.87e-06 + 6 -384.6056507030 2.29e-06 + 7 -384.6056523457 1.40e-06 + 8 -384.6056532960 9.74e-07 + 9 -384.6056539521 7.60e-07 + 10 -384.6056545215 4.88e-07 + 11 -384.6056547835 2.32e-07 + 12 -384.6056548090 1.01e-07 + 13 -384.6056548115 3.68e-08 + 14 -384.6056548117 1.16e-08 + 15 -384.6056548118 4.40e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 467.18s wall 34.00s + = 0.753981982 + SCF energy in the final basis set = -384.6056548118 + Total energy in the final basis set = -384.6056548118 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3833 -19.3433 -19.2405 -10.3198 -10.2719 -10.2704 -10.2614 -1.3277 + -1.1190 -0.9833 -0.8898 -0.8141 -0.7259 -0.6759 -0.6717 -0.6107 + -0.5880 -0.5811 -0.5550 -0.5299 -0.5098 -0.4918 -0.4490 -0.4356 + -0.4238 -0.4097 -0.3982 -0.3968 -0.3873 -0.3524 + -- Virtual -- + 0.0860 0.1123 0.1384 0.1521 0.1569 0.1764 0.1920 0.2029 + 0.2059 0.2100 0.2147 0.2233 0.2519 0.2622 0.2798 0.2975 + 0.3147 0.3215 0.3350 0.3486 0.3792 0.3886 0.4123 0.4372 + 0.4394 0.4523 0.4596 0.4670 0.4882 0.4981 0.5039 0.5094 + 0.5220 0.5242 0.5318 0.5383 0.5458 0.5556 0.5585 0.5725 + 0.5857 0.6054 0.6261 0.6338 0.6435 0.6535 0.6692 0.6911 + 0.7044 0.7196 0.7355 0.7552 0.7847 0.8467 0.8630 0.8878 + 0.9012 0.9148 0.9238 0.9424 0.9707 0.9788 1.0518 1.0772 + 1.0848 1.1192 1.1543 1.1969 1.2134 1.2220 1.2487 1.2575 + 1.2751 1.2931 1.2995 1.3278 1.3787 1.3835 1.4767 1.4834 + 1.5471 1.5620 1.5631 1.6017 1.6352 1.6456 1.6490 1.6557 + 1.6712 1.6866 1.6957 1.7005 1.7223 1.7510 1.7964 1.8113 + 1.8471 1.8595 1.8759 1.9011 1.9164 1.9293 1.9571 1.9755 + 1.9894 2.0252 2.0368 2.0538 2.0687 2.1122 2.1417 2.1541 + 2.1691 2.1788 2.1897 2.2196 2.2736 2.3045 2.3200 2.3349 + 2.3800 2.3911 2.3948 2.4148 2.4338 2.4531 2.4832 2.5118 + 2.5265 2.5434 2.5705 2.5742 2.5813 2.6066 2.6268 2.6545 + 2.6728 2.6882 2.7066 2.7444 2.7480 2.7551 2.7667 2.7754 + 2.7844 2.7929 2.8161 2.8404 2.8562 2.8858 2.8960 2.9130 + 2.9605 3.0007 3.0190 3.0283 3.0695 3.1120 3.1482 3.1589 + 3.1822 3.1977 3.2351 3.2392 3.2617 3.3105 3.3223 3.3411 + 3.3519 3.3917 3.4035 3.4321 3.4561 3.4755 3.5367 3.5428 + 3.5686 3.5875 3.6071 3.6330 3.6742 3.6927 3.7682 3.7808 + 3.8232 3.8360 3.9193 3.9562 3.9798 4.0002 4.0350 4.0568 + 4.1159 4.1685 4.2194 4.2669 4.3029 4.3896 4.4082 4.4784 + 4.5382 4.6136 4.6353 4.6699 4.6943 4.7158 4.7498 4.7765 + 4.7804 4.8093 4.8293 4.8757 4.9694 4.9850 5.1285 5.1630 + 5.1758 5.3562 5.3586 5.4432 5.5671 5.5957 5.6235 5.8430 + 5.8803 6.0141 6.0844 6.1950 6.2192 6.2457 6.3703 6.3841 + 6.3986 6.4279 6.4481 6.4849 6.5525 6.7850 6.8340 6.8790 + 7.0676 7.0930 7.2426 7.2812 7.3725 8.5479 22.4562 22.5222 + 22.5837 22.6129 43.3649 43.7839 43.8753 + + Beta MOs + -- Occupied -- +-19.3757 -19.3250 -19.2405 -10.3198 -10.2719 -10.2703 -10.2612 -1.2992 + -1.1190 -0.9398 -0.8896 -0.8137 -0.7255 -0.6752 -0.6552 -0.5811 + -0.5733 -0.5593 -0.5304 -0.5278 -0.5053 -0.4890 -0.4469 -0.4342 + -0.4233 -0.4038 -0.3953 -0.3757 -0.3525 + -- Virtual -- + -0.0496 0.0881 0.1124 0.1393 0.1525 0.1575 0.1818 0.1976 + 0.2033 0.2076 0.2145 0.2154 0.2240 0.2528 0.2661 0.2804 + 0.2981 0.3160 0.3215 0.3361 0.3500 0.3798 0.3896 0.4125 + 0.4375 0.4438 0.4545 0.4604 0.4676 0.4901 0.5020 0.5055 + 0.5123 0.5227 0.5252 0.5329 0.5408 0.5467 0.5565 0.5598 + 0.5732 0.5867 0.6068 0.6292 0.6397 0.6459 0.6544 0.6699 + 0.6920 0.7110 0.7201 0.7368 0.7566 0.7866 0.8480 0.8685 + 0.8891 0.9015 0.9167 0.9245 0.9441 0.9711 0.9794 1.0523 + 1.0776 1.0856 1.1208 1.1558 1.1984 1.2145 1.2238 1.2503 + 1.2593 1.2759 1.2956 1.3004 1.3418 1.3824 1.3932 1.4777 + 1.4971 1.5477 1.5637 1.5864 1.6040 1.6364 1.6461 1.6519 + 1.6560 1.6723 1.6881 1.6966 1.7025 1.7231 1.7513 1.8028 + 1.8115 1.8479 1.8613 1.8801 1.9024 1.9236 1.9296 1.9586 + 1.9762 1.9895 2.0257 2.0378 2.0558 2.0710 2.1248 2.1477 + 2.1568 2.1721 2.1860 2.2048 2.2273 2.2748 2.3080 2.3216 + 2.3352 2.3853 2.3916 2.3958 2.4154 2.4352 2.4541 2.4838 + 2.5125 2.5290 2.5439 2.5728 2.5752 2.6077 2.6143 2.6335 + 2.6560 2.6741 2.6898 2.7070 2.7473 2.7531 2.7584 2.7689 + 2.7765 2.7918 2.7936 2.8181 2.8419 2.8781 2.8886 2.9016 + 2.9294 2.9615 3.0086 3.0284 3.0309 3.0819 3.1140 3.1531 + 3.1600 3.1827 3.1998 3.2353 3.2400 3.2620 3.3107 3.3228 + 3.3413 3.3521 3.3919 3.4036 3.4323 3.4562 3.4758 3.5372 + 3.5432 3.5688 3.5878 3.6072 3.6333 3.6746 3.6931 3.7709 + 3.7859 3.8234 3.8362 3.9196 3.9564 3.9799 4.0003 4.0351 + 4.0571 4.1160 4.1688 4.2196 4.2671 4.3178 4.3898 4.4085 + 4.4787 4.5389 4.6143 4.6356 4.6711 4.7042 4.7324 4.7504 + 4.7793 4.7994 4.8221 4.8306 4.9092 4.9698 4.9951 5.1289 + 5.2109 5.2269 5.3563 5.3840 5.4432 5.5671 5.6193 5.6497 + 5.8430 5.8803 6.0141 6.1077 6.2403 6.2618 6.2738 6.3984 + 6.4177 6.4310 6.4690 6.4770 6.5176 6.5525 6.7850 6.8491 + 6.8791 7.0676 7.1285 7.2426 7.2910 7.3880 8.5643 22.4564 + 22.5223 22.5837 22.6129 43.3791 43.7970 43.8755 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.166323 0.260633 + 2 O -0.172331 0.733362 + 3 H 0.348342 -0.007701 + 4 H 0.105211 -0.005911 + 5 C -0.346721 0.016523 + 6 C -0.138655 0.000068 + 7 C -0.254720 -0.000343 + 8 C 0.022721 -0.000025 + 9 O -0.475793 0.000033 + 10 H 0.104083 -0.000464 + 11 H 0.113587 0.000375 + 12 H 0.071424 0.000941 + 13 H 0.103303 0.002379 + 14 H 0.110408 0.000113 + 15 H 0.088607 0.000020 + 16 H 0.086014 -0.000003 + 17 H 0.094406 -0.000002 + 18 H 0.306439 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5158 Y 0.0358 Z 0.5641 + Tot 1.6177 + Quadrupole Moments (Debye-Ang) + XX -44.1265 XY 2.7368 YY -44.2531 + XZ -12.5626 YZ -2.3949 ZZ -42.3105 + Octopole Moments (Debye-Ang^2) + XXX -31.7760 XXY 2.0032 XYY 1.9424 + YYY 0.8781 XXZ 3.8976 XYZ 3.2980 + YYZ 1.9537 XZZ -7.5721 YZZ -1.7304 + ZZZ 6.6902 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1144.5353 XXXY 49.1207 XXYY -238.2284 + XYYY -12.0537 YYYY -332.2626 XXXZ -142.3800 + XXYZ -24.4570 XYYZ -8.0581 YYYZ -6.4236 + XXZZ -190.3298 XYZZ 1.5878 YYZZ -70.3736 + XZZZ -21.5337 YZZZ -12.6050 ZZZZ -123.1612 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0018045 0.0038178 0.0013249 0.0012768 -0.0027161 -0.0006049 + 2 0.0050483 0.0020924 -0.0009312 -0.0006019 -0.0030261 -0.0017417 + 3 -0.0019569 0.0039035 -0.0022051 0.0015030 -0.0001074 0.0001275 + 7 8 9 10 11 12 + 1 0.0002522 0.0000105 -0.0000701 -0.0013869 -0.0010092 0.0003459 + 2 0.0004321 0.0001085 0.0001609 -0.0009652 -0.0005200 0.0001140 + 3 0.0006700 -0.0002452 0.0001181 -0.0013929 0.0000318 -0.0004958 + 13 14 15 16 17 18 + 1 0.0003618 -0.0001996 0.0000013 0.0000205 0.0002486 0.0001310 + 2 0.0005248 -0.0004602 -0.0000345 -0.0000955 0.0000181 -0.0001228 + 3 0.0002058 -0.0001589 -0.0002277 0.0001249 0.0000887 0.0000166 + Max gradient component = 5.048E-03 + RMS gradient = 1.405E-03 + Gradient time: CPU 97.81 s wall 6.15 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.025812 + IRC --- Point 1 E = -384.605540 |G| = 0.008275 G.D1 = -0.008275 + IRC --- Point 2 E = -384.605655 |G| = 0.010327 G.D1 = -0.000578 + IRC --- Angle(G1/G2) = 86.79 Deg. Curvature = 0.2982 + IRC --- Minimum along SD direction = 0.027751 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.035467 + IRC --- chosen bisector length : B_len = 0.017734 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4910593404 -1.2837810712 0.4406638706 + 2 O -2.9514194361 -0.6703090047 -0.6274495748 + 3 H -3.0418053768 -0.9680737839 1.1789044106 + 4 H -1.7602382007 0.9622882061 -0.3434428803 + 5 C -0.9541714377 1.6185412842 -0.0167015660 + 6 C 0.2352537802 0.8110354246 0.4812111940 + 7 C 0.8306125038 -0.0946511036 -0.5911572253 + 8 C 2.0484576970 -0.8744326313 -0.1194038666 + 9 O 3.1226091101 -0.0478129760 0.2908618218 + 10 H -0.6905249936 2.2333773093 -0.8775012794 + 11 H -1.3548476537 2.2713452928 0.7599184213 + 12 H -0.0673903065 0.1886375405 1.3318412787 + 13 H 1.0102226902 1.4810022801 0.8559178532 + 14 H 0.0757436031 -0.8074298463 -0.9364121655 + 15 H 1.1067539458 0.5067265095 -1.4661869484 + 16 H 1.7908497373 -1.4743688593 0.7559774267 + 17 H 2.3743326549 -1.5677018840 -0.9047295590 + 18 H 3.4109462705 0.4681633251 -0.4636431676 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 313.46043177 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000120 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6399 shell pairs + There are 34635 function pairs ( 43558 Cartesian) + Smallest overlap matrix eigenvalue = 1.94E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6055668695 4.72e-05 + 2 -384.6056423930 9.80e-06 + 3 -384.6056456147 9.38e-06 + 4 -384.6056477475 2.61e-06 + 5 -384.6056480456 1.44e-06 + 6 -384.6056481569 4.30e-07 + 7 -384.6056481881 1.89e-07 + 8 -384.6056481943 5.01e-08 + 9 -384.6056481948 3.17e-08 + 10 -384.6056481950 2.29e-08 + 11 -384.6056481952 1.93e-08 + 12 -384.6056481955 1.39e-08 + 13 -384.6056481957 7.04e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 377.23s wall 24.00s + = 0.754025460 + SCF energy in the final basis set = -384.6056481957 + Total energy in the final basis set = -384.6056481957 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3832 -19.3448 -19.2405 -10.3197 -10.2718 -10.2703 -10.2615 -1.3217 + -1.1190 -0.9837 -0.8897 -0.8141 -0.7258 -0.6758 -0.6696 -0.6083 + -0.5862 -0.5811 -0.5548 -0.5298 -0.5099 -0.4917 -0.4490 -0.4358 + -0.4238 -0.4103 -0.3988 -0.3980 -0.3882 -0.3523 + -- Virtual -- + 0.0851 0.1123 0.1382 0.1520 0.1566 0.1728 0.1903 0.2031 + 0.2054 0.2096 0.2148 0.2232 0.2515 0.2613 0.2797 0.2975 + 0.3143 0.3215 0.3352 0.3485 0.3794 0.3885 0.4123 0.4368 + 0.4390 0.4520 0.4592 0.4670 0.4880 0.4976 0.5039 0.5095 + 0.5216 0.5247 0.5318 0.5379 0.5460 0.5556 0.5586 0.5727 + 0.5861 0.6055 0.6259 0.6336 0.6434 0.6535 0.6689 0.6911 + 0.7041 0.7196 0.7352 0.7551 0.7848 0.8469 0.8628 0.8881 + 0.9012 0.9147 0.9241 0.9423 0.9705 0.9788 1.0519 1.0772 + 1.0850 1.1194 1.1543 1.1970 1.2133 1.2219 1.2483 1.2557 + 1.2749 1.2927 1.2993 1.3261 1.3778 1.3831 1.4768 1.4839 + 1.5471 1.5606 1.5628 1.6010 1.6341 1.6461 1.6494 1.6554 + 1.6718 1.6874 1.6956 1.7008 1.7225 1.7511 1.7962 1.8114 + 1.8470 1.8585 1.8730 1.8999 1.9125 1.9294 1.9574 1.9754 + 1.9892 2.0250 2.0370 2.0538 2.0679 2.1112 2.1397 2.1534 + 2.1689 2.1759 2.1867 2.2197 2.2737 2.3041 2.3200 2.3350 + 2.3765 2.3911 2.3944 2.4145 2.4332 2.4529 2.4831 2.5120 + 2.5268 2.5432 2.5701 2.5742 2.5808 2.6030 2.6271 2.6549 + 2.6732 2.6867 2.7066 2.7373 2.7474 2.7557 2.7660 2.7753 + 2.7830 2.7923 2.8160 2.8407 2.8528 2.8834 2.8945 2.9080 + 2.9602 3.0001 3.0172 3.0283 3.0692 3.1116 3.1480 3.1588 + 3.1815 3.1973 3.2353 3.2389 3.2613 3.3104 3.3215 3.3409 + 3.3514 3.3918 3.4033 3.4316 3.4564 3.4761 3.5359 3.5430 + 3.5696 3.5864 3.6064 3.6328 3.6742 3.6924 3.7645 3.7785 + 3.8228 3.8361 3.9194 3.9565 3.9803 3.9996 4.0353 4.0570 + 4.1163 4.1683 4.2200 4.2659 4.2895 4.3895 4.4072 4.4827 + 4.5345 4.6134 4.6348 4.6689 4.6945 4.7147 4.7504 4.7790 + 4.7851 4.8089 4.8287 4.8711 4.9689 4.9815 5.1283 5.1643 + 5.1751 5.3554 5.3565 5.4432 5.5671 5.5846 5.6071 5.8432 + 5.8804 6.0142 6.0632 6.1745 6.2183 6.2269 6.3648 6.3778 + 6.3986 6.4250 6.4451 6.4766 6.5525 6.7849 6.8278 6.8791 + 7.0674 7.0775 7.2426 7.2597 7.3582 8.5151 22.4560 22.5231 + 22.5843 22.6121 43.3542 43.7832 43.8752 + + Beta MOs + -- Occupied -- +-19.3757 -19.3265 -19.2405 -10.3197 -10.2718 -10.2703 -10.2613 -1.2933 + -1.1190 -0.9397 -0.8895 -0.8137 -0.7253 -0.6753 -0.6533 -0.5811 + -0.5720 -0.5588 -0.5301 -0.5264 -0.5050 -0.4886 -0.4469 -0.4342 + -0.4231 -0.4036 -0.3953 -0.3772 -0.3524 + -- Virtual -- + -0.0515 0.0873 0.1125 0.1393 0.1524 0.1575 0.1806 0.1959 + 0.2034 0.2071 0.2125 0.2150 0.2237 0.2525 0.2649 0.2803 + 0.2981 0.3155 0.3215 0.3362 0.3499 0.3800 0.3894 0.4126 + 0.4371 0.4434 0.4540 0.4602 0.4676 0.4901 0.5016 0.5054 + 0.5120 0.5224 0.5258 0.5328 0.5404 0.5470 0.5565 0.5600 + 0.5735 0.5870 0.6068 0.6291 0.6394 0.6458 0.6545 0.6696 + 0.6920 0.7108 0.7200 0.7365 0.7564 0.7867 0.8482 0.8683 + 0.8894 0.9015 0.9166 0.9249 0.9440 0.9708 0.9795 1.0525 + 1.0776 1.0858 1.1209 1.1559 1.1984 1.2143 1.2238 1.2497 + 1.2577 1.2759 1.2952 1.3003 1.3404 1.3822 1.3914 1.4777 + 1.4979 1.5478 1.5637 1.5852 1.6032 1.6353 1.6466 1.6521 + 1.6558 1.6728 1.6888 1.6965 1.7029 1.7233 1.7514 1.8026 + 1.8116 1.8480 1.8605 1.8766 1.9018 1.9195 1.9297 1.9587 + 1.9761 1.9893 2.0255 2.0380 2.0557 2.0703 2.1239 2.1467 + 2.1565 2.1719 2.1828 2.2020 2.2260 2.2749 2.3078 2.3215 + 2.3352 2.3818 2.3916 2.3954 2.4151 2.4346 2.4541 2.4837 + 2.5128 2.5292 2.5437 2.5724 2.5753 2.6066 2.6115 2.6334 + 2.6564 2.6744 2.6882 2.7070 2.7461 2.7487 2.7581 2.7674 + 2.7765 2.7908 2.7930 2.8179 2.8424 2.8733 2.8870 2.9011 + 2.9227 2.9614 3.0085 3.0284 3.0286 3.0820 3.1136 3.1527 + 3.1599 3.1820 3.1993 3.2355 3.2397 3.2616 3.3106 3.3220 + 3.3412 3.3516 3.3919 3.4035 3.4319 3.4565 3.4764 3.5365 + 3.5433 3.5698 3.5867 3.6066 3.6331 3.6745 3.6928 3.7689 + 3.7816 3.8230 3.8363 3.9198 3.9566 3.9804 3.9997 4.0354 + 4.0573 4.1164 4.1685 4.2201 4.2663 4.3046 4.3897 4.4076 + 4.4830 4.5352 4.6140 4.6351 4.6700 4.7042 4.7316 4.7510 + 4.7797 4.8063 4.8213 4.8299 4.9049 4.9693 4.9917 5.1287 + 5.2128 5.2264 5.3563 5.3807 5.4432 5.5671 5.6081 5.6331 + 5.8432 5.8804 6.0142 6.0857 6.2196 6.2425 6.2734 6.3984 + 6.4137 6.4249 6.4650 6.4716 6.5122 6.5525 6.7849 6.8432 + 6.8791 7.0675 7.1132 7.2426 7.2701 7.3732 8.5312 22.4562 + 22.5233 22.5843 22.6122 43.3685 43.7964 43.8754 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.170943 0.256454 + 2 O -0.169457 0.736931 + 3 H 0.349584 -0.007696 + 4 H 0.104767 -0.006192 + 5 C -0.347049 0.017330 + 6 C -0.138079 0.000138 + 7 C -0.254797 -0.000366 + 8 C 0.022642 -0.000029 + 9 O -0.475835 0.000034 + 10 H 0.104558 -0.000462 + 11 H 0.113819 0.000367 + 12 H 0.071136 0.000910 + 13 H 0.103501 0.002443 + 14 H 0.110732 0.000119 + 15 H 0.088499 0.000018 + 16 H 0.086186 -0.000003 + 17 H 0.094268 -0.000002 + 18 H 0.306467 0.000004 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.5184 Y 0.0500 Z 0.5533 + Tot 1.6169 + Quadrupole Moments (Debye-Ang) + XX -44.1035 XY 2.7102 YY -44.2709 + XZ -12.5301 YZ -2.3890 ZZ -42.3027 + Octopole Moments (Debye-Ang^2) + XXX -31.8903 XXY 2.0816 XYY 2.0106 + YYY 0.9420 XXZ 3.8311 XYZ 3.2718 + YYZ 1.9474 XZZ -7.6275 YZZ -1.7294 + ZZZ 6.7154 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1143.9875 XXXY 48.9478 XXYY -238.4925 + XYYY -12.2275 YYYY -332.6945 XXXZ -142.2353 + XXYZ -24.3811 XYYZ -8.0454 YYYZ -6.3937 + XXZZ -190.1576 XYZZ 1.6051 YYZZ -70.4432 + XZZZ -21.6496 YZZZ -12.5820 ZZZZ -123.3911 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0039092 0.0008074 -0.0013996 -0.0014373 0.0011043 0.0002681 + 2 -0.0004399 0.0059570 0.0006947 -0.0027587 0.0007593 0.0009573 + 3 0.0012592 -0.0026608 0.0011296 0.0004595 0.0002482 -0.0000695 + 7 8 9 10 11 12 + 1 -0.0002185 0.0001139 -0.0000612 -0.0019615 -0.0009403 0.0000594 + 2 -0.0006429 -0.0000683 0.0001229 -0.0021588 -0.0011233 -0.0008057 + 3 -0.0005804 0.0002725 0.0000831 -0.0000637 -0.0004204 0.0005031 + 13 14 15 16 17 18 + 1 -0.0009177 0.0003549 -0.0001219 0.0000828 0.0002034 0.0001548 + 2 -0.0003858 -0.0000223 -0.0000890 0.0000383 0.0000624 -0.0000971 + 3 -0.0002986 0.0000418 0.0001667 -0.0001073 0.0000261 0.0000110 + Max gradient component = 5.957E-03 + RMS gradient = 1.296E-03 + Gradient time: CPU 97.88 s wall 6.15 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.605655 G.B = -0.007095 + IRC --- bisector search: b = 0.017734 E = -384.605648 G.B = 0.007740 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 8.423810133448690E-003 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4930165615 -1.2822373676 0.4397148570 + 2 O -2.9506963852 -0.6719398996 -0.6254215187 + 3 H -3.0409019083 -0.9686003920 1.1778530860 + 4 H -1.7592895969 0.9632073701 -0.3431764773 + 5 C -0.9554480063 1.6173695901 -0.0168418915 + 6 C 0.2349768112 0.8100792552 0.4812705595 + 7 C 0.8307322787 -0.0942912417 -0.5906858562 + 8 C 2.0484048503 -0.8743551542 -0.1195622018 + 9 O 3.1226186230 -0.0478146234 0.2908633697 + 10 H -0.6901601720 2.2339347509 -0.8778752980 + 11 H -1.3547625075 2.2716278196 0.7600835037 + 12 H -0.0673018746 0.1890018254 1.3314817751 + 13 H 1.0107032961 1.4813305233 0.8561014500 + 14 H 0.0755631113 -0.8075427012 -0.9364703422 + 15 H 1.1068134286 0.5067669891 -1.4663474183 + 16 H 1.7908257332 -1.4744098492 0.7560507878 + 17 H 2.3743376534 -1.5677371607 -0.9047299816 + 18 H 3.4109264735 0.4681662778 -0.4636403594 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 313.57913479 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000120 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6399 shell pairs + There are 34635 function pairs ( 43558 Cartesian) + Smallest overlap matrix eigenvalue = 1.94E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6056621672 2.46e-05 + 2 -384.6056828889 5.13e-06 + 3 -384.6056837790 4.90e-06 + 4 -384.6056843604 1.35e-06 + 5 -384.6056844411 7.54e-07 + 6 -384.6056844713 2.24e-07 + 7 -384.6056844797 9.77e-08 + 8 -384.6056844813 2.54e-08 + 9 -384.6056844814 1.61e-08 + 10 -384.6056844815 1.17e-08 + 11 -384.6056844816 9.80e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 320.10s wall 20.00s + = 0.754002522 + SCF energy in the final basis set = -384.6056844816 + Total energy in the final basis set = -384.6056844816 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3833 -19.3440 -19.2405 -10.3197 -10.2718 -10.2703 -10.2615 -1.3248 + -1.1190 -0.9835 -0.8898 -0.8141 -0.7258 -0.6759 -0.6707 -0.6095 + -0.5872 -0.5811 -0.5549 -0.5299 -0.5099 -0.4918 -0.4490 -0.4357 + -0.4238 -0.4100 -0.3984 -0.3975 -0.3877 -0.3524 + -- Virtual -- + 0.0856 0.1123 0.1383 0.1521 0.1568 0.1748 0.1911 0.2030 + 0.2056 0.2098 0.2147 0.2232 0.2517 0.2618 0.2797 0.2975 + 0.3145 0.3215 0.3351 0.3486 0.3793 0.3885 0.4123 0.4370 + 0.4392 0.4521 0.4594 0.4670 0.4881 0.4979 0.5039 0.5094 + 0.5218 0.5244 0.5318 0.5381 0.5459 0.5556 0.5585 0.5726 + 0.5859 0.6054 0.6260 0.6337 0.6434 0.6535 0.6691 0.6911 + 0.7043 0.7196 0.7354 0.7551 0.7847 0.8468 0.8629 0.8880 + 0.9012 0.9148 0.9239 0.9424 0.9706 0.9788 1.0519 1.0772 + 1.0849 1.1193 1.1543 1.1969 1.2134 1.2220 1.2485 1.2566 + 1.2750 1.2929 1.2994 1.3270 1.3783 1.3833 1.4767 1.4836 + 1.5471 1.5614 1.5629 1.6014 1.6347 1.6458 1.6492 1.6555 + 1.6715 1.6870 1.6957 1.7006 1.7224 1.7510 1.7963 1.8114 + 1.8471 1.8590 1.8745 1.9006 1.9145 1.9294 1.9573 1.9755 + 1.9893 2.0251 2.0369 2.0538 2.0684 2.1117 2.1408 2.1538 + 2.1690 2.1774 2.1882 2.2196 2.2736 2.3043 2.3200 2.3349 + 2.3783 2.3911 2.3946 2.4146 2.4335 2.4530 2.4831 2.5119 + 2.5267 2.5433 2.5703 2.5742 2.5811 2.6049 2.6269 2.6547 + 2.6730 2.6874 2.7066 2.7412 2.7476 2.7554 2.7663 2.7753 + 2.7837 2.7926 2.8160 2.8406 2.8546 2.8848 2.8953 2.9104 + 2.9604 3.0004 3.0181 3.0283 3.0694 3.1118 3.1481 3.1588 + 3.1819 3.1975 3.2352 3.2391 3.2615 3.3105 3.3219 3.3410 + 3.3517 3.3918 3.4034 3.4319 3.4563 3.4758 3.5363 3.5429 + 3.5691 3.5870 3.6067 3.6329 3.6742 3.6926 3.7667 3.7795 + 3.8230 3.8360 3.9194 3.9564 3.9800 3.9999 4.0351 4.0569 + 4.1161 4.1684 4.2197 4.2664 4.2966 4.3896 4.4078 4.4805 + 4.5364 4.6135 4.6350 4.6694 4.6944 4.7153 4.7501 4.7782 + 4.7820 4.8091 4.8290 4.8734 4.9691 4.9832 5.1284 5.1637 + 5.1754 5.3561 5.3573 5.4432 5.5671 5.5904 5.6157 5.8431 + 5.8803 6.0141 6.0744 6.1853 6.2189 6.2367 6.3677 6.3811 + 6.3986 6.4265 6.4468 6.4809 6.5525 6.7849 6.8310 6.8790 + 7.0675 7.0856 7.2426 7.2710 7.3657 8.5324 22.4561 22.5226 + 22.5840 22.6125 43.3597 43.7836 43.8753 + + Beta MOs + -- Occupied -- +-19.3757 -19.3257 -19.2405 -10.3197 -10.2718 -10.2703 -10.2612 -1.2964 + -1.1190 -0.9398 -0.8896 -0.8137 -0.7254 -0.6752 -0.6543 -0.5811 + -0.5727 -0.5591 -0.5302 -0.5272 -0.5051 -0.4888 -0.4469 -0.4342 + -0.4232 -0.4037 -0.3953 -0.3765 -0.3524 + -- Virtual -- + -0.0505 0.0877 0.1124 0.1393 0.1524 0.1575 0.1813 0.1969 + 0.2033 0.2074 0.2136 0.2151 0.2238 0.2527 0.2655 0.2804 + 0.2981 0.3157 0.3215 0.3362 0.3499 0.3798 0.3895 0.4125 + 0.4373 0.4436 0.4543 0.4603 0.4676 0.4901 0.5019 0.5054 + 0.5122 0.5226 0.5255 0.5328 0.5406 0.5469 0.5565 0.5599 + 0.5733 0.5868 0.6068 0.6292 0.6395 0.6458 0.6544 0.6698 + 0.6920 0.7109 0.7201 0.7367 0.7565 0.7867 0.8481 0.8684 + 0.8892 0.9015 0.9167 0.9247 0.9441 0.9710 0.9794 1.0524 + 1.0776 1.0857 1.1208 1.1559 1.1984 1.2144 1.2238 1.2500 + 1.2585 1.2759 1.2954 1.3003 1.3411 1.3823 1.3923 1.4777 + 1.4975 1.5477 1.5637 1.5858 1.6036 1.6359 1.6463 1.6520 + 1.6559 1.6726 1.6884 1.6965 1.7027 1.7232 1.7513 1.8027 + 1.8116 1.8480 1.8610 1.8784 1.9021 1.9217 1.9297 1.9586 + 1.9761 1.9894 2.0256 2.0379 2.0558 2.0707 2.1244 2.1472 + 2.1567 2.1720 2.1845 2.2035 2.2266 2.2748 2.3079 2.3216 + 2.3352 2.3836 2.3916 2.3956 2.4152 2.4349 2.4541 2.4838 + 2.5127 2.5291 2.5438 2.5726 2.5752 2.6073 2.6129 2.6335 + 2.6562 2.6743 2.6890 2.7070 2.7471 2.7511 2.7580 2.7681 + 2.7765 2.7913 2.7933 2.8180 2.8421 2.8760 2.8877 2.9014 + 2.9261 2.9615 3.0085 3.0284 3.0298 3.0819 3.1138 3.1529 + 3.1599 3.1824 3.1996 3.2354 3.2399 3.2618 3.3106 3.3224 + 3.3412 3.3519 3.3919 3.4036 3.4321 3.4564 3.4761 3.5369 + 3.5432 3.5693 3.5873 3.6069 3.6332 3.6746 3.6929 3.7702 + 3.7836 3.8232 3.8363 3.9197 3.9565 3.9802 4.0000 4.0353 + 4.0572 4.1162 4.1687 4.2198 4.2667 4.3116 4.3898 4.4081 + 4.4807 4.5371 4.6142 4.6353 4.6706 4.7042 4.7320 4.7507 + 4.7794 4.8026 4.8217 4.8302 4.9071 4.9695 4.9933 5.1288 + 5.2118 5.2267 5.3563 5.3824 5.4432 5.5671 5.6140 5.6418 + 5.8431 5.8803 6.0141 6.0972 6.2305 6.2527 6.2736 6.3984 + 6.4159 6.4280 6.4671 6.4745 6.5150 6.5525 6.7849 6.8463 + 6.8791 7.0676 7.1212 7.2426 7.2811 7.3810 8.5487 22.4563 + 22.5228 22.5840 22.6125 43.3741 43.7968 43.8755 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.168527 0.258663 + 2 O -0.170964 0.735047 + 3 H 0.348942 -0.007700 + 4 H 0.104999 -0.006044 + 5 C -0.346873 0.016902 + 6 C -0.138380 0.000102 + 7 C -0.254756 -0.000354 + 8 C 0.022683 -0.000027 + 9 O -0.475813 0.000033 + 10 H 0.104307 -0.000463 + 11 H 0.113695 0.000371 + 12 H 0.071286 0.000926 + 13 H 0.103396 0.002409 + 14 H 0.110562 0.000116 + 15 H 0.088555 0.000019 + 16 H 0.086095 -0.000003 + 17 H 0.094340 -0.000002 + 18 H 0.306453 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5171 Y 0.0425 Z 0.5590 + Tot 1.6173 + Quadrupole Moments (Debye-Ang) + XX -44.1156 XY 2.7243 YY -44.2615 + XZ -12.5473 YZ -2.3921 ZZ -42.3068 + Octopole Moments (Debye-Ang^2) + XXX -31.8300 XXY 2.0403 XYY 1.9747 + YYY 0.9082 XXZ 3.8662 XYZ 3.2856 + YYZ 1.9507 XZZ -7.5986 YZZ -1.7300 + ZZZ 6.7022 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1144.2779 XXXY 49.0384 XXYY -238.3535 + XYYY -12.1358 YYYY -332.4676 XXXZ -142.3119 + XXYZ -24.4211 XYYZ -8.0521 YYYZ -6.4096 + XXZZ -190.2474 XYZZ 1.5962 YYZZ -70.4065 + XZZZ -21.5889 YZZZ -12.5942 ZZZZ -123.2701 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0009343 0.0023685 0.0000257 -0.0000258 -0.0008878 -0.0001925 + 2 0.0024098 0.0039560 -0.0001546 -0.0016367 -0.0012183 -0.0004604 + 3 -0.0003910 0.0007328 -0.0006066 0.0010014 0.0000712 0.0000312 + 7 8 9 10 11 12 + 1 0.0000297 0.0000597 -0.0000659 -0.0016601 -0.0009771 0.0002092 + 2 -0.0000785 0.0000246 0.0001429 -0.0015309 -0.0008072 -0.0003239 + 3 0.0000756 0.0000007 0.0001014 -0.0007651 -0.0001833 -0.0000194 + 13 14 15 16 17 18 + 1 -0.0002435 0.0000633 -0.0000572 0.0000500 0.0002271 0.0001423 + 2 0.0000939 -0.0002527 -0.0000603 -0.0000320 0.0000391 -0.0001106 + 3 -0.0000324 -0.0000638 -0.0000404 0.0000147 0.0000589 0.0000139 + Max gradient component = 3.956E-03 + RMS gradient = 8.924E-04 + Gradient time: CPU 98.25 s wall 6.18 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 14 E= -384.605684 |G|= 0.006557 S_lin= 1.3662 S_tot= 1.5194 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.5043260586 -1.3114071843 0.4444473696 + 2 O -2.9793670465 -0.7198259878 -0.6342915161 + 3 H -3.0412135922 -0.9667284867 1.1851958378 + 4 H -1.7589778253 0.9830192029 -0.3552987497 + 5 C -0.9447014583 1.6321174270 -0.0177031999 + 6 C 0.2373068739 0.8156517616 0.4808931056 + 7 C 0.8303724157 -0.0933406516 -0.5916014569 + 8 C 2.0476822304 -0.8746527356 -0.1195705807 + 9 O 3.1234167098 -0.0495440639 0.2896356604 + 10 H -0.6700649292 2.2524659907 -0.8686145191 + 11 H -1.3429352740 2.2813989671 0.7623025963 + 12 H -0.0698338367 0.1929226430 1.3317162828 + 13 H 1.0136506801 1.4801937974 0.8564937695 + 14 H 0.0747972051 -0.8044839095 -0.9356982864 + 15 H 1.1075060379 0.5074967481 -1.4658589535 + 16 H 1.7902199271 -1.4740221009 0.7558730708 + 17 H 2.3715889923 -1.5682108332 -0.9054433347 + 18 H 3.4092041961 0.4695054277 -0.4638090515 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 312.41473097 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000121 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6391 shell pairs + There are 34553 function pairs ( 43460 Cartesian) + Smallest overlap matrix eigenvalue = 1.96E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6057567079 1.03e-04 + 2 -384.6063140291 2.23e-05 + 3 -384.6063658718 1.34e-05 + 4 -384.6063744170 7.90e-06 + 5 -384.6063791382 4.24e-06 + 6 -384.6063814953 2.22e-06 + 7 -384.6063840016 1.64e-06 + 8 -384.6063860178 1.23e-06 + 9 -384.6063877955 7.62e-07 + 10 -384.6063883796 3.07e-07 + 11 -384.6063884535 1.24e-07 + 12 -384.6063884557 5.34e-08 + 13 -384.6063884561 1.73e-08 + 14 -384.6063884561 5.42e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 432.04s wall 27.00s + = 0.754058690 + SCF energy in the final basis set = -384.6063884561 + Total energy in the final basis set = -384.6063884561 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3836 -19.3451 -19.2407 -10.3199 -10.2720 -10.2707 -10.2627 -1.3189 + -1.1192 -0.9832 -0.8900 -0.8145 -0.7260 -0.6760 -0.6682 -0.6061 + -0.5852 -0.5812 -0.5556 -0.5301 -0.5106 -0.4922 -0.4495 -0.4363 + -0.4239 -0.4102 -0.3990 -0.3983 -0.3902 -0.3525 + -- Virtual -- + 0.0840 0.1121 0.1377 0.1517 0.1564 0.1711 0.1893 0.2024 + 0.2048 0.2091 0.2148 0.2231 0.2491 0.2580 0.2789 0.2966 + 0.3131 0.3214 0.3337 0.3474 0.3787 0.3877 0.4123 0.4360 + 0.4383 0.4515 0.4589 0.4666 0.4876 0.4970 0.5034 0.5093 + 0.5209 0.5243 0.5313 0.5368 0.5458 0.5553 0.5580 0.5721 + 0.5849 0.6049 0.6257 0.6322 0.6415 0.6528 0.6682 0.6893 + 0.7010 0.7179 0.7344 0.7516 0.7815 0.8433 0.8568 0.8882 + 0.8997 0.9129 0.9242 0.9399 0.9701 0.9776 1.0518 1.0774 + 1.0840 1.1217 1.1529 1.1974 1.2124 1.2209 1.2468 1.2547 + 1.2739 1.2909 1.2995 1.3244 1.3729 1.3825 1.4756 1.4820 + 1.5472 1.5609 1.5626 1.5988 1.6319 1.6446 1.6485 1.6544 + 1.6712 1.6854 1.6946 1.7012 1.7209 1.7504 1.7889 1.8109 + 1.8462 1.8575 1.8703 1.8978 1.9098 1.9281 1.9541 1.9730 + 1.9875 2.0233 2.0344 2.0522 2.0656 2.1049 2.1322 2.1532 + 2.1668 2.1744 2.1838 2.2170 2.2728 2.3020 2.3190 2.3344 + 2.3741 2.3897 2.3932 2.4140 2.4332 2.4497 2.4800 2.5097 + 2.5263 2.5408 2.5680 2.5742 2.5790 2.5973 2.6266 2.6530 + 2.6721 2.6846 2.7060 2.7320 2.7468 2.7545 2.7651 2.7723 + 2.7826 2.7910 2.8158 2.8370 2.8456 2.8841 2.8870 2.9050 + 2.9601 2.9972 3.0152 3.0277 3.0650 3.1114 3.1435 3.1591 + 3.1809 3.1947 3.2345 3.2367 3.2603 3.3086 3.3196 3.3403 + 3.3511 3.3910 3.4034 3.4312 3.4558 3.4736 3.5353 3.5414 + 3.5674 3.5853 3.6049 3.6318 3.6722 3.6907 3.7596 3.7758 + 3.8215 3.8353 3.9183 3.9567 3.9801 3.9991 4.0347 4.0560 + 4.1160 4.1665 4.2199 4.2644 4.2834 4.3892 4.4056 4.4829 + 4.5286 4.6105 4.6337 4.6677 4.6940 4.7153 4.7504 4.7790 + 4.7881 4.8080 4.8274 4.8682 4.9681 4.9796 5.1266 5.1618 + 5.1763 5.3525 5.3559 5.4426 5.5668 5.5785 5.6002 5.8433 + 5.8798 6.0139 6.0461 6.1659 6.2161 6.2170 6.3530 6.3679 + 6.3984 6.4231 6.4434 6.4699 6.5520 6.7846 6.8241 6.8785 + 7.0668 7.0704 7.2424 7.2493 7.3509 8.5010 22.4534 22.5219 + 22.5837 22.6113 43.3338 43.7783 43.8748 + + Beta MOs + -- Occupied -- +-19.3761 -19.3267 -19.2407 -10.3199 -10.2720 -10.2707 -10.2625 -1.2903 + -1.1192 -0.9389 -0.8898 -0.8142 -0.7257 -0.6756 -0.6520 -0.5812 + -0.5707 -0.5589 -0.5303 -0.5247 -0.5056 -0.4894 -0.4479 -0.4350 + -0.4233 -0.4041 -0.3958 -0.3774 -0.3526 + -- Virtual -- + -0.0520 0.0863 0.1122 0.1389 0.1520 0.1573 0.1799 0.1946 + 0.2028 0.2064 0.2115 0.2150 0.2236 0.2510 0.2609 0.2794 + 0.2973 0.3141 0.3214 0.3348 0.3484 0.3792 0.3885 0.4125 + 0.4365 0.4425 0.4533 0.4598 0.4673 0.4899 0.5008 0.5049 + 0.5116 0.5217 0.5256 0.5321 0.5391 0.5468 0.5562 0.5594 + 0.5728 0.5859 0.6064 0.6290 0.6383 0.6438 0.6537 0.6690 + 0.6903 0.7073 0.7184 0.7358 0.7530 0.7836 0.8460 0.8614 + 0.8893 0.8999 0.9148 0.9248 0.9413 0.9703 0.9782 1.0522 + 1.0777 1.0847 1.1230 1.1544 1.1987 1.2135 1.2229 1.2480 + 1.2568 1.2750 1.2935 1.3004 1.3376 1.3814 1.3873 1.4770 + 1.4963 1.5478 1.5630 1.5874 1.6003 1.6333 1.6451 1.6506 + 1.6547 1.6722 1.6864 1.6956 1.7034 1.7217 1.7507 1.7960 + 1.8111 1.8471 1.8598 1.8736 1.9000 1.9166 1.9284 1.9557 + 1.9736 1.9877 2.0238 2.0355 2.0539 2.0676 2.1209 2.1361 + 2.1561 2.1687 2.1813 2.1992 2.2233 2.2736 2.3060 2.3204 + 2.3346 2.3796 2.3900 2.3940 2.4147 2.4339 2.4510 2.4806 + 2.5105 2.5287 2.5416 2.5710 2.5747 2.6024 2.6089 2.6327 + 2.6545 2.6735 2.6861 2.7064 2.7418 2.7477 2.7566 2.7666 + 2.7734 2.7894 2.7921 2.8176 2.8414 2.8669 2.8864 2.8984 + 2.9139 2.9613 3.0069 3.0237 3.0300 3.0785 3.1135 3.1474 + 3.1600 3.1814 3.1958 3.2347 3.2372 3.2605 3.3088 3.3199 + 3.3405 3.3513 3.3911 3.4036 3.4314 3.4559 3.4738 3.5359 + 3.5416 3.5675 3.5855 3.6050 3.6321 3.6726 3.6910 3.7651 + 3.7778 3.8217 3.8355 3.9186 3.9568 3.9803 3.9992 4.0348 + 4.0562 4.1161 4.1668 4.2200 4.2647 4.2986 4.3894 4.4058 + 4.4831 4.5295 4.6112 4.6340 4.6691 4.7025 4.7328 4.7511 + 4.7794 4.8095 4.8202 4.8288 4.9020 4.9685 4.9900 5.1269 + 5.2104 5.2278 5.3558 5.3777 5.4426 5.5669 5.6020 5.6264 + 5.8433 5.8798 6.0139 6.0689 6.2109 6.2330 6.2710 6.3981 + 6.4036 6.4178 6.4629 6.4694 6.5023 6.5521 6.7846 6.8397 + 6.8785 7.0673 7.1060 7.2425 7.2598 7.3659 8.5172 22.4536 + 22.5220 22.5837 22.6113 43.3484 43.7913 43.8751 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.171715 0.256900 + 2 O -0.168418 0.739947 + 3 H 0.350079 -0.007856 + 4 H 0.103124 -0.005324 + 5 C -0.347105 0.013489 + 6 C -0.138894 0.000241 + 7 C -0.255053 -0.000401 + 8 C 0.023025 -0.000008 + 9 O -0.475820 0.000027 + 10 H 0.105240 -0.000382 + 11 H 0.114106 0.000359 + 12 H 0.071067 0.000852 + 13 H 0.103587 0.002038 + 14 H 0.111142 0.000097 + 15 H 0.088584 0.000024 + 16 H 0.086346 -0.000007 + 17 H 0.094249 -0.000001 + 18 H 0.306456 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.4711 Y 0.1317 Z 0.5684 + Tot 1.5826 + Quadrupole Moments (Debye-Ang) + XX -44.3501 XY 2.5229 YY -44.3552 + XZ -12.5587 YZ -2.3997 ZZ -42.2949 + Octopole Moments (Debye-Ang^2) + XXX -30.7492 XXY 3.0895 XYY 2.5845 + YYY 2.0891 XXZ 4.0291 XYZ 3.3032 + YYZ 1.9797 XZZ -7.4634 YZZ -1.4023 + ZZZ 6.8784 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1154.5985 XXXY 42.9328 XXYY -241.8089 + XYYY -16.8465 YYYY -339.5671 XXXZ -142.6923 + XXYZ -24.6071 XYYZ -8.1722 YYYZ -6.5870 + XXZZ -191.3395 XYZZ 0.1034 YYZZ -71.7756 + XZZZ -22.1360 YZZZ -12.8805 ZZZZ -123.7234 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0071774 -0.0013454 -0.0034627 -0.0033264 0.0037934 0.0010114 + 2 -0.0038955 0.0066094 0.0020646 -0.0036284 0.0033046 0.0031210 + 3 0.0016580 -0.0058222 0.0038616 -0.0004528 0.0003562 -0.0001792 + 7 8 9 10 11 12 + 1 -0.0005136 0.0001982 0.0000037 -0.0019191 -0.0005669 -0.0001460 + 2 -0.0012389 -0.0002647 0.0000646 -0.0026505 -0.0012803 -0.0014000 + 3 -0.0015865 0.0005735 0.0000927 0.0010911 -0.0006342 0.0012643 + 13 14 15 16 17 18 + 1 -0.0019170 0.0007420 -0.0002215 0.0001622 0.0001480 0.0001822 + 2 -0.0010822 0.0002963 -0.0002208 0.0001186 0.0000969 -0.0000148 + 3 -0.0007739 0.0002180 0.0005774 -0.0002347 -0.0000102 0.0000010 + Max gradient component = 7.177E-03 + RMS gradient = 2.236E-03 + Gradient time: CPU 97.27 s wall 6.12 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.605684 |G| = 0.006557 G.D1 = -0.006557 + IRC --- Point 2 E = -384.606388 |G| = 0.016431 G.D1 = -0.002759 + IRC --- Angle(G1/G2) = 80.33 Deg. Curvature = 0.0253 + IRC --- Minimum along SD direction = 0.258946 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.193505 + IRC --- chosen bisector length : B_len = 0.096753 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.5160073839 -1.2874131016 0.4380763943 + 2 O -2.9617820940 -0.7118471904 -0.6157935963 + 3 H -3.0326940672 -0.9726513095 1.1721973065 + 4 H -1.7510990962 0.9818771783 -0.3481439663 + 5 C -0.9592371371 1.6167615556 -0.0181329303 + 6 C 0.2336988389 0.8053272285 0.4815146740 + 7 C 0.8317928112 -0.0908235322 -0.5873116079 + 8 C 2.0475647179 -0.8738647018 -0.1209514907 + 9 O 3.1230086146 -0.0488354710 0.2900255200 + 10 H -0.6754773040 2.2496023452 -0.8758803777 + 11 H -1.3474796793 2.2796058988 0.7627247648 + 12 H -0.0682151019 0.1943437817 1.3285451947 + 13 H 1.0168071500 1.4833759863 0.8581669584 + 14 H 0.0733879788 -0.8067288741 -0.9366108260 + 15 H 1.1076947582 0.5076651431 -1.4674978673 + 16 H 1.7901310135 -1.4745024684 0.7565289304 + 17 H 2.3726059161 -1.5682080442 -0.9050619509 + 18 H 3.4096253117 0.4688715876 -0.4637270857 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 313.79249684 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000121 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6393 shell pairs + There are 34561 function pairs ( 43469 Cartesian) + Smallest overlap matrix eigenvalue = 1.94E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6028705935 2.13e-04 + 2 -384.6043924836 4.93e-05 + 3 -384.6044506254 4.83e-05 + 4 -384.6045064613 1.17e-05 + 5 -384.6045120326 5.69e-06 + 6 -384.6045138314 1.72e-06 + 7 -384.6045144155 9.05e-07 + 8 -384.6045146700 4.65e-07 + 9 -384.6045147649 3.83e-07 + 10 -384.6045148561 2.99e-07 + 11 -384.6045149552 1.73e-07 + 12 -384.6045149800 6.38e-08 + 13 -384.6045149817 2.31e-08 + 14 -384.6045149818 8.42e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 434.79s wall 28.00s + = 0.753869279 + SCF energy in the final basis set = -384.6045149818 + Total energy in the final basis set = -384.6045149818 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3831 -19.3390 -19.2406 -10.3200 -10.2725 -10.2708 -10.2620 -1.3446 + -1.1192 -0.9839 -0.8905 -0.8142 -0.7265 -0.6790 -0.6753 -0.6171 + -0.5926 -0.5813 -0.5557 -0.5303 -0.5101 -0.4925 -0.4494 -0.4352 + -0.4241 -0.4080 -0.3977 -0.3923 -0.3854 -0.3528 + -- Virtual -- + 0.0891 0.1121 0.1383 0.1524 0.1569 0.1812 0.1966 0.2019 + 0.2069 0.2140 0.2154 0.2238 0.2524 0.2636 0.2798 0.2970 + 0.3152 0.3213 0.3338 0.3480 0.3782 0.3886 0.4122 0.4376 + 0.4416 0.4535 0.4613 0.4668 0.4884 0.4994 0.5038 0.5093 + 0.5223 0.5231 0.5316 0.5396 0.5447 0.5551 0.5579 0.5713 + 0.5844 0.6050 0.6263 0.6335 0.6426 0.6528 0.6702 0.6899 + 0.7034 0.7187 0.7358 0.7539 0.7825 0.8445 0.8599 0.8866 + 0.9001 0.9142 0.9224 0.9414 0.9711 0.9781 1.0513 1.0774 + 1.0836 1.1203 1.1534 1.1971 1.2134 1.2212 1.2491 1.2633 + 1.2748 1.2938 1.3004 1.3317 1.3794 1.3848 1.4755 1.4808 + 1.5469 1.5626 1.5684 1.6030 1.6374 1.6429 1.6462 1.6561 + 1.6681 1.6821 1.6955 1.6996 1.7211 1.7505 1.7924 1.8107 + 1.8465 1.8617 1.8842 1.9024 1.9265 1.9289 1.9546 1.9745 + 1.9890 2.0250 2.0347 2.0527 2.0694 2.1114 2.1406 2.1553 + 2.1672 2.1874 2.2010 2.2194 2.2732 2.3035 2.3189 2.3344 + 2.3873 2.3913 2.3973 2.4156 2.4354 2.4522 2.4821 2.5094 + 2.5255 2.5427 2.5704 2.5738 2.5819 2.6183 2.6250 2.6514 + 2.6712 2.6930 2.7065 2.7472 2.7502 2.7626 2.7730 2.7773 + 2.7891 2.7946 2.8167 2.8384 2.8610 2.8882 2.8976 2.9345 + 2.9611 3.0008 3.0242 3.0283 3.0688 3.1131 3.1462 3.1590 + 3.1842 3.1969 3.2341 3.2381 3.2624 3.3105 3.3233 3.3416 + 3.3536 3.3908 3.4039 3.4337 3.4547 3.4717 3.5383 3.5413 + 3.5638 3.5908 3.6087 3.6328 3.6732 3.6935 3.7704 3.8002 + 3.8238 3.8348 3.9182 3.9552 3.9777 4.0018 4.0340 4.0557 + 4.1146 4.1678 4.2177 4.2688 4.3356 4.3886 4.4096 4.4626 + 4.5479 4.6118 4.6376 4.6728 4.6938 4.7202 4.7469 4.7611 + 4.7789 4.8108 4.8314 4.8929 4.9707 5.0006 5.1283 5.1577 + 5.1793 5.3563 5.3688 5.4432 5.5669 5.6268 5.6717 5.8426 + 5.8801 6.0140 6.1564 6.2196 6.2489 6.2950 6.3801 6.3979 + 6.4008 6.4395 6.4527 6.5066 6.5521 6.7852 6.8545 6.8788 + 7.0677 7.1366 7.2427 7.3437 7.4104 8.6298 22.4551 22.5180 + 22.5815 22.6150 43.3861 43.7787 43.8756 + + Beta MOs + -- Occupied -- +-19.3752 -19.3210 -19.2406 -10.3200 -10.2725 -10.2708 -10.2618 -1.3162 + -1.1192 -0.9418 -0.8903 -0.8138 -0.7261 -0.6754 -0.6605 -0.5813 + -0.5767 -0.5609 -0.5331 -0.5299 -0.5066 -0.4905 -0.4477 -0.4343 + -0.4238 -0.4044 -0.3953 -0.3713 -0.3528 + -- Virtual -- + -0.0440 0.0909 0.1122 0.1389 0.1528 0.1572 0.1831 0.1993 + 0.2022 0.2075 0.2145 0.2214 0.2290 0.2533 0.2684 0.2806 + 0.2977 0.3167 0.3213 0.3350 0.3495 0.3787 0.3896 0.4123 + 0.4381 0.4451 0.4562 0.4618 0.4674 0.4897 0.5025 0.5056 + 0.5135 0.5233 0.5238 0.5330 0.5421 0.5456 0.5561 0.5592 + 0.5722 0.5854 0.6063 0.6291 0.6401 0.6448 0.6537 0.6708 + 0.6909 0.7093 0.7193 0.7373 0.7556 0.7844 0.8463 0.8649 + 0.8878 0.9004 0.9161 0.9230 0.9429 0.9714 0.9787 1.0518 + 1.0777 1.0844 1.1217 1.1548 1.1984 1.2145 1.2231 1.2511 + 1.2651 1.2755 1.2963 1.3012 1.3443 1.3828 1.3969 1.4774 + 1.4933 1.5474 1.5636 1.5923 1.6050 1.6389 1.6435 1.6492 + 1.6564 1.6693 1.6834 1.6963 1.7012 1.7217 1.7507 1.7995 + 1.8109 1.8471 1.8629 1.8900 1.9029 1.9283 1.9339 1.9566 + 1.9751 1.9892 2.0255 2.0356 2.0547 2.0712 2.1262 2.1434 + 2.1572 2.1696 2.1967 2.2092 2.2351 2.2742 2.3072 2.3203 + 2.3346 2.3895 2.3925 2.4000 2.4172 2.4363 2.4531 2.4827 + 2.5102 2.5278 2.5433 2.5729 2.5747 2.6077 2.6249 2.6340 + 2.6529 2.6730 2.6948 2.7071 2.7476 2.7510 2.7646 2.7749 + 2.7850 2.7936 2.7967 2.8191 2.8398 2.8847 2.8945 2.9018 + 2.9503 2.9619 3.0079 3.0276 3.0378 3.0800 3.1151 3.1514 + 3.1602 3.1846 3.1986 3.2343 3.2390 3.2627 3.3106 3.3237 + 3.3418 3.3538 3.3909 3.4041 3.4339 3.4548 3.4720 3.5387 + 3.5417 3.5639 3.5910 3.6088 3.6331 3.6735 3.6938 3.7708 + 3.8080 3.8242 3.8350 3.9185 3.9553 3.9778 4.0019 4.0341 + 4.0559 4.1146 4.1680 4.2178 4.2690 4.3500 4.3887 4.4099 + 4.4628 4.5487 4.6128 4.6379 4.6742 4.7034 4.7358 4.7486 + 4.7775 4.7839 4.8256 4.8327 4.9244 4.9713 5.0111 5.1286 + 5.2043 5.2296 5.3564 5.3954 5.4432 5.5670 5.6508 5.6982 + 5.8426 5.8801 6.0140 6.1840 6.2726 6.2942 6.3142 6.3987 + 6.4223 6.4454 6.4841 6.4878 6.5308 6.5522 6.7852 6.8687 + 6.8788 7.0677 7.1712 7.2427 7.3515 7.4274 8.6470 22.4553 + 22.5181 22.5815 22.6150 43.4002 43.7919 43.8758 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.152208 0.271735 + 2 O -0.180199 0.725377 + 3 H 0.343643 -0.007466 + 4 H 0.105867 -0.004691 + 5 C -0.345881 0.012254 + 6 C -0.140964 0.000137 + 7 C -0.254863 -0.000374 + 8 C 0.023375 -0.000003 + 9 O -0.475586 0.000025 + 10 H 0.102978 -0.000422 + 11 H 0.113236 0.000394 + 12 H 0.072633 0.000953 + 13 H 0.102620 0.001987 + 14 H 0.109561 0.000072 + 15 H 0.089056 0.000027 + 16 H 0.085509 -0.000008 + 17 H 0.094906 -0.000002 + 18 H 0.306317 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.4772 Y 0.0447 Z 0.6021 + Tot 1.5958 + Quadrupole Moments (Debye-Ang) + XX -44.3431 XY 2.6918 YY -44.2527 + XZ -12.6645 YZ -2.4161 ZZ -42.3271 + Octopole Moments (Debye-Ang^2) + XXX -30.7130 XXY 2.3588 XYY 2.0732 + YYY 1.3515 XXZ 4.1536 XYZ 3.3928 + YYZ 1.9876 XZZ -7.2989 YZZ -1.5477 + ZZZ 6.6770 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1152.4761 XXXY 46.1105 XXYY -239.3327 + XYYY -14.2470 YYYY -334.8440 XXXZ -142.8293 + XXYZ -24.7826 XYYZ -8.1604 YYYZ -6.5626 + XXZZ -191.5753 XYZZ 0.6628 YYZZ -70.9277 + XZZZ -21.3493 YZZZ -12.8013 ZZZZ -122.6556 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0222157 0.0126174 0.0123673 0.0101043 -0.0148295 -0.0038771 + 2 0.0232352 -0.0099198 -0.0080462 0.0065876 -0.0149116 -0.0103217 + 3 -0.0076728 0.0235681 -0.0161494 0.0048641 -0.0012489 0.0007551 + 7 8 9 10 11 12 + 1 0.0021387 -0.0002428 -0.0001135 0.0007459 -0.0009920 0.0013555 + 2 0.0038770 0.0006479 0.0002992 0.0030524 0.0014541 0.0031644 + 3 0.0047083 -0.0020625 0.0001008 -0.0054410 0.0014074 -0.0037685 + 13 14 15 16 17 18 + 1 0.0045039 -0.0021054 0.0003768 -0.0001760 0.0003275 0.0000149 + 2 0.0035032 -0.0019158 0.0001228 -0.0005443 -0.0000356 -0.0002488 + 3 0.0017772 -0.0008156 -0.0014621 0.0009086 0.0003835 0.0001477 + Max gradient component = 2.357E-02 + RMS gradient = 7.799E-03 + Gradient time: CPU 97.25 s wall 6.11 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.606388 G.B = -0.010599 + IRC --- bisector search: b = 0.096753 E = -384.604515 G.B = 0.050888 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.711231263590888E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.5063920947 -1.3071634330 0.4433205570 + 2 O -2.9762568561 -0.7184148052 -0.6310198523 + 3 H -3.0397067730 -0.9677760361 1.1828968320 + 4 H -1.7575843414 0.9828172169 -0.3540333077 + 5 C -0.9472723341 1.6294014865 -0.0177792049 + 6 C 0.2366687331 0.8138256967 0.4810030403 + 7 C 0.8306236362 -0.0928954573 -0.5908427260 + 8 C 2.0476614464 -0.8745133587 -0.1198148175 + 9 O 3.1233445314 -0.0494187375 0.2897046135 + 10 H -0.6710221974 2.2519595075 -0.8698996067 + 11 H -1.3437390274 2.2810818332 0.7623772638 + 12 H -0.0695475366 0.1931739949 1.3311554233 + 13 H 1.0142089541 1.4807566203 0.8567897007 + 14 H 0.0745479601 -0.8048809687 -0.9358596841 + 15 H 1.1075394162 0.5075265315 -1.4661488226 + 16 H 1.7902042012 -1.4741070618 0.7559890705 + 17 H 2.3717688521 -1.5682103400 -0.9053758806 + 18 H 3.4092786774 0.4693933226 -0.4637945545 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 312.65458454 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000121 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6391 shell pairs + There are 34553 function pairs ( 43460 Cartesian) + Smallest overlap matrix eigenvalue = 1.96E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6053634931 1.78e-04 + 2 -384.6063979984 4.10e-05 + 3 -384.6064344641 4.19e-05 + 4 -384.6064764910 1.03e-05 + 5 -384.6064807558 4.77e-06 + 6 -384.6064820935 1.48e-06 + 7 -384.6064825247 7.93e-07 + 8 -384.6064827161 3.91e-07 + 9 -384.6064827792 3.20e-07 + 10 -384.6064828363 2.57e-07 + 11 -384.6064829101 1.64e-07 + 12 -384.6064829369 6.97e-08 + 13 -384.6064829397 2.62e-08 + 14 -384.6064829399 9.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 432.03s wall 27.00s + = 0.754024298 + SCF energy in the final basis set = -384.6064829399 + Total energy in the final basis set = -384.6064829399 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3835 -19.3440 -19.2407 -10.3199 -10.2721 -10.2708 -10.2626 -1.3233 + -1.1192 -0.9832 -0.8901 -0.8144 -0.7261 -0.6760 -0.6700 -0.6080 + -0.5865 -0.5812 -0.5556 -0.5301 -0.5105 -0.4923 -0.4494 -0.4361 + -0.4239 -0.4098 -0.3985 -0.3976 -0.3895 -0.3526 + -- Virtual -- + 0.0850 0.1121 0.1379 0.1518 0.1566 0.1740 0.1903 0.2024 + 0.2051 0.2092 0.2147 0.2231 0.2499 0.2587 0.2791 0.2967 + 0.3134 0.3214 0.3337 0.3475 0.3786 0.3879 0.4123 0.4366 + 0.4387 0.4518 0.4593 0.4666 0.4878 0.4974 0.5035 0.5093 + 0.5213 0.5240 0.5313 0.5372 0.5456 0.5553 0.5580 0.5719 + 0.5848 0.6049 0.6258 0.6324 0.6417 0.6528 0.6685 0.6894 + 0.7014 0.7180 0.7346 0.7519 0.7817 0.8436 0.8572 0.8879 + 0.8998 0.9131 0.9239 0.9402 0.9702 0.9777 1.0517 1.0774 + 1.0839 1.1215 1.1530 1.1973 1.2127 1.2209 1.2473 1.2559 + 1.2741 1.2914 1.2996 1.3256 1.3741 1.3827 1.4755 1.4816 + 1.5472 1.5616 1.5632 1.5996 1.6329 1.6444 1.6481 1.6547 + 1.6707 1.6848 1.6948 1.7009 1.7208 1.7504 1.7895 1.8109 + 1.8464 1.8585 1.8727 1.8990 1.9127 1.9282 1.9542 1.9733 + 1.9878 2.0236 2.0345 2.0524 2.0664 2.1060 2.1340 2.1536 + 2.1669 2.1773 2.1861 2.2172 2.2728 2.3023 2.3192 2.3344 + 2.3770 2.3899 2.3933 2.4142 2.4338 2.4499 2.4803 2.5097 + 2.5262 2.5411 2.5684 2.5742 2.5797 2.6010 2.6264 2.6528 + 2.6720 2.6858 2.7061 2.7379 2.7472 2.7541 2.7655 2.7725 + 2.7835 2.7915 2.8158 2.8380 2.8475 2.8850 2.8908 2.9073 + 2.9603 2.9980 3.0165 3.0277 3.0657 3.1118 3.1439 3.1591 + 3.1815 3.1951 3.2344 3.2369 3.2606 3.3090 3.3202 3.3405 + 3.3515 3.3909 3.4035 3.4316 3.4556 3.4733 3.5360 3.5413 + 3.5668 3.5862 3.6055 3.6320 3.6724 3.6911 3.7644 3.7771 + 3.8219 3.8352 3.9183 3.9564 3.9797 3.9996 4.0345 4.0560 + 4.1158 4.1669 4.2194 4.2652 4.2936 4.3894 4.4064 4.4794 + 4.5318 4.6106 4.6341 4.6685 4.6938 4.7159 4.7498 4.7783 + 4.7834 4.8085 4.8280 4.8717 4.9686 4.9823 5.1269 5.1612 + 5.1768 5.3551 5.3562 5.4427 5.5669 5.5869 5.6124 5.8431 + 5.8799 6.0139 6.0658 6.1810 6.2169 6.2312 6.3574 6.3739 + 6.3985 6.4254 6.4458 6.4762 6.5521 6.7847 6.8291 6.8785 + 7.0673 7.0813 7.2426 7.2660 7.3616 8.5252 22.4536 22.5211 + 22.5833 22.6119 43.3427 43.7791 43.8750 + + Beta MOs + -- Occupied -- +-19.3759 -19.3257 -19.2407 -10.3199 -10.2721 -10.2707 -10.2624 -1.2948 + -1.1192 -0.9393 -0.8899 -0.8141 -0.7257 -0.6755 -0.6536 -0.5812 + -0.5717 -0.5593 -0.5304 -0.5259 -0.5058 -0.4896 -0.4478 -0.4349 + -0.4234 -0.4042 -0.3957 -0.3764 -0.3526 + -- Virtual -- + -0.0506 0.0871 0.1122 0.1389 0.1522 0.1574 0.1810 0.1960 + 0.2027 0.2068 0.2129 0.2150 0.2237 0.2515 0.2620 0.2796 + 0.2973 0.3145 0.3214 0.3348 0.3485 0.3791 0.3887 0.4124 + 0.4369 0.4430 0.4538 0.4601 0.4673 0.4899 0.5013 0.5050 + 0.5118 0.5220 0.5252 0.5322 0.5396 0.5466 0.5562 0.5593 + 0.5726 0.5858 0.6064 0.6290 0.6386 0.6440 0.6537 0.6693 + 0.6904 0.7076 0.7185 0.7361 0.7535 0.7837 0.8461 0.8619 + 0.8891 0.9000 0.9151 0.9244 0.9416 0.9705 0.9783 1.0522 + 1.0777 1.0846 1.1228 1.1544 1.1987 1.2138 1.2229 1.2487 + 1.2579 1.2751 1.2940 1.3005 1.3387 1.3817 1.3888 1.4771 + 1.4956 1.5477 1.5631 1.5882 1.6011 1.6343 1.6449 1.6505 + 1.6550 1.6717 1.6859 1.6957 1.7030 1.7216 1.7507 1.7967 + 1.8111 1.8472 1.8605 1.8766 1.9006 1.9197 1.9285 1.9558 + 1.9739 1.9879 2.0241 2.0355 2.0540 2.0683 2.1219 2.1376 + 2.1563 2.1689 2.1843 2.2012 2.2247 2.2737 2.3062 2.3206 + 2.3346 2.3824 2.3902 2.3941 2.4150 2.4346 2.4511 2.4809 + 2.5105 2.5285 2.5419 2.5715 2.5747 2.6050 2.6105 2.6328 + 2.6542 2.6734 2.6874 2.7065 2.7454 2.7495 2.7565 2.7673 + 2.7736 2.7901 2.7925 2.8176 2.8410 2.8715 2.8868 2.8991 + 2.9194 2.9614 3.0071 3.0250 3.0306 3.0788 3.1139 3.1481 + 3.1600 3.1819 3.1963 3.2346 3.2376 3.2609 3.3091 3.3206 + 3.3407 3.3517 3.3911 3.4037 3.4318 3.4557 3.4735 3.5365 + 3.5416 3.5669 3.5865 3.6056 3.6322 3.6727 3.6913 3.7684 + 3.7808 3.8221 3.8354 3.9186 3.9566 3.9798 3.9997 4.0346 + 4.0562 4.1158 4.1671 4.2196 4.2655 4.3087 4.3895 4.4067 + 4.4796 4.5327 4.6114 4.6344 4.6700 4.7025 4.7330 4.7507 + 4.7790 4.8045 4.8210 4.8294 4.9054 4.9690 4.9925 5.1273 + 5.2095 5.2280 5.3559 5.3807 5.4427 5.5669 5.6105 5.6386 + 5.8431 5.8799 6.0139 6.0893 6.2262 6.2478 6.2714 6.3983 + 6.4067 6.4233 6.4659 6.4736 6.5068 6.5521 6.7847 6.8445 + 6.8785 7.0674 7.1170 7.2426 7.2762 7.3768 8.5415 22.4538 + 22.5212 22.5833 22.6119 43.3573 43.7921 43.8752 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.168428 0.259637 + 2 O -0.170497 0.737274 + 3 H 0.349099 -0.007795 + 4 H 0.103635 -0.005203 + 5 C -0.346868 0.013252 + 6 C -0.139235 0.000225 + 7 C -0.255021 -0.000397 + 8 C 0.023086 -0.000007 + 9 O -0.475779 0.000027 + 10 H 0.104822 -0.000389 + 11 H 0.113933 0.000365 + 12 H 0.071328 0.000869 + 13 H 0.103412 0.002029 + 14 H 0.110858 0.000093 + 15 H 0.088663 0.000025 + 16 H 0.086196 -0.000007 + 17 H 0.094364 -0.000001 + 18 H 0.306432 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.4723 Y 0.1162 Z 0.5745 + Tot 1.5847 + Quadrupole Moments (Debye-Ang) + XX -44.3495 XY 2.5528 YY -44.3375 + XZ -12.5780 YZ -2.4032 ZZ -42.3004 + Octopole Moments (Debye-Ang^2) + XXX -30.7385 XXY 2.9611 XYY 2.4939 + YYY 1.9571 XXZ 4.0533 XYZ 3.3209 + YYZ 1.9817 XZZ -7.4350 YZZ -1.4282 + ZZZ 6.8432 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1154.2450 XXXY 43.4908 XXYY -241.3688 + XYYY -16.3847 YYYY -338.7284 XXXZ -142.7241 + XXYZ -24.6438 XYYZ -8.1716 YYYZ -6.5842 + XXZZ -191.3789 XYZZ 0.2031 YYZZ -71.6238 + XZZZ -21.9971 YZZZ -12.8674 ZZZZ -123.5304 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0023156 0.0009434 -0.0008197 -0.0011142 0.0006614 0.0001105 + 2 0.0005703 0.0039829 0.0003114 -0.0019572 0.0002025 0.0007340 + 3 0.0002743 -0.0011562 0.0005877 0.0004162 0.0001967 -0.0000551 + 7 8 9 10 11 12 + 1 -0.0000293 0.0001209 -0.0000170 -0.0014409 -0.0006478 0.0001128 + 2 -0.0003322 -0.0001027 0.0001064 -0.0016138 -0.0008038 -0.0006067 + 3 -0.0004776 0.0001063 0.0000940 -0.0001143 -0.0002760 0.0004019 + 13 14 15 16 17 18 + 1 -0.0007430 0.0002285 -0.0001155 0.0001020 0.0001796 0.0001527 + 2 -0.0002475 -0.0001027 -0.0001585 0.0000005 0.0000736 -0.0000563 + 3 -0.0003020 0.0000327 0.0002162 -0.0000313 0.0000595 0.0000271 + Max gradient component = 3.983E-03 + RMS gradient = 8.497E-04 + Gradient time: CPU 97.34 s wall 6.12 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 15 E= -384.606483 |G|= 0.006244 S_lin= 1.4968 S_tot= 1.6589 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.5358281109 -1.3144127048 0.4398342101 + 2 O -2.9882489414 -0.7690448974 -0.6163219762 + 3 H -3.0292871826 -0.9717351059 1.1754265212 + 4 H -1.7434213163 1.0076969105 -0.3593244417 + 5 C -0.9556802148 1.6268268840 -0.0202801536 + 6 C 0.2352646092 0.8044952970 0.4817037349 + 7 C 0.8309960593 -0.0886720220 -0.5847717656 + 8 C 2.0461251263 -0.8732075993 -0.1211664975 + 9 O 3.1235601749 -0.0507707847 0.2885096349 + 10 H -0.6527056544 2.2724745018 -0.8684463781 + 11 H -1.3355042717 2.2913002028 0.7658854178 + 12 H -0.0709810630 0.2008863965 1.3260468375 + 13 H 1.0236536547 1.4839026945 0.8606281318 + 14 H 0.0716431327 -0.8035752263 -0.9362749559 + 15 H 1.1090079667 0.5095411614 -1.4688973109 + 16 H 1.7889078730 -1.4741132430 0.7563875850 + 17 H 2.3694854788 -1.5691457355 -0.9061320896 + 18 H 3.4073379271 0.4701092824 -0.4641384600 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 313.05355797 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000123 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6388 shell pairs + There are 34530 function pairs ( 43433 Cartesian) + Smallest overlap matrix eigenvalue = 1.96E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6015786944 2.43e-04 + 2 -384.6037399339 5.25e-05 + 3 -384.6038437870 4.89e-05 + 4 -384.6039043561 1.34e-05 + 5 -384.6039141260 7.28e-06 + 6 -384.6039184989 2.81e-06 + 7 -384.6039213629 1.93e-06 + 8 -384.6039235666 1.38e-06 + 9 -384.6039250630 1.07e-06 + 10 -384.6039260399 6.38e-07 + 11 -384.6039263780 2.25e-07 + 12 -384.6039264016 7.06e-08 + 13 -384.6039264026 2.93e-08 + 14 -384.6039264027 9.46e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 440.51s wall 28.00s + = 0.753848692 + SCF energy in the final basis set = -384.6039264027 + Total energy in the final basis set = -384.6039264027 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3835 -19.3370 -19.2409 -10.3204 -10.2732 -10.2715 -10.2631 -1.3502 + -1.1196 -0.9828 -0.8911 -0.8144 -0.7272 -0.6803 -0.6758 -0.6187 + -0.5940 -0.5815 -0.5567 -0.5308 -0.5108 -0.4936 -0.4501 -0.4349 + -0.4246 -0.4074 -0.3975 -0.3900 -0.3854 -0.3532 + -- Virtual -- + 0.0890 0.1117 0.1377 0.1523 0.1565 0.1815 0.1968 0.2009 + 0.2065 0.2139 0.2181 0.2248 0.2518 0.2622 0.2794 0.2960 + 0.3147 0.3209 0.3316 0.3467 0.3772 0.3882 0.4120 0.4375 + 0.4414 0.4536 0.4614 0.4662 0.4878 0.4996 0.5034 0.5091 + 0.5208 0.5233 0.5310 0.5383 0.5437 0.5542 0.5572 0.5700 + 0.5828 0.6041 0.6257 0.6324 0.6407 0.6527 0.6707 0.6876 + 0.7010 0.7168 0.7351 0.7508 0.7788 0.8388 0.8557 0.8859 + 0.8986 0.9124 0.9217 0.9394 0.9711 0.9771 1.0511 1.0774 + 1.0823 1.1227 1.1520 1.1975 1.2127 1.2201 1.2484 1.2635 + 1.2738 1.2926 1.3010 1.3320 1.3766 1.3844 1.4736 1.4791 + 1.5471 1.5615 1.5713 1.6029 1.6361 1.6413 1.6451 1.6557 + 1.6659 1.6791 1.6951 1.6995 1.7195 1.7498 1.7825 1.8102 + 1.8455 1.8620 1.8856 1.9019 1.9259 1.9303 1.9508 1.9720 + 1.9881 2.0230 2.0318 2.0503 2.0666 2.1065 2.1363 2.1555 + 2.1638 2.1899 2.2000 2.2206 2.2725 2.3023 2.3177 2.3337 + 2.3855 2.3911 2.3976 2.4151 2.4365 2.4496 2.4802 2.5062 + 2.5237 2.5406 2.5686 2.5732 2.5826 2.6161 2.6236 2.6474 + 2.6698 2.6942 2.7058 2.7442 2.7488 2.7631 2.7703 2.7818 + 2.7904 2.7961 2.8165 2.8371 2.8563 2.8861 2.8980 2.9411 + 2.9613 2.9998 3.0230 3.0285 3.0653 3.1131 3.1397 3.1595 + 3.1846 3.1949 3.2337 3.2360 3.2627 3.3097 3.3228 3.3411 + 3.3545 3.3896 3.4044 3.4339 3.4537 3.4668 3.5375 3.5399 + 3.5595 3.5913 3.6097 3.6318 3.6708 3.6937 3.7685 3.8025 + 3.8235 3.8328 3.9162 3.9540 3.9759 4.0021 4.0321 4.0538 + 4.1137 4.1665 4.2162 4.2680 4.3457 4.3872 4.4091 4.4510 + 4.5516 4.6076 4.6391 4.6740 4.6930 4.7215 4.7446 4.7557 + 4.7780 4.8101 4.8323 4.8980 4.9710 5.0069 5.1271 5.1517 + 5.1819 5.3560 5.3701 5.4429 5.5667 5.6368 5.6890 5.8430 + 5.8805 6.0144 6.1616 6.2190 6.2676 6.3104 6.3751 6.3986 + 6.4034 6.4452 6.4532 6.5124 6.5517 6.7852 6.8607 6.8786 + 7.0675 7.1526 7.2427 7.3603 7.4253 8.6571 22.4537 22.5129 + 22.5804 22.6166 43.3821 43.7737 43.8759 + + Beta MOs + -- Occupied -- +-19.3755 -19.3190 -19.2409 -10.3204 -10.2732 -10.2715 -10.2629 -1.3218 + -1.1196 -0.9411 -0.8910 -0.8141 -0.7269 -0.6758 -0.6616 -0.5815 + -0.5774 -0.5617 -0.5342 -0.5305 -0.5078 -0.4921 -0.4489 -0.4343 + -0.4244 -0.4051 -0.3958 -0.3691 -0.3532 + -- Virtual -- + -0.0414 0.0907 0.1118 0.1382 0.1527 0.1568 0.1829 0.1986 + 0.2013 0.2069 0.2141 0.2216 0.2324 0.2530 0.2679 0.2800 + 0.2967 0.3162 0.3210 0.3329 0.3479 0.3777 0.3890 0.4121 + 0.4380 0.4447 0.4560 0.4620 0.4667 0.4890 0.5022 0.5051 + 0.5138 0.5218 0.5239 0.5327 0.5406 0.5447 0.5552 0.5585 + 0.5708 0.5838 0.6056 0.6285 0.6394 0.6427 0.6535 0.6714 + 0.6888 0.7061 0.7175 0.7366 0.7531 0.7809 0.8420 0.8593 + 0.8870 0.8988 0.9144 0.9221 0.9406 0.9714 0.9776 1.0515 + 1.0777 1.0829 1.1239 1.1533 1.1987 1.2139 1.2223 1.2505 + 1.2655 1.2746 1.2951 1.3018 1.3430 1.3826 1.3956 1.4766 + 1.4912 1.5475 1.5629 1.5958 1.6039 1.6379 1.6419 1.6476 + 1.6560 1.6672 1.6799 1.6959 1.7012 1.7201 1.7501 1.7904 + 1.8104 1.8459 1.8629 1.8916 1.9023 1.9266 1.9355 1.9538 + 1.9726 1.9883 2.0237 2.0327 2.0520 2.0681 2.1226 2.1375 + 2.1571 2.1653 2.1998 2.2049 2.2396 2.2734 2.3063 2.3189 + 2.3340 2.3869 2.3919 2.4007 2.4173 2.4370 2.4504 2.4808 + 2.5071 2.5255 2.5413 2.5713 2.5740 2.6069 2.6240 2.6339 + 2.6485 2.6717 2.6961 2.7062 2.7448 2.7490 2.7644 2.7717 + 2.7890 2.7934 2.7998 2.8188 2.8386 2.8866 2.8916 2.8998 + 2.9557 2.9622 3.0071 3.0257 3.0394 3.0766 3.1152 3.1440 + 3.1604 3.1849 3.1960 3.2339 3.2366 3.2630 3.3098 3.3231 + 3.3413 3.3547 3.3898 3.4046 3.4340 3.4538 3.4670 3.5376 + 3.5404 3.5596 3.5915 3.6099 3.6320 3.6710 3.6939 3.7688 + 3.8105 3.8240 3.8329 3.9164 3.9541 3.9760 4.0022 4.0322 + 4.0540 4.1137 4.1666 4.2162 4.2682 4.3600 4.3874 4.4094 + 4.4512 4.5525 4.6088 4.6393 4.6755 4.7020 4.7367 4.7473 + 4.7742 4.7806 4.8258 4.8338 4.9281 4.9716 5.0181 5.1273 + 5.1977 5.2318 5.3560 5.3971 5.4429 5.5667 5.6610 5.7157 + 5.8430 5.8805 6.0144 6.1922 6.2712 6.3128 6.3311 6.3987 + 6.4163 6.4488 6.4882 6.4920 6.5327 6.5518 6.7852 6.8747 + 6.8788 7.0675 7.1870 7.2427 7.3673 7.4430 8.6745 22.4538 + 22.5130 22.5804 22.6166 43.3964 43.7868 43.8761 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.146950 0.276834 + 2 O -0.183397 0.723458 + 3 H 0.342228 -0.007612 + 4 H 0.106170 -0.003797 + 5 C -0.346024 0.008653 + 6 C -0.143010 0.000254 + 7 C -0.255111 -0.000402 + 8 C 0.024006 0.000015 + 9 O -0.475364 0.000018 + 10 H 0.102969 -0.000352 + 11 H 0.113285 0.000378 + 12 H 0.073595 0.000915 + 13 H 0.102360 0.001583 + 14 H 0.109680 0.000035 + 15 H 0.088901 0.000032 + 16 H 0.085398 -0.000014 + 17 H 0.094936 -0.000002 + 18 H 0.306328 0.000003 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.4197 Y 0.1189 Z 0.6338 + Tot 1.5593 + Quadrupole Moments (Debye-Ang) + XX -44.6563 XY 2.4957 YY -44.3522 + XZ -12.7250 YZ -2.4305 ZZ -42.3371 + Octopole Moments (Debye-Ang^2) + XXX -29.2031 XXY 3.4545 XYY 2.6406 + YYY 2.5703 XXZ 4.4396 XYZ 3.4631 + YYZ 2.0333 XZZ -7.0224 YZZ -1.1691 + ZZZ 6.7801 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1164.3925 XXXY 39.5590 XXYY -242.6879 + XYYY -19.0767 YYYY -341.7770 XXXZ -143.3712 + XXYZ -25.1296 XYYZ -8.2930 YYYZ -6.7004 + XXZZ -193.1292 XYZZ -1.0307 YYZZ -72.3078 + XZZZ -21.5771 YZZZ -13.0380 ZZZZ -122.6375 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0269281 0.0157016 0.0130807 0.0160526 -0.0236613 -0.0045434 + 2 0.0279756 -0.0145323 -0.0096051 0.0114063 -0.0210624 -0.0165812 + 3 -0.0142011 0.0317706 -0.0178402 0.0072458 -0.0034318 0.0016103 + 7 8 9 10 11 12 + 1 0.0014537 -0.0005873 -0.0001410 0.0022747 -0.0006494 0.0021252 + 2 0.0043616 0.0016698 0.0001309 0.0053334 0.0026334 0.0052842 + 3 0.0081867 -0.0019009 0.0000339 -0.0070899 0.0022030 -0.0061477 + 13 14 15 16 17 18 + 1 0.0068575 -0.0024225 0.0010116 -0.0002405 0.0006139 0.0000019 + 2 0.0053613 -0.0019925 0.0009765 -0.0005866 -0.0005412 -0.0002315 + 3 0.0027172 -0.0009719 -0.0032624 0.0009230 -0.0000216 0.0001771 + Max gradient component = 3.177E-02 + RMS gradient = 1.044E-02 + Gradient time: CPU 97.41 s wall 6.13 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.606483 |G| = 0.006244 G.D1 = -0.006244 + IRC --- Point 2 E = -384.603926 |G| = 0.076692 G.D1 = 0.041326 + IRC --- Angle(G1/G2) = 122.61 Deg. Curvature = 0.3171 + IRC --- Minimum along SD direction = 0.019690 + IRC --- SD step rejected. Backing up to the estimated minimum. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.5102559835 -1.3081150013 0.4428629252 + 2 O -2.9778309850 -0.7250607129 -0.6290905505 + 3 H -3.0383390560 -0.9682957194 1.1819162492 + 4 H -1.7557252463 0.9860830247 -0.3547278430 + 5 C -0.9483759860 1.6290635340 -0.0181074894 + 6 C 0.2364844222 0.8126009513 0.4810950162 + 7 C 0.8306725219 -0.0923410723 -0.5900458275 + 8 C 2.0474597829 -0.8743419595 -0.1199922444 + 9 O 3.1233728376 -0.0495962126 0.2895477559 + 10 H -0.6686178950 2.2546523874 -0.8697088501 + 11 H -1.3426581006 2.2824231372 0.7628377581 + 12 H -0.0697357070 0.1941863555 1.3304848500 + 13 H 1.0154487032 1.4811695865 0.8572935485 + 14 H 0.0741666609 -0.8047095718 -0.9359141944 + 15 H 1.1077321840 0.5077909799 -1.4665096001 + 16 H 1.7900340400 -1.4741078732 0.7560413811 + 17 H 2.3714691274 -1.5683331237 -0.9054751436 + 18 H 3.4090239268 0.4694873023 -0.4638396969 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 312.70423097 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000121 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6391 shell pairs + There are 34553 function pairs ( 43460 Cartesian) + Smallest overlap matrix eigenvalue = 1.96E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6047804111 2.13e-04 + 2 -384.6064032233 4.63e-05 + 3 -384.6064782565 4.54e-05 + 4 -384.6065301047 1.25e-05 + 5 -384.6065381938 6.50e-06 + 6 -384.6065417681 2.47e-06 + 7 -384.6065439172 1.69e-06 + 8 -384.6065455495 1.21e-06 + 9 -384.6065466107 9.76e-07 + 10 -384.6065474336 6.31e-07 + 11 -384.6065478348 2.61e-07 + 12 -384.6065478774 8.85e-08 + 13 -384.6065478796 3.69e-08 + 14 -384.6065478797 1.17e-08 + 15 -384.6065478798 4.44e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 463.99s wall 29.00s + = 0.754000505 + SCF energy in the final basis set = -384.6065478798 + Total energy in the final basis set = -384.6065478798 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3836 -19.3431 -19.2407 -10.3200 -10.2722 -10.2708 -10.2626 -1.3268 + -1.1193 -0.9831 -0.8902 -0.8144 -0.7262 -0.6761 -0.6714 -0.6093 + -0.5875 -0.5813 -0.5557 -0.5302 -0.5105 -0.4924 -0.4495 -0.4359 + -0.4240 -0.4093 -0.3984 -0.3967 -0.3892 -0.3527 + -- Virtual -- + 0.0856 0.1121 0.1380 0.1519 0.1567 0.1760 0.1913 0.2022 + 0.2054 0.2094 0.2146 0.2232 0.2501 0.2590 0.2791 0.2966 + 0.3135 0.3213 0.3334 0.3474 0.3784 0.3879 0.4122 0.4369 + 0.4390 0.4521 0.4595 0.4665 0.4879 0.4977 0.5034 0.5092 + 0.5216 0.5236 0.5313 0.5374 0.5453 0.5552 0.5578 0.5716 + 0.5845 0.6048 0.6259 0.6323 0.6416 0.6528 0.6688 0.6891 + 0.7013 0.7179 0.7347 0.7517 0.7813 0.8430 0.8570 0.8877 + 0.8996 0.9131 0.9236 0.9401 0.9704 0.9776 1.0516 1.0774 + 1.0837 1.1216 1.1529 1.1974 1.2128 1.2208 1.2475 1.2567 + 1.2740 1.2916 1.2998 1.3264 1.3744 1.3829 1.4753 1.4812 + 1.5472 1.5617 1.5641 1.6000 1.6336 1.6439 1.6478 1.6548 + 1.6701 1.6841 1.6948 1.7007 1.7205 1.7503 1.7887 1.8108 + 1.8464 1.8592 1.8745 1.8996 1.9149 1.9280 1.9537 1.9731 + 1.9879 2.0235 2.0341 2.0521 2.0666 2.1061 2.1346 2.1540 + 2.1666 2.1792 2.1879 2.2170 2.2727 2.3023 2.3191 2.3343 + 2.3790 2.3897 2.3932 2.4143 2.4344 2.4497 2.4803 2.5093 + 2.5259 2.5410 2.5684 2.5741 2.5801 2.6030 2.6260 2.6521 + 2.6717 2.6868 2.7061 2.7418 2.7477 2.7535 2.7659 2.7722 + 2.7844 2.7919 2.8158 2.8380 2.8484 2.8852 2.8930 2.9099 + 2.9604 2.9982 3.0173 3.0276 3.0656 3.1120 3.1434 3.1592 + 3.1820 3.1951 3.2343 3.2368 3.2608 3.3090 3.3207 3.3406 + 3.3518 3.3908 3.4037 3.4319 3.4554 3.4724 3.5365 3.5410 + 3.5658 3.5870 3.6059 3.6320 3.6722 3.6912 3.7668 3.7786 + 3.8221 3.8349 3.9180 3.9562 3.9792 4.0000 4.0341 4.0557 + 4.1155 4.1670 4.2189 4.2656 4.3013 4.3893 4.4070 4.4759 + 4.5342 4.6102 4.6345 4.6692 4.6935 4.7166 4.7492 4.7768 + 4.7806 4.8087 4.8284 4.8745 4.9689 4.9846 5.1270 5.1602 + 5.1774 5.3558 5.3573 5.4427 5.5668 5.5934 5.6220 5.8431 + 5.8800 6.0140 6.0791 6.1928 6.2172 6.2422 6.3590 6.3781 + 6.3985 6.4272 6.4474 6.4809 6.5520 6.7848 6.8329 6.8785 + 7.0674 7.0901 7.2426 7.2788 7.3699 8.5441 22.4536 22.5199 + 22.5828 22.6123 43.3476 43.7789 43.8751 + + Beta MOs + -- Occupied -- +-19.3759 -19.3249 -19.2407 -10.3200 -10.2722 -10.2708 -10.2624 -1.2982 + -1.1192 -0.9394 -0.8900 -0.8141 -0.7259 -0.6756 -0.6547 -0.5812 + -0.5724 -0.5596 -0.5306 -0.5267 -0.5061 -0.4900 -0.4479 -0.4348 + -0.4236 -0.4043 -0.3957 -0.3755 -0.3527 + -- Virtual -- + -0.0495 0.0877 0.1122 0.1389 0.1522 0.1573 0.1816 0.1969 + 0.2026 0.2070 0.2140 0.2152 0.2239 0.2517 0.2625 0.2796 + 0.2972 0.3147 0.3213 0.3345 0.3484 0.3789 0.3888 0.4124 + 0.4371 0.4433 0.4542 0.4602 0.4672 0.4898 0.5015 0.5050 + 0.5119 0.5223 0.5247 0.5322 0.5398 0.5463 0.5562 0.5591 + 0.5723 0.5855 0.6063 0.6290 0.6387 0.6438 0.6536 0.6695 + 0.6902 0.7074 0.7184 0.7362 0.7533 0.7834 0.8456 0.8615 + 0.8888 0.8998 0.9150 0.9241 0.9415 0.9707 0.9782 1.0521 + 1.0777 1.0844 1.1229 1.1543 1.1987 1.2139 1.2229 1.2490 + 1.2588 1.2751 1.2941 1.3006 1.3393 1.3818 1.3896 1.4770 + 1.4949 1.5477 1.5631 1.5892 1.6014 1.6350 1.6444 1.6501 + 1.6551 1.6712 1.6851 1.6957 1.7027 1.7213 1.7506 1.7960 + 1.8110 1.8471 1.8609 1.8787 1.9009 1.9220 1.9284 1.9553 + 1.9737 1.9880 2.0240 2.0352 2.0538 2.0684 2.1221 2.1376 + 2.1565 2.1685 2.1865 2.2023 2.2257 2.2736 2.3062 2.3204 + 2.3345 2.3844 2.3901 2.3941 2.4152 2.4351 2.4508 2.4809 + 2.5101 2.5282 2.5418 2.5715 2.5746 2.6057 2.6120 2.6327 + 2.6535 2.6731 2.6884 2.7064 2.7462 2.7513 2.7571 2.7682 + 2.7732 2.7905 2.7928 2.8176 2.8405 2.8741 2.8870 2.8992 + 2.9234 2.9615 3.0071 3.0252 3.0313 3.0785 3.1141 3.1476 + 3.1601 3.1824 3.1963 3.2345 3.2375 3.2611 3.3092 3.3210 + 3.3408 3.3520 3.3909 3.4038 3.4321 3.4555 3.4727 3.5370 + 3.5412 3.5660 3.5873 3.6061 3.6322 3.6725 3.6914 3.7694 + 3.7837 3.8223 3.8351 3.9183 3.9563 3.9793 4.0001 4.0343 + 4.0559 4.1156 4.1672 4.2190 4.2659 4.3164 4.3895 4.4073 + 4.4761 4.5351 4.6110 4.6347 4.6707 4.7022 4.7335 4.7502 + 4.7786 4.8006 4.8216 4.8299 4.9079 4.9693 4.9947 5.1273 + 5.2082 5.2285 5.3559 5.3828 5.4427 5.5669 5.6171 5.6483 + 5.8431 5.8800 6.0140 6.1032 6.2382 6.2591 6.2714 6.3983 + 6.4077 6.4272 6.4684 6.4766 6.5096 6.5520 6.7848 6.8481 + 6.8786 7.0674 7.1257 7.2426 7.2887 7.3853 8.5605 22.4538 + 22.5200 22.5828 22.6123 43.3621 43.7919 43.8753 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.165652 0.262081 + 2 O -0.172194 0.735385 + 3 H 0.348313 -0.007779 + 4 H 0.103914 -0.004973 + 5 C -0.346670 0.012498 + 6 C -0.139704 0.000280 + 7 C -0.255018 -0.000425 + 8 C 0.023210 -0.000003 + 9 O -0.475725 0.000025 + 10 H 0.104546 -0.000384 + 11 H 0.113813 0.000368 + 12 H 0.071597 0.000860 + 13 H 0.103260 0.001960 + 14 H 0.110684 0.000087 + 15 H 0.088686 0.000026 + 16 H 0.086086 -0.000008 + 17 H 0.094435 -0.000001 + 18 H 0.306418 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.4661 Y 0.1155 Z 0.5826 + Tot 1.5818 + Quadrupole Moments (Debye-Ang) + XX -44.3881 XY 2.5477 YY -44.3393 + XZ -12.5981 YZ -2.4070 ZZ -42.3049 + Octopole Moments (Debye-Ang^2) + XXX -30.5431 XXY 3.0196 XYY 2.5108 + YYY 2.0347 XXZ 4.1055 XYZ 3.3394 + YYZ 1.9881 XZZ -7.3824 YZZ -1.3950 + ZZZ 6.8360 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1155.5627 XXXY 42.9943 XXYY -241.5334 + XYYY -16.7303 YYYY -339.1192 XXXZ -142.8109 + XXYZ -24.7066 XYYZ -8.1872 YYYZ -6.6023 + XXZZ -191.6029 XYZZ 0.0443 YYZZ -71.7108 + XZZZ -21.9451 YZZZ -12.8924 ZZZZ -123.4104 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0012982 0.0026617 0.0009832 0.0009715 -0.0023282 -0.0005332 + 2 0.0038865 0.0017013 -0.0008856 -0.0003014 -0.0024534 -0.0015555 + 3 -0.0012647 0.0026586 -0.0016871 0.0012118 -0.0001241 0.0001174 + 7 8 9 10 11 12 + 1 0.0001784 0.0000288 -0.0000336 -0.0009657 -0.0006577 0.0003656 + 2 0.0002743 0.0001302 0.0001101 -0.0006940 -0.0003618 0.0001527 + 3 0.0006526 -0.0001575 0.0000856 -0.0010766 0.0000426 -0.0004231 + 13 14 15 16 17 18 + 1 0.0002970 -0.0001297 0.0000340 0.0000567 0.0002365 0.0001330 + 2 0.0005217 -0.0003574 -0.0000040 -0.0000772 -0.0000068 -0.0000796 + 3 0.0001171 -0.0000987 -0.0002445 0.0000946 0.0000488 0.0000471 + Max gradient component = 3.887E-03 + RMS gradient = 1.067E-03 + Gradient time: CPU 97.52 s wall 6.13 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.019690 + IRC --- Point 1 E = -384.606483 |G| = 0.006244 G.D1 = -0.006244 + IRC --- Point 2 E = -384.606548 |G| = 0.007840 G.D1 = -0.000334 + IRC --- Angle(G1/G2) = 87.56 Deg. Curvature = 0.3002 + IRC --- Minimum along SD direction = 0.020803 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.027245 + IRC --- chosen bisector length : B_len = 0.013623 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.5074614683 -1.3102216565 0.4439320513 + 2 O -2.9788125071 -0.7228681674 -0.6318217368 + 3 H -3.0396762036 -0.9674474645 1.1835275730 + 4 H -1.7573003024 0.9846503852 -0.3551857645 + 5 C -0.9462772030 1.6308627092 -0.0178609028 + 6 C 0.2369308735 0.8142469062 0.4809710096 + 7 C 0.8305295556 -0.0928005252 -0.5908778793 + 8 C 2.0475414877 -0.8745141504 -0.1197988878 + 9 O 3.1233809987 -0.0495806454 0.2895693228 + 10 H -0.6691783988 2.2537670896 -0.8690888928 + 11 H -1.3427615262 2.2819929164 0.7625791999 + 12 H -0.0698845346 0.1935787116 1.3311012356 + 13 H 1.0146315123 1.4806164334 0.8569638295 + 14 H 0.0744434944 -0.8045577840 -0.9358213326 + 15 H 1.1076131843 0.5076614295 -1.4661667824 + 16 H 1.7900814684 -1.4740561912 0.7559523717 + 17 H 2.3714618644 -1.5682671903 -0.9054579306 + 18 H 3.4090629523 0.4694932058 -0.4638484399 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 312.54171657 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000121 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6391 shell pairs + There are 34553 function pairs ( 43460 Cartesian) + Smallest overlap matrix eigenvalue = 1.96E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6065005089 3.45e-05 + 2 -384.6065411378 7.57e-06 + 3 -384.6065426891 7.59e-06 + 4 -384.6065440748 1.95e-06 + 5 -384.6065442350 9.80e-07 + 6 -384.6065442868 2.97e-07 + 7 -384.6065443010 1.41e-07 + 8 -384.6065443045 4.21e-08 + 9 -384.6065443049 2.90e-08 + 10 -384.6065443051 2.10e-08 + 11 -384.6065443053 1.73e-08 + 12 -384.6065443056 1.13e-08 + 13 -384.6065443057 5.15e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 371.00s wall 23.00s + = 0.754030832 + SCF energy in the final basis set = -384.6065443057 + Total energy in the final basis set = -384.6065443057 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3836 -19.3442 -19.2407 -10.3200 -10.2721 -10.2708 -10.2627 -1.3226 + -1.1192 -0.9832 -0.8901 -0.8145 -0.7261 -0.6760 -0.6698 -0.6076 + -0.5863 -0.5812 -0.5557 -0.5302 -0.5106 -0.4923 -0.4495 -0.4361 + -0.4240 -0.4098 -0.3986 -0.3977 -0.3898 -0.3526 + -- Virtual -- + 0.0848 0.1121 0.1379 0.1518 0.1565 0.1736 0.1901 0.2023 + 0.2050 0.2092 0.2147 0.2231 0.2496 0.2584 0.2790 0.2966 + 0.3133 0.3213 0.3335 0.3474 0.3786 0.3878 0.4123 0.4365 + 0.4386 0.4518 0.4592 0.4666 0.4877 0.4973 0.5034 0.5093 + 0.5213 0.5239 0.5313 0.5371 0.5455 0.5553 0.5579 0.5719 + 0.5847 0.6048 0.6258 0.6322 0.6415 0.6528 0.6685 0.6892 + 0.7011 0.7178 0.7345 0.7516 0.7814 0.8431 0.8568 0.8880 + 0.8996 0.9129 0.9239 0.9400 0.9702 0.9776 1.0517 1.0774 + 1.0838 1.1217 1.1529 1.1974 1.2126 1.2209 1.2472 1.2556 + 1.2740 1.2912 1.2996 1.3253 1.3735 1.3827 1.4754 1.4816 + 1.5472 1.5614 1.5632 1.5994 1.6326 1.6443 1.6481 1.6545 + 1.6706 1.6847 1.6947 1.7009 1.7207 1.7504 1.7887 1.8109 + 1.8463 1.8584 1.8723 1.8987 1.9121 1.9280 1.9538 1.9730 + 1.9877 2.0234 2.0342 2.0522 2.0661 2.1054 2.1334 2.1536 + 2.1667 2.1769 2.1855 2.2169 2.2727 2.3021 2.3191 2.3344 + 2.3764 2.3897 2.3931 2.4141 2.4338 2.4496 2.4801 2.5096 + 2.5261 2.5409 2.5681 2.5742 2.5796 2.6002 2.6263 2.6526 + 2.6719 2.6855 2.7061 2.7369 2.7471 2.7540 2.7653 2.7722 + 2.7834 2.7914 2.8158 2.8376 2.8467 2.8849 2.8900 2.9068 + 2.9602 2.9977 3.0161 3.0276 3.0653 3.1117 3.1434 3.1591 + 3.1815 3.1949 3.2344 3.2367 3.2605 3.3088 3.3201 3.3405 + 3.3514 3.3909 3.4035 3.4315 3.4556 3.4730 3.5359 3.5411 + 3.5666 3.5861 3.6053 3.6319 3.6722 3.6909 3.7638 3.7767 + 3.8218 3.8351 3.9181 3.9564 3.9797 3.9995 4.0345 4.0558 + 4.1158 4.1667 4.2194 4.2650 4.2920 4.3893 4.4062 4.4797 + 4.5311 4.6103 4.6340 4.6684 4.6937 4.7158 4.7498 4.7783 + 4.7841 4.8084 4.8279 4.8711 4.9685 4.9819 5.1268 5.1610 + 5.1768 5.3547 5.3561 5.4427 5.5668 5.5856 5.6104 5.8432 + 5.8799 6.0139 6.0628 6.1786 6.2167 6.2289 6.3557 6.3727 + 6.3985 6.4250 6.4454 6.4750 6.5520 6.7847 6.8283 6.8785 + 7.0673 7.0794 7.2425 7.2634 7.3599 8.5214 22.4534 22.5209 + 22.5832 22.6117 43.3400 43.7786 43.8750 + + Beta MOs + -- Occupied -- +-19.3760 -19.3259 -19.2407 -10.3200 -10.2721 -10.2708 -10.2625 -1.2941 + -1.1192 -0.9392 -0.8899 -0.8142 -0.7258 -0.6756 -0.6533 -0.5812 + -0.5714 -0.5593 -0.5304 -0.5257 -0.5058 -0.4897 -0.4479 -0.4349 + -0.4235 -0.4042 -0.3958 -0.3765 -0.3526 + -- Virtual -- + -0.0508 0.0870 0.1122 0.1389 0.1521 0.1573 0.1808 0.1957 + 0.2027 0.2067 0.2126 0.2150 0.2237 0.2513 0.2615 0.2795 + 0.2972 0.3144 0.3214 0.3346 0.3484 0.3791 0.3886 0.4124 + 0.4368 0.4429 0.4537 0.4600 0.4672 0.4899 0.5012 0.5049 + 0.5117 0.5220 0.5252 0.5321 0.5395 0.5465 0.5562 0.5592 + 0.5725 0.5857 0.6064 0.6290 0.6385 0.6438 0.6536 0.6692 + 0.6902 0.7073 0.7184 0.7360 0.7532 0.7834 0.8458 0.8614 + 0.8891 0.8998 0.9149 0.9245 0.9414 0.9705 0.9782 1.0522 + 1.0777 1.0845 1.1230 1.1543 1.1987 1.2137 1.2229 1.2485 + 1.2577 1.2750 1.2938 1.3005 1.3384 1.3816 1.3882 1.4770 + 1.4956 1.5477 1.5630 1.5883 1.6008 1.6341 1.6447 1.6504 + 1.6549 1.6717 1.6857 1.6956 1.7030 1.7215 1.7507 1.7959 + 1.8111 1.8471 1.8604 1.8761 1.9004 1.9191 1.9284 1.9555 + 1.9736 1.9878 2.0239 2.0353 2.0538 2.0679 2.1215 2.1368 + 2.1563 2.1686 2.1839 2.2007 2.2242 2.2736 2.3060 2.3205 + 2.3346 2.3819 2.3900 2.3940 2.4149 2.4345 2.4508 2.4807 + 2.5103 2.5285 2.5416 2.5713 2.5746 2.6045 2.6101 2.6327 + 2.6540 2.6733 2.6871 2.7064 2.7449 2.7491 2.7562 2.7671 + 2.7732 2.7899 2.7924 2.8176 2.8409 2.8704 2.8866 2.8989 + 2.9182 2.9614 3.0069 3.0245 3.0305 3.0785 3.1138 3.1475 + 3.1600 3.1819 3.1960 3.2346 3.2373 3.2608 3.3090 3.3204 + 3.3406 3.3516 3.3910 3.4037 3.4317 3.4557 3.4732 3.5364 + 3.5414 3.5668 3.5864 3.6055 3.6321 3.6725 3.6911 3.7680 + 3.7802 3.8220 3.8353 3.9184 3.9565 3.9798 3.9996 4.0346 + 4.0561 4.1158 4.1670 4.2195 4.2653 4.3072 4.3895 4.4065 + 4.4799 4.5320 4.6111 4.6343 4.6699 4.7023 4.7330 4.7507 + 4.7790 4.8053 4.8209 4.8293 4.9048 4.9689 4.9921 5.1271 + 5.2094 5.2281 5.3559 5.3802 5.4427 5.5669 5.6092 5.6366 + 5.8432 5.8799 6.0139 6.0863 6.2238 6.2454 6.2712 6.3982 + 6.4054 6.4222 6.4654 6.4730 6.5056 6.5520 6.7847 6.8438 + 6.8785 7.0674 7.1152 7.2426 7.2737 7.3751 8.5377 22.4536 + 22.5210 22.5832 22.6118 43.3546 43.7916 43.8752 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.168849 0.259327 + 2 O -0.170186 0.737828 + 3 H 0.349236 -0.007803 + 4 H 0.103481 -0.005149 + 5 C -0.346906 0.012982 + 6 C -0.139292 0.000264 + 7 C -0.255049 -0.000414 + 8 C 0.023121 -0.000006 + 9 O -0.475772 0.000026 + 10 H 0.104915 -0.000382 + 11 H 0.113981 0.000363 + 12 H 0.071321 0.000854 + 13 H 0.103427 0.001997 + 14 H 0.110918 0.000091 + 15 H 0.088648 0.000025 + 16 H 0.086222 -0.000007 + 17 H 0.094349 -0.000001 + 18 H 0.306434 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.4681 Y 0.1251 Z 0.5749 + Tot 1.5816 + Quadrupole Moments (Debye-Ang) + XX -44.3712 XY 2.5309 YY -44.3496 + XZ -12.5767 YZ -2.4028 ZZ -42.2992 + Octopole Moments (Debye-Ang^2) + XXX -30.6394 XXY 3.0687 XYY 2.5572 + YYY 2.0757 XXZ 4.0614 XYZ 3.3191 + YYZ 1.9822 XZZ -7.4227 YZZ -1.3949 + ZZZ 6.8561 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1155.1549 XXXY 42.8778 XXYY -241.7170 + XYYY -16.8579 YYYY -339.4465 XXXZ -142.7229 + XXYZ -24.6482 XYYZ -8.1757 YYYZ -6.5918 + XXZZ -191.4748 XYZZ 0.0546 YYZZ -71.7618 + XZZZ -22.0365 YZZZ -12.8858 ZZZZ -123.5766 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0030099 0.0005074 -0.0011688 -0.0013465 0.0009846 0.0002185 + 2 -0.0001473 0.0043268 0.0005462 -0.0020987 0.0006253 0.0008721 + 3 0.0006254 -0.0019322 0.0010086 0.0003038 0.0002207 -0.0000907 + 7 8 9 10 11 12 + 1 -0.0001336 0.0001207 -0.0000100 -0.0014654 -0.0006154 0.0000899 + 2 -0.0004669 -0.0000969 0.0000977 -0.0017061 -0.0008490 -0.0006661 + 3 -0.0005241 0.0001944 0.0000876 0.0000304 -0.0003221 0.0004780 + 13 14 15 16 17 18 + 1 -0.0008293 0.0002975 -0.0001074 0.0001108 0.0001828 0.0001541 + 2 -0.0002917 -0.0000438 -0.0001309 0.0000198 0.0000602 -0.0000507 + 3 -0.0003343 0.0000572 0.0002038 -0.0000682 0.0000334 0.0000282 + Max gradient component = 4.327E-03 + RMS gradient = 9.819E-04 + Gradient time: CPU 97.13 s wall 6.11 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.606548 G.B = -0.005425 + IRC --- bisector search: b = 0.013623 E = -384.606544 G.B = 0.005899 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 6.497091464860907E-003 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.5089231871 -1.3091197346 0.4433728267 + 2 O -2.9782991052 -0.7240150157 -0.6303931432 + 3 H -3.0389767858 -0.9678911587 1.1826847426 + 4 H -1.7564764425 0.9853997517 -0.3549462408 + 5 C -0.9473750072 1.6299216199 -0.0179898841 + 6 C 0.2366973495 0.8133859614 0.4810358734 + 7 C 0.8306043366 -0.0925602005 -0.5904426604 + 8 C 2.0474987506 -0.8744240831 -0.1199000263 + 9 O 3.1233767299 -0.0495887881 0.2895580419 + 10 H -0.6688852177 2.2542301597 -0.8694131720 + 11 H -1.3427074277 2.2822179507 0.7627144431 + 12 H -0.0698066878 0.1938965501 1.3307788246 + 13 H 1.0150589579 1.4809057696 0.8571362946 + 14 H 0.0742986919 -0.8046371792 -0.9358699055 + 15 H 1.1076754291 0.5077291930 -1.4663460990 + 16 H 1.7900566602 -1.4740832244 0.7559989296 + 17 H 2.3714656634 -1.5683016779 -0.9054669342 + 18 H 3.4090425393 0.4694901179 -0.4638438667 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 312.62655455 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000121 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6391 shell pairs + There are 34553 function pairs ( 43460 Cartesian) + Smallest overlap matrix eigenvalue = 1.96E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6065534712 1.80e-05 + 2 -384.6065645551 3.95e-06 + 3 -384.6065649816 3.95e-06 + 4 -384.6065653570 1.01e-06 + 5 -384.6065654002 5.11e-07 + 6 -384.6065654142 1.55e-07 + 7 -384.6065654180 7.31e-08 + 8 -384.6065654190 2.16e-08 + 9 -384.6065654190 1.49e-08 + 10 -384.6065654191 1.08e-08 + 11 -384.6065654192 8.88e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 316.02s wall 20.00s + = 0.754014911 + SCF energy in the final basis set = -384.6065654192 + Total energy in the final basis set = -384.6065654192 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3836 -19.3436 -19.2407 -10.3200 -10.2722 -10.2708 -10.2627 -1.3248 + -1.1192 -0.9831 -0.8901 -0.8144 -0.7261 -0.6760 -0.6706 -0.6085 + -0.5869 -0.5813 -0.5557 -0.5302 -0.5105 -0.4924 -0.4495 -0.4360 + -0.4240 -0.4096 -0.3985 -0.3972 -0.3895 -0.3526 + -- Virtual -- + 0.0852 0.1121 0.1379 0.1518 0.1566 0.1749 0.1907 0.2023 + 0.2052 0.2093 0.2147 0.2231 0.2499 0.2587 0.2790 0.2966 + 0.3134 0.3213 0.3335 0.3474 0.3785 0.3878 0.4123 0.4367 + 0.4388 0.4519 0.4593 0.4665 0.4878 0.4975 0.5034 0.5092 + 0.5214 0.5237 0.5313 0.5373 0.5454 0.5553 0.5578 0.5717 + 0.5846 0.6048 0.6258 0.6323 0.6415 0.6528 0.6686 0.6891 + 0.7012 0.7179 0.7346 0.7517 0.7813 0.8431 0.8569 0.8878 + 0.8996 0.9130 0.9237 0.9400 0.9703 0.9776 1.0517 1.0774 + 1.0838 1.1217 1.1529 1.1974 1.2127 1.2208 1.2474 1.2562 + 1.2740 1.2914 1.2997 1.3259 1.3740 1.3828 1.4754 1.4814 + 1.5472 1.5615 1.5637 1.5997 1.6331 1.6441 1.6480 1.6547 + 1.6704 1.6844 1.6947 1.7008 1.7206 1.7503 1.7887 1.8109 + 1.8464 1.8588 1.8734 1.8992 1.9135 1.9280 1.9537 1.9731 + 1.9878 2.0235 2.0342 2.0521 2.0663 2.1058 2.1340 2.1538 + 2.1667 2.1781 2.1867 2.2169 2.2727 2.3022 2.3191 2.3344 + 2.3778 2.3898 2.3932 2.4142 2.4341 2.4496 2.4802 2.5094 + 2.5260 2.5410 2.5683 2.5741 2.5799 2.6017 2.6262 2.6523 + 2.6718 2.6862 2.7061 2.7396 2.7473 2.7537 2.7656 2.7722 + 2.7839 2.7917 2.8158 2.8378 2.8475 2.8851 2.8917 2.9083 + 2.9603 2.9980 3.0167 3.0276 3.0655 3.1119 3.1434 3.1592 + 3.1817 3.1950 3.2343 3.2368 3.2607 3.3089 3.3204 3.3405 + 3.3516 3.3908 3.4036 3.4317 3.4555 3.4727 3.5362 3.5410 + 3.5662 3.5866 3.6056 3.6319 3.6722 3.6910 3.7655 3.7776 + 3.8219 3.8350 3.9181 3.9563 3.9794 3.9998 4.0343 4.0557 + 4.1156 4.1669 4.2192 4.2653 4.2969 4.3893 4.4066 4.4777 + 4.5327 4.6102 4.6342 4.6688 4.6936 4.7162 4.7495 4.7777 + 4.7821 4.8086 4.8282 4.8728 4.9687 4.9832 5.1269 5.1606 + 5.1771 5.3555 5.3565 5.4427 5.5668 5.5897 5.6165 5.8431 + 5.8799 6.0140 6.0714 6.1861 6.2169 6.2358 6.3574 6.3755 + 6.3985 6.4261 6.4465 6.4781 6.5520 6.7848 6.8307 6.8785 + 7.0673 7.0850 7.2426 7.2715 7.3651 8.5333 22.4535 22.5204 + 22.5830 22.6120 43.3440 43.7788 43.8751 + + Beta MOs + -- Occupied -- +-19.3759 -19.3253 -19.2407 -10.3200 -10.2722 -10.2708 -10.2625 -1.2962 + -1.1192 -0.9393 -0.8900 -0.8141 -0.7258 -0.6756 -0.6540 -0.5812 + -0.5719 -0.5594 -0.5305 -0.5262 -0.5059 -0.4898 -0.4479 -0.4349 + -0.4235 -0.4043 -0.3958 -0.3760 -0.3527 + -- Virtual -- + -0.0501 0.0874 0.1122 0.1389 0.1522 0.1573 0.1812 0.1964 + 0.2026 0.2069 0.2134 0.2150 0.2238 0.2515 0.2620 0.2796 + 0.2972 0.3145 0.3214 0.3346 0.3484 0.3790 0.3887 0.4124 + 0.4370 0.4431 0.4540 0.4601 0.4672 0.4898 0.5013 0.5050 + 0.5118 0.5221 0.5249 0.5322 0.5396 0.5464 0.5562 0.5592 + 0.5724 0.5856 0.6064 0.6290 0.6386 0.6438 0.6536 0.6694 + 0.6902 0.7073 0.7184 0.7361 0.7533 0.7834 0.8457 0.8615 + 0.8889 0.8998 0.9149 0.9243 0.9414 0.9706 0.9782 1.0521 + 1.0777 1.0844 1.1230 1.1543 1.1987 1.2138 1.2229 1.2488 + 1.2583 1.2750 1.2940 1.3005 1.3389 1.3817 1.3889 1.4770 + 1.4953 1.5477 1.5631 1.5888 1.6011 1.6346 1.6445 1.6503 + 1.6550 1.6714 1.6854 1.6956 1.7029 1.7214 1.7506 1.7960 + 1.8111 1.8471 1.8607 1.8775 1.9007 1.9206 1.9284 1.9554 + 1.9737 1.9879 2.0240 2.0353 2.0538 2.0682 2.1218 2.1373 + 2.1564 2.1685 2.1853 2.2016 2.2249 2.2736 2.3061 2.3204 + 2.3345 2.3832 2.3901 2.3940 2.4150 2.4348 2.4508 2.4808 + 2.5102 2.5283 2.5417 2.5714 2.5746 2.6052 2.6110 2.6327 + 2.6537 2.6732 2.6878 2.7064 2.7458 2.7503 2.7564 2.7676 + 2.7732 2.7902 2.7926 2.8176 2.8407 2.8724 2.8868 2.8991 + 2.9209 2.9615 3.0070 3.0249 3.0309 3.0785 3.1140 3.1476 + 3.1600 3.1821 3.1962 3.2345 3.2374 3.2609 3.3091 3.3207 + 3.3407 3.3518 3.3910 3.4038 3.4319 3.4556 3.4729 3.5367 + 3.5413 3.5664 3.5868 3.6058 3.6322 3.6725 3.6913 3.7689 + 3.7819 3.8221 3.8352 3.9184 3.9564 3.9795 3.9999 4.0344 + 4.0560 4.1157 4.1671 4.2193 4.2656 4.3120 4.3895 4.4069 + 4.4779 4.5336 4.6111 4.6345 4.6703 4.7022 4.7332 4.7504 + 4.7788 4.8028 4.8213 4.8296 4.9064 4.9691 4.9934 5.1272 + 5.2088 5.2283 5.3559 5.3816 5.4427 5.5669 5.6133 5.6427 + 5.8431 5.8799 6.0140 6.0952 6.2313 6.2526 6.2713 6.3983 + 6.4066 6.4248 6.4669 6.4749 6.5077 6.5520 6.7848 6.8460 + 6.8785 7.0674 7.1207 7.2426 7.2816 7.3804 8.5497 22.4537 + 22.5205 22.5830 22.6121 43.3585 43.7918 43.8753 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.167182 0.260776 + 2 O -0.171236 0.736544 + 3 H 0.348759 -0.007792 + 4 H 0.103707 -0.005056 + 5 C -0.346780 0.012727 + 6 C -0.139506 0.000272 + 7 C -0.255033 -0.000420 + 8 C 0.023167 -0.000004 + 9 O -0.475747 0.000026 + 10 H 0.104721 -0.000383 + 11 H 0.113892 0.000365 + 12 H 0.071464 0.000857 + 13 H 0.103340 0.001978 + 14 H 0.110796 0.000089 + 15 H 0.088668 0.000025 + 16 H 0.086151 -0.000007 + 17 H 0.094394 -0.000001 + 18 H 0.306426 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.4671 Y 0.1201 Z 0.5789 + Tot 1.5817 + Quadrupole Moments (Debye-Ang) + XX -44.3801 XY 2.5398 YY -44.3442 + XZ -12.5879 YZ -2.4050 ZZ -42.3022 + Octopole Moments (Debye-Ang^2) + XXX -30.5887 XXY 3.0430 XYY 2.5328 + YYY 2.0540 XXZ 4.0845 XYZ 3.3297 + YYZ 1.9853 XZZ -7.4017 YZZ -1.3950 + ZZZ 6.8456 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1155.3704 XXXY 42.9385 XXYY -241.6207 + XYYY -16.7908 YYYY -339.2752 XXXZ -142.7691 + XXYZ -24.6788 XYYZ -8.1816 YYYZ -6.5974 + XXZZ -191.5416 XYZZ 0.0493 YYZZ -71.7350 + XZZZ -21.9887 YZZZ -12.8893 ZZZZ -123.4895 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007695 0.0016248 -0.0000466 -0.0001431 -0.0007390 -0.0001763 + 2 0.0019464 0.0029661 -0.0001990 -0.0011655 -0.0009785 -0.0003983 + 3 -0.0003471 0.0004435 -0.0003918 0.0007745 0.0000472 0.0000160 + 7 8 9 10 11 12 + 1 0.0000302 0.0000727 -0.0000224 -0.0012041 -0.0006379 0.0002336 + 2 -0.0000794 0.0000218 0.0001042 -0.0011757 -0.0005946 -0.0002386 + 3 0.0000911 0.0000103 0.0000865 -0.0005511 -0.0001316 0.0000083 + 13 14 15 16 17 18 + 1 -0.0002382 0.0000736 -0.0000334 0.0000825 0.0002108 0.0001431 + 2 0.0001351 -0.0002082 -0.0000644 -0.0000309 0.0000252 -0.0000658 + 3 -0.0000971 -0.0000244 -0.0000308 0.0000170 0.0000415 0.0000381 + Max gradient component = 2.966E-03 + RMS gradient = 6.707E-04 + Gradient time: CPU 95.13 s wall 5.98 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 16 E= -384.606565 |G|= 0.004929 S_lin= 1.5114 S_tot= 1.6748 + ------------------------------------------------------------------------ + IRC -- convergence criterion reached. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3854380023 -1.1518176397 0.4435466389 + 2 O -2.6444461721 -0.2014051514 -0.5374958459 + 3 H -3.0476594305 -0.9565716542 1.1163861757 + 4 H -1.8922768568 0.6667394922 -0.3164333632 + 5 C -0.9503614480 1.5856949874 0.0046802619 + 6 C 0.2231743778 0.7864349855 0.4800154416 + 7 C 0.8275839103 -0.1056340454 -0.5976859742 + 8 C 2.0480311106 -0.8741944775 -0.1188447429 + 9 O 3.1103891743 -0.0345005320 0.2954502105 + 10 H -0.8258000802 2.1044624847 -0.9450675512 + 11 H -1.4571205358 2.1896529610 0.7543799559 + 12 H -0.0747185382 0.1702884296 1.3342336202 + 13 H 0.9936946928 1.4707029099 0.8575720410 + 14 H 0.0762911692 -0.8206693226 -0.9430225659 + 15 H 1.1028420107 0.5032183107 -1.4676672840 + 16 H 1.7897430557 -1.4749856180 0.7555518730 + 17 H 2.3817268444 -1.5654451855 -0.9017703640 + 18 H 3.4186699648 0.4605850774 -0.4651604839 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.93968297 hartrees + There are 30 alpha and 29 beta electrons + ============================================ + FORWARD RXN PATH (direction = +1) + ============================================ + 18 + IRC step # 1, E = -384.572058 + O -2.385438 -1.151818 0.443547 + O -2.644446 -0.201405 -0.537496 + H -3.047659 -0.956572 1.116386 + H -1.892277 0.666739 -0.316433 + C -0.950361 1.585695 0.004680 + C 0.223174 0.786435 0.480015 + C 0.827584 -0.105634 -0.597686 + C 2.048031 -0.874194 -0.118845 + O 3.110389 -0.034501 0.295450 + H -0.825800 2.104462 -0.945068 + H -1.457121 2.189653 0.754380 + H -0.074719 0.170288 1.334234 + H 0.993695 1.470703 0.857572 + H 0.076291 -0.820669 -0.943023 + H 1.102842 0.503218 -1.467667 + H 1.789743 -1.474986 0.755552 + H 2.381727 -1.565445 -0.901770 + H 3.418670 0.460585 -0.465160 + 18 + IRC step # 2, E = -384.573997 + O -2.379511 -1.149140 0.447211 + O -2.633263 -0.178618 -0.538027 + H -3.048547 -0.956257 1.113923 + H -1.932091 0.618404 -0.325291 + C -0.924333 1.610034 0.013493 + C 0.224744 0.785886 0.480474 + C 0.827551 -0.105859 -0.598400 + C 2.048033 -0.874159 -0.118781 + O 3.110018 -0.034148 0.295483 + H -0.827310 2.103595 -0.948994 + H -1.460548 2.189603 0.756884 + H -0.075728 0.170948 1.334228 + H 0.996188 1.469555 0.858676 + H 0.076055 -0.820724 -0.942874 + H 1.102950 0.503306 -1.467890 + H 1.789657 -1.474999 0.755500 + H 2.381576 -1.565330 -0.901730 + H 3.418885 0.460457 -0.465218 + 18 + IRC step # 3, E = -384.576861 + O -2.373082 -1.144740 0.450637 + O -2.635972 -0.170891 -0.542282 + H -3.049594 -0.956117 1.110715 + H -1.967394 0.574655 -0.332170 + C -0.894838 1.639486 0.023194 + C 0.228575 0.786900 0.481856 + C 0.827419 -0.105690 -0.598954 + C 2.047994 -0.874114 -0.118833 + O 3.109655 -0.033916 0.295410 + H -0.828056 2.104122 -0.954090 + H -1.464093 2.191025 0.760705 + H -0.077109 0.172200 1.334000 + H 1.001962 1.466985 0.861122 + H 0.075742 -0.820769 -0.942741 + H 1.103030 0.503388 -1.468204 + H 1.789553 -1.475004 0.755396 + H 2.381441 -1.565259 -0.901771 + H 3.419092 0.460298 -0.465322 + 18 + IRC step # 4, E = -384.579035 + O -2.367421 -1.140315 0.454831 + O -2.657828 -0.185594 -0.550707 + H -3.051457 -0.957502 1.106825 + H -1.998531 0.538849 -0.340480 + C -0.863934 1.674718 0.032790 + C 0.236659 0.791984 0.484784 + C 0.827349 -0.104471 -0.599046 + C 2.047837 -0.873989 -0.119096 + O 3.109328 -0.033844 0.295202 + H -0.827023 2.107578 -0.960269 + H -1.466616 2.195610 0.766206 + H -0.079605 0.175790 1.332987 + H 1.017296 1.460406 0.867705 + H 0.075105 -0.820114 -0.942043 + H 1.103162 0.503502 -1.468870 + H 1.789360 -1.474892 0.755198 + H 2.381283 -1.565230 -0.901880 + H 3.419361 0.460069 -0.465472 + 18 + IRC step # 5, E = -384.580533 + O -2.366798 -1.146518 0.462810 + O -2.679768 -0.206694 -0.558310 + H -3.056061 -0.963767 1.107848 + H -2.031360 0.516019 -0.361290 + C -0.845286 1.698455 0.037869 + C 0.246511 0.802717 0.487986 + C 0.827421 -0.100731 -0.597971 + C 2.047355 -0.873386 -0.119502 + O 3.109634 -0.034273 0.294787 + H -0.822902 2.116146 -0.963090 + H -1.463769 2.204680 0.769914 + H -0.082935 0.184846 1.330031 + H 1.045421 1.447647 0.880034 + H 0.073876 -0.816435 -0.939050 + H 1.103569 0.503718 -1.470125 + H 1.788932 -1.474487 0.754745 + H 2.380771 -1.565134 -0.902247 + H 3.419713 0.459753 -0.465772 + 18 + IRC step # 6, E = -384.581044 + O -2.369298 -1.146446 0.463802 + O -2.688736 -0.220852 -0.559678 + H -3.058319 -0.968919 1.110257 + H -2.043637 0.509746 -0.371440 + C -0.837663 1.705857 0.039404 + C 0.251451 0.806244 0.488784 + C 0.828206 -0.098646 -0.597432 + C 2.047071 -0.872776 -0.119617 + O 3.110380 -0.034785 0.294542 + H -0.820371 2.120900 -0.962081 + H -1.460366 2.208986 0.769539 + H -0.084331 0.189981 1.329180 + H 1.055120 1.441043 0.884393 + H 0.072621 -0.813039 -0.936272 + H 1.103967 0.504196 -1.470776 + H 1.788501 -1.474030 0.754460 + H 2.379765 -1.564522 -0.902409 + H 3.419962 0.459619 -0.465988 + 18 + IRC step # 7, E = -384.581378 + O -2.368863 -1.150279 0.467651 + O -2.695076 -0.226137 -0.563509 + H -3.061005 -0.972377 1.112389 + H -2.054061 0.503376 -0.379365 + C -0.832816 1.710774 0.040150 + C 0.253903 0.808771 0.489508 + C 0.828610 -0.097300 -0.597109 + C 2.047125 -0.872470 -0.119686 + O 3.111037 -0.035244 0.294289 + H -0.817728 2.124768 -0.962095 + H -1.457547 2.212293 0.769827 + H -0.085274 0.193140 1.328863 + H 1.062798 1.437420 0.887861 + H 0.071523 -0.810604 -0.934275 + H 1.104365 0.504711 -1.471209 + H 1.788093 -1.473591 0.754306 + H 2.379010 -1.564227 -0.902780 + H 3.420233 0.459532 -0.466147 + 18 + IRC step # 8, E = -384.581815 + O -2.371228 -1.150461 0.469683 + O -2.704768 -0.240823 -0.564362 + H -3.063758 -0.978307 1.114039 + H -2.068497 0.494733 -0.390887 + C -0.825322 1.718483 0.041177 + C 0.258828 0.812878 0.490969 + C 0.829236 -0.094924 -0.596280 + C 2.046860 -0.871990 -0.120000 + O 3.112137 -0.036109 0.293801 + H -0.813052 2.130676 -0.961831 + H -1.452934 2.217429 0.770159 + H -0.086584 0.197877 1.328331 + H 1.072658 1.431857 0.892448 + H 0.069784 -0.806952 -0.931327 + H 1.104887 0.505497 -1.471546 + H 1.787526 -1.472893 0.754082 + H 2.377813 -1.563825 -0.903363 + H 3.420740 0.459408 -0.466422 + 18 + IRC step # 9, E = -384.582049 + O -2.370502 -1.154065 0.473795 + O -2.711795 -0.246560 -0.568307 + H -3.066501 -0.981793 1.115751 + H -2.077066 0.489485 -0.397785 + C -0.820943 1.722869 0.041733 + C 0.260836 0.814966 0.491563 + C 0.829578 -0.093715 -0.595871 + C 2.046864 -0.871749 -0.120135 + O 3.112828 -0.036793 0.293359 + H -0.809550 2.134344 -0.961566 + H -1.449812 2.220661 0.770281 + H -0.087199 0.200575 1.328153 + H 1.078394 1.429533 0.895277 + H 0.068807 -0.804552 -0.929487 + H 1.105182 0.506137 -1.471592 + H 1.787186 -1.472450 0.753906 + H 2.376921 -1.563629 -0.903796 + H 3.421096 0.459289 -0.466610 + 18 + IRC step # 10, E = -384.582293 + O -2.372261 -1.153856 0.475172 + O -2.717764 -0.256559 -0.568080 + H -3.068733 -0.986431 1.116741 + H -2.087715 0.482549 -0.406076 + C -0.815936 1.727708 0.042299 + C 0.263921 0.817589 0.492707 + C 0.830020 -0.092002 -0.595148 + C 2.046671 -0.871490 -0.120424 + O 3.113782 -0.037638 0.292852 + H -0.805011 2.138802 -0.961340 + H -1.446104 2.224665 0.770465 + H -0.087863 0.203685 1.327962 + H 1.084022 1.426831 0.898146 + H 0.067586 -0.801913 -0.927494 + H 1.105530 0.506968 -1.471584 + H 1.786820 -1.471983 0.753736 + H 2.375816 -1.563488 -0.904358 + H 3.421543 0.459117 -0.466907 + 18 + IRC step # 11, E = -384.582505 + O -2.371869 -1.157127 0.479750 + O -2.726072 -0.264460 -0.571963 + H -3.071834 -0.990983 1.118321 + H -2.097196 0.476717 -0.413770 + C -0.811170 1.732578 0.042748 + C 0.266290 0.820041 0.493532 + C 0.830492 -0.090501 -0.594588 + C 2.046626 -0.871274 -0.120662 + O 3.114733 -0.038651 0.292191 + H -0.799979 2.143230 -0.960877 + H -1.442175 2.228732 0.770444 + H -0.088428 0.206589 1.328047 + H 1.089463 1.424898 0.901058 + H 0.066550 -0.799119 -0.925509 + H 1.105850 0.507913 -1.471375 + H 1.786479 -1.471531 0.753514 + H 2.374558 -1.563363 -0.904950 + H 3.422007 0.458866 -0.467243 + 18 + IRC step # 12, E = -384.582596 + O -2.372856 -1.156268 0.479521 + O -2.728104 -0.269396 -0.570820 + H -3.072961 -0.993183 1.118720 + H -2.102018 0.473468 -0.417337 + C -0.809133 1.734423 0.042939 + C 0.267571 0.821079 0.494143 + C 0.830672 -0.089696 -0.594161 + C 2.046520 -0.871189 -0.120810 + O 3.115239 -0.039119 0.291915 + H -0.797574 2.145298 -0.960794 + H -1.440492 2.230672 0.770467 + H -0.088601 0.207919 1.328032 + H 1.091413 1.424127 0.902154 + H 0.066081 -0.797976 -0.924733 + H 1.106026 0.508401 -1.471294 + H 1.786341 -1.471366 0.753429 + H 2.373976 -1.563367 -0.905256 + H 3.422222 0.458728 -0.467447 + ============================================ + BACKWARD RXN PATH (direction = -1) + ============================================ + 18 + IRC step # -1, E = -384.572058 + O -2.385438 -1.151818 0.443547 + O -2.644446 -0.201405 -0.537496 + H -3.047659 -0.956572 1.116386 + H -1.892277 0.666739 -0.316433 + C -0.950361 1.585695 0.004680 + C 0.223174 0.786435 0.480015 + C 0.827584 -0.105634 -0.597686 + C 2.048031 -0.874194 -0.118845 + O 3.110389 -0.034501 0.295450 + H -0.825800 2.104462 -0.945068 + H -1.457121 2.189653 0.754380 + H -0.074719 0.170288 1.334234 + H 0.993695 1.470703 0.857572 + H 0.076291 -0.820669 -0.943023 + H 1.102842 0.503218 -1.467667 + H 1.789743 -1.474986 0.755552 + H 2.381727 -1.565445 -0.901770 + H 3.418670 0.460585 -0.465160 + 18 + IRC step # -2, E = -384.574692 + O -2.391070 -1.152329 0.438068 + O -2.660744 -0.231235 -0.537195 + H -3.047075 -0.956755 1.118829 + H -1.852055 0.715029 -0.306862 + C -0.972598 1.566500 -0.003162 + C 0.222174 0.787375 0.479844 + C 0.827590 -0.105383 -0.596872 + C 2.048028 -0.874229 -0.118979 + O 3.110771 -0.034907 0.295382 + H -0.824280 2.105229 -0.940917 + H -1.453640 2.189560 0.751811 + H -0.073712 0.169613 1.334250 + H 0.991523 1.471486 0.856544 + H 0.076538 -0.820686 -0.943240 + H 1.102718 0.503144 -1.467468 + H 1.789824 -1.474982 0.755599 + H 2.381894 -1.565581 -0.901844 + H 3.418440 0.460707 -0.465121 + 18 + IRC step # -3, E = -384.581111 + O -2.396906 -1.153502 0.433030 + O -2.682445 -0.266627 -0.539422 + H -3.046602 -0.957170 1.121830 + H -1.813415 0.762175 -0.297767 + C -0.989585 1.552959 -0.009433 + C 0.221374 0.788636 0.479844 + C 0.827566 -0.104966 -0.595937 + C 2.048014 -0.874271 -0.119149 + O 3.111242 -0.035449 0.295261 + H -0.822069 2.106924 -0.936614 + H -1.449751 2.190096 0.749355 + H -0.072583 0.169049 1.334141 + H 0.989952 1.472256 0.855674 + H 0.076836 -0.820723 -0.943498 + H 1.102550 0.503049 -1.467230 + H 1.789925 -1.474987 0.755635 + H 2.382076 -1.565747 -0.901962 + H 3.418148 0.460854 -0.465090 + 18 + IRC step # -4, E = -384.587319 + O -2.403835 -1.157194 0.429985 + O -2.710005 -0.307551 -0.545853 + H -3.045821 -0.958227 1.125850 + H -1.780371 0.805402 -0.291108 + C -0.996919 1.548609 -0.012688 + C 0.220661 0.790277 0.479918 + C 0.827430 -0.104420 -0.594970 + C 2.048030 -0.874315 -0.119242 + O 3.111872 -0.036185 0.295100 + H -0.818471 2.110284 -0.931786 + H -1.444953 2.191741 0.746934 + H -0.071232 0.168505 1.333953 + H 0.988278 1.473279 0.854643 + H 0.077252 -0.820726 -0.943765 + H 1.102333 0.502931 -1.466874 + H 1.790076 -1.474994 0.755688 + H 2.382255 -1.565936 -0.902094 + H 3.417747 0.461076 -0.465023 + 18 + IRC step # -5, E = -384.591851 + O -2.412002 -1.165478 0.429678 + O -2.744614 -0.354836 -0.558416 + H -3.045094 -0.960109 1.132300 + H -1.759305 0.839665 -0.289458 + C -0.991677 1.555565 -0.012071 + C 0.221576 0.792221 0.480540 + C 0.827181 -0.103666 -0.594094 + C 2.048049 -0.874311 -0.119231 + O 3.112771 -0.037240 0.294864 + H -0.811222 2.118103 -0.927157 + H -1.438504 2.196976 0.746152 + H -0.069710 0.168299 1.333565 + H 0.987266 1.474790 0.853734 + H 0.077765 -0.820578 -0.943965 + H 1.102079 0.502854 -1.466407 + H 1.790303 -1.475036 0.755773 + H 2.382301 -1.566098 -0.902227 + H 3.417162 0.461435 -0.464913 + 18 + IRC step # -6, E = -384.595511 + O -2.422433 -1.178016 0.430473 + O -2.782342 -0.406692 -0.574063 + H -3.044515 -0.962637 1.141231 + H -1.753071 0.862235 -0.293815 + C -0.983582 1.566555 -0.011050 + C 0.225177 0.794524 0.481738 + C 0.827553 -0.102670 -0.593351 + C 2.048154 -0.874368 -0.119227 + O 3.113993 -0.038619 0.294519 + H -0.796918 2.133633 -0.922879 + H -1.428548 2.208582 0.748794 + H -0.068309 0.169255 1.332996 + H 0.990168 1.476887 0.854295 + H 0.078155 -0.819877 -0.943723 + H 1.101955 0.503051 -1.466087 + H 1.790583 -1.475117 0.755888 + H 2.381949 -1.566177 -0.902327 + H 3.416358 0.462006 -0.464744 + 18 + IRC step # -7, E = -384.598457 + O -2.433877 -1.193567 0.432267 + O -2.818811 -0.457546 -0.589445 + H -3.044015 -0.964975 1.150329 + H -1.752951 0.880343 -0.300743 + C -0.978301 1.576655 -0.011578 + C 0.228038 0.798367 0.482431 + C 0.828195 -0.101426 -0.592702 + C 2.048520 -0.874485 -0.119104 + O 3.115458 -0.040180 0.294143 + H -0.779047 2.151779 -0.915915 + H -1.415355 2.221662 0.751125 + H -0.066867 0.171380 1.332494 + H 0.994927 1.478286 0.855421 + H 0.078528 -0.818347 -0.942792 + H 1.102187 0.503473 -1.466012 + H 1.790849 -1.475189 0.755948 + H 2.381374 -1.566443 -0.902617 + H 3.415474 0.462769 -0.464582 + 18 + IRC step # -8, E = -384.600784 + O -2.447045 -1.208969 0.431753 + O -2.851415 -0.508551 -0.598995 + H -3.043302 -0.966615 1.157594 + H -1.755071 0.897507 -0.308897 + C -0.975221 1.584016 -0.012745 + C 0.229929 0.800798 0.482304 + C 0.829157 -0.099277 -0.591783 + C 2.048648 -0.874411 -0.119246 + O 3.117308 -0.041764 0.293705 + H -0.759363 2.171010 -0.907477 + H -1.400768 2.234705 0.752855 + H -0.065640 0.175258 1.331749 + H 0.999869 1.479250 0.856373 + H 0.078227 -0.816176 -0.941096 + H 1.102961 0.504066 -1.466238 + H 1.791082 -1.475277 0.756046 + H 2.380434 -1.566699 -0.902893 + H 3.414535 0.463686 -0.464340 + 18 + IRC step # -9, E = -384.602434 + O -2.456389 -1.228842 0.435672 + O -2.880686 -0.549392 -0.610997 + H -3.043691 -0.967251 1.164516 + H -1.758496 0.912664 -0.317484 + C -0.969450 1.593371 -0.013832 + C 0.231642 0.804665 0.482041 + C 0.829739 -0.098475 -0.591971 + C 2.049034 -0.874414 -0.118928 + O 3.118848 -0.043425 0.293094 + H -0.741645 2.187089 -0.898636 + H -1.387726 2.244878 0.754035 + H -0.065280 0.178295 1.332180 + H 1.002373 1.479379 0.856113 + H 0.078017 -0.813623 -0.939339 + H 1.103904 0.504761 -1.466346 + H 1.791212 -1.475065 0.755889 + H 2.379169 -1.566797 -0.903235 + H 3.413749 0.464739 -0.464104 + 18 + IRC step # -10, E = -384.602895 + O -2.461911 -1.231976 0.434269 + O -2.887189 -0.563787 -0.610246 + H -3.042742 -0.967817 1.165207 + H -1.758128 0.918374 -0.319750 + C -0.969381 1.594346 -0.014188 + C 0.231818 0.804113 0.481978 + C 0.830006 -0.097528 -0.591372 + C 2.048890 -0.874319 -0.119192 + O 3.119386 -0.043833 0.292974 + H -0.736107 2.192373 -0.896924 + H -1.384153 2.248030 0.754786 + H -0.065222 0.179704 1.331810 + H 1.003657 1.479992 0.856244 + H 0.077668 -0.813138 -0.939048 + H 1.104258 0.504934 -1.466469 + H 1.791194 -1.475074 0.756018 + H 2.378785 -1.566919 -0.903376 + H 3.413497 0.465081 -0.464052 + 18 + IRC step # -11, E = -384.604269 + O -2.473520 -1.254062 0.437146 + O -2.916295 -0.609112 -0.619641 + H -3.043023 -0.968114 1.172142 + H -1.760649 0.936346 -0.329834 + C -0.962963 1.604674 -0.015377 + C 0.233401 0.807539 0.481664 + C 0.830467 -0.096453 -0.591419 + C 2.048974 -0.874362 -0.119125 + O 3.120996 -0.045602 0.292156 + H -0.716334 2.209925 -0.888013 + H -1.370726 2.258421 0.756767 + H -0.065608 0.183266 1.332159 + H 1.006231 1.480516 0.855835 + H 0.077171 -0.810570 -0.937706 + H 1.105369 0.505663 -1.466347 + H 1.791185 -1.474757 0.755956 + H 2.377092 -1.567154 -0.903908 + H 3.412561 0.466394 -0.463788 + 18 + IRC step # -12, E = -384.604560 + O -2.478250 -1.257431 0.436769 + O -2.921627 -0.620987 -0.619057 + H -3.041982 -0.968564 1.172286 + H -1.759762 0.941607 -0.331826 + C -0.962661 1.605817 -0.015650 + C 0.233449 0.807121 0.481609 + C 0.830607 -0.095754 -0.590917 + C 2.048836 -0.874293 -0.119335 + O 3.121335 -0.045962 0.291976 + H -0.711701 2.214319 -0.886618 + H -1.367957 2.260848 0.757426 + H -0.065769 0.184510 1.331772 + H 1.007287 1.480963 0.855977 + H 0.076752 -0.810185 -0.937529 + H 1.105678 0.505872 -1.466460 + H 1.791126 -1.474741 0.756046 + H 2.376668 -1.567282 -0.904049 + H 3.412296 0.466698 -0.463753 + 18 + IRC step # -13, E = -384.605540 + O -2.489718 -1.280044 0.439883 + O -2.947747 -0.664435 -0.626150 + H -3.041774 -0.968302 1.177990 + H -1.760356 0.959741 -0.341962 + C -0.955332 1.616771 -0.016576 + C 0.234981 0.810553 0.481267 + C 0.830718 -0.094765 -0.591169 + C 2.048572 -0.874437 -0.119427 + O 3.122498 -0.047597 0.291015 + H -0.693054 2.231039 -0.878631 + H -1.356345 2.270119 0.759646 + H -0.067101 0.188094 1.331870 + H 1.009786 1.481071 0.855840 + H 0.075823 -0.807824 -0.936512 + H 1.106642 0.506604 -1.466182 + H 1.790923 -1.474417 0.756003 + H 2.374652 -1.567611 -0.904611 + H 3.411157 0.467995 -0.463627 + 18 + IRC step # -14, E = -384.605684 + O -2.493017 -1.282237 0.439715 + O -2.950696 -0.671940 -0.625422 + H -3.040902 -0.968600 1.177853 + H -1.759290 0.963207 -0.343176 + C -0.955448 1.617370 -0.016842 + C 0.234977 0.810079 0.481271 + C 0.830732 -0.094291 -0.590686 + C 2.048405 -0.874355 -0.119562 + O 3.122619 -0.047815 0.290863 + H -0.690160 2.233935 -0.877875 + H -1.354763 2.271628 0.760084 + H -0.067302 0.189002 1.331482 + H 1.010703 1.481331 0.856101 + H 0.075563 -0.807543 -0.936470 + H 1.106813 0.506767 -1.466347 + H 1.790826 -1.474410 0.756051 + H 2.374338 -1.567737 -0.904730 + H 3.410926 0.468166 -0.463640 + 18 + IRC step # -15, E = -384.606483 + O -2.506392 -1.307163 0.443321 + O -2.976257 -0.718415 -0.631020 + H -3.039707 -0.967776 1.182897 + H -1.757584 0.982817 -0.354033 + C -0.947272 1.629401 -0.017779 + C 0.236669 0.813826 0.481003 + C 0.830624 -0.092895 -0.590843 + C 2.047661 -0.874513 -0.119815 + O 3.123345 -0.049419 0.289705 + H -0.671022 2.251960 -0.869900 + H -1.343739 2.281082 0.762377 + H -0.069548 0.193174 1.331155 + H 1.014209 1.480757 0.856790 + H 0.074548 -0.804881 -0.935860 + H 1.107539 0.507527 -1.466149 + H 1.790204 -1.474107 0.755989 + H 2.371769 -1.568210 -0.905376 + H 3.409279 0.469393 -0.463795 + 18 + IRC step # -16, E = -384.606565 + O -2.508923 -1.309120 0.443373 + O -2.978299 -0.724015 -0.630393 + H -3.038977 -0.967891 1.182685 + H -1.756476 0.985400 -0.354946 + C -0.947375 1.629922 -0.017990 + C 0.236697 0.813386 0.481036 + C 0.830604 -0.092560 -0.590443 + C 2.047499 -0.874424 -0.119900 + O 3.123377 -0.049589 0.289558 + H -0.668885 2.254230 -0.869413 + H -1.342707 2.282218 0.762714 + H -0.069807 0.193897 1.330779 + H 1.015059 1.480906 0.857136 + H 0.074299 -0.804637 -0.935870 + H 1.107675 0.507729 -1.466346 + H 1.790057 -1.474083 0.755999 + H 2.371466 -1.568302 -0.905467 + H 3.409043 0.469490 -0.463844 + ============================================ + Total job time: 3228.21s(wall), 50760.47s(cpu) + Tue Feb 13 19:10:10 2024 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/arc/testing/normal_mode/HO2/qchem-freq.out b/arc/testing/normal_mode/HO2/qchem-freq.out new file mode 100644 index 0000000000..11dbe6ec4d --- /dev/null +++ b/arc/testing/normal_mode/HO2/qchem-freq.out @@ -0,0 +1,1720 @@ + +Running Job 1 of 2 dft-d_freq.in +qchem dft-d_freq.in_43373.0 /gtmp/qchem43373/ 1 +/usr/local/qchem/exe/qcprog.exe_s dft-d_freq.in_43373.0 /gtmp/qchem43373/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 6.1, Q-Chem, Inc., Pleasanton, CA (2022) + + License issued to: SRG Alon Grinberg Dana, Technion + + E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, + N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, + A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, + I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, + S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, + M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, + A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, + K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, + H. Burton, A. Carreras, K. Carter-Fenk, Mathew Chow, Romit Chakraborty, + Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, + V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, + M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, + Qingguo Feng, T. Friedhoff, Thomas Froitzheim, B. Ganoe, J. Gayvert, + Qinghui Ge, G. Gidofalvi, M. Gimferrer, M. Goldey, Montgomery Gray, + J. Gomes, C. Gonzalez-Espinoza, S. Gulania, A. Gunina, J. A. Gyamfi, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, + M. Hernandez Vera, M. Hodecker, Z. C. Holden, S. Houck, Xunkun Huang, + Kerwin Hui, B. C. Huynh, K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, + Hanjie Jiang, Subrata Jana, B. Kaduk, S. Kaehler, R. Kang, + K. 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Sharma, Hengyuan Shen, W. Skomorowski, D. W. Small, + C. J. Stein, Alistair J. Sterling, Yingli Su, Yu-Chuan Su, + E. J. Sundstrom, J. Talbot, Zhen Tao, J. Thirman, Hung-Yi Tsai, + T. Tsuchimochi, N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, + J. Wenzel, Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, + S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang, + Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, + N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, + Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III, + R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, + W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, + W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, + Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall, + C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, + J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao, + L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, + A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang, + T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, + S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, + K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, + G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, + L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, + J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, + A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, + C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, + W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, + Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, + L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, + D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, + T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, + J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, + M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, + A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, + V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, + C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao + + Please cite Q-Chem as follows: + "Software for the frontiers of quantum chemistry: + An overview of developments in the Q-Chem 5 package" + J. Chem. Phys. 155, 084801 (2021) + https://doi.org/10.1063/5.0055522 (open access) + + Q-Chem 6.1.0 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). + http://arma.sourceforge.net/ + + Q-Chem begins on Tue Nov 28 13:50:09 2023 + + Host: +0 + + Scratch files written to /gtmp/qchem43373// + Jul923 |scratch|qcdevops|jenkins|workspace|build_RNUM DZOC + Processing $rem in /usr/local/qchem/config/preferences: + Processing $rem in /home/calvin.p/.qchemrc: + + Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$molecule + +0 2 +O 0.99430700 -0.17969800 0.00000000 +O -0.15947400 0.43943500 0.00000000 +H -0.83483300 -0.25973700 0.00000000 + +$end + +$rem +JOBTYPE OPT +EXCHANGE B3LYP +CORRELATION LYP +BASIS AUG-CC-PVDZ +EMPIRICAL_DISPERSION TRUE +GEOM_OPT_TOL_GRADIENT 1 +$end + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7103679669 -0.0276214016 -0.0000000000 + 2 O -0.5901834709 0.1243727603 0.0000000000 + 3 H -0.9614759683 -0.7740108693 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.53191982 hartrees + There are 9 alpha and 8 beta electrons + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + + Total QAlloc Memory Limit 8000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + ----------------------------------------------------------------------- + STARTING GEOMETRY OPTIMIZER USING LIBOPT3 + by Peter F. McLaughlin, Yu Zhang, Evgeny Epifanovsky + ----------------------------------------------------------------------- + + Initial Energy and Gradient Calculation + -- Checking Topology for Ill-Behaving Coordinates -- + + ------------------------------------------- + Coordinate | Removed | Additions + ------------------------------------------- + Bonds 0 0 + Angles 0 0 + Torsions 0 0 + Co-Linear Type5s 0 0 + Co-Linear Type6s 0 0 + ------------------------------------------- + Done Checking Topology + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7103679669 -0.0276214016 0.0000000000 + 2 O -0.5901834709 0.1243727603 0.0000000000 + 3 H -0.9614759683 -0.7740108693 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.53191982 hartrees + There are 9 alpha and 8 beta electrons + + Distance Matrix (Angstroms) + O ( 1) O ( 2) + O ( 2) 1.309403 + H ( 3) 1.830890 0.972086 + + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + A cutoff of 1.0D-12 yielded 276 shell pairs + There are 1604 function pairs ( 1854 Cartesian) + Smallest overlap matrix eigenvalue = 9.47E-04 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000003 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 17.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0280 kcal/mol + Empirical dispersion = -0.000044671 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0280 kcal/mol + Empirical dispersion = -0.000044671 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0280 kcal/mol + Empirical dispersion = -0.000044671 hartree + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -151.0813747980 3.40e-02 + 2 -150.9119704252 3.99e-03 + 3 -150.8976474874 5.70e-03 + 4 -150.9322707728 1.82e-03 + 5 -150.9357478137 5.50e-04 + 6 -150.9360790928 1.69e-04 + 7 -150.9361279786 4.26e-05 + 8 -150.9361327152 1.16e-05 + 9 -150.9361330043 1.52e-06 + 10 -150.9361330136 4.76e-07 + 11 -150.9361330144 1.17e-07 + 12 -150.9361330145 3.27e-08 + 13 -150.9361330145 4.84e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 1.47s wall 1.00s + = 0.753905309 + SCF energy in the final basis set = -150.9361330145 + Total energy in the final basis set = -150.9361330145 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.284 -19.241 -1.227 -0.888 -0.582 -0.514 -0.499 -0.313 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 2 A" + -0.309 + 7 A' + -- Virtual -- + -0.027 0.040 0.083 0.104 0.128 0.151 0.154 0.167 + 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' 4 A" + 0.168 0.222 0.270 0.326 0.352 0.462 0.661 0.761 + 14 A' 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' 6 A" + 0.767 0.824 0.867 0.908 0.965 1.016 1.019 1.042 + 20 A' 7 A" 21 A' 22 A' 8 A" 9 A" 23 A' 10 A" + 1.070 1.113 1.160 1.324 1.438 1.460 1.791 1.945 + 24 A' 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" 29 A' + 2.053 2.119 2.400 2.885 2.886 3.037 3.139 3.160 + 30 A' 31 A' 32 A' 13 A" 33 A' 34 A' 14 A" 35 A' + 3.223 3.300 3.462 3.473 3.697 3.878 + 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.275 -19.221 -1.200 -0.846 -0.567 -0.483 -0.435 -0.289 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.132 -0.025 0.047 0.084 0.111 0.130 0.154 0.166 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.169 0.179 0.223 0.272 0.330 0.353 0.464 0.662 + 14 A' 4 A" 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' + 0.772 0.779 0.840 0.870 0.912 0.980 1.030 1.056 + 6 A" 20 A' 7 A" 21 A' 22 A' 8 A" 23 A' 9 A" + 1.078 1.084 1.123 1.170 1.330 1.462 1.466 1.793 + 24 A' 10 A" 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" + 1.947 2.059 2.130 2.403 2.907 2.917 3.045 3.186 + 29 A' 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" + 3.212 3.254 3.320 3.475 3.518 3.716 3.892 + 35 A' 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.176544 0.735942 + 2 O 0.009337 0.284032 + 3 H 0.167207 -0.019974 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6546 Y -1.4934 Z -0.0000 + Tot 2.2289 + Quadrupole Moments (Debye-Ang) + XX -10.6962 XY 1.6945 YY -10.5708 + XZ 0.0000 YZ 0.0000 ZZ -11.1551 + Octopole Moments (Debye-Ang^2) + XXX -2.3840 XXY -1.8491 XYY -1.8631 + YYY -1.4000 XXZ -0.0000 XYZ -0.0000 + YYZ -0.0000 XZZ -0.0118 YZZ -0.1809 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -36.6225 XXXY 1.8800 XXYY -8.2219 + XYYY 1.7184 YYYY -11.0574 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -8.2027 XYZZ 0.2396 YYZZ -3.5036 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -9.0249 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 + 1 -0.0162694 0.0128552 0.0034141 + 2 0.0013410 -0.0078236 0.0064826 + 3 -0.0000000 -0.0000000 0.0000000 + Max gradient component = 1.627E-02 + RMS gradient = 7.793E-03 + Gradient time: CPU 0.32 s wall 0.35 s + + ***************************************************** + Starting BFGS Algorithm + ***************************************************** + LIBOPT3 RUN PARAMETERS + + Geometry Optimization Coordinates : + Delocalized Natural Internal Coordinates + + Step Length Selection Method : + Eigenvector Following Algorithm + + Step Length Limiter : + Root-Mean-Square of Gradient + + Convergence Criteria : + Max Gradient Component 1.00000000e-06 + Max Displacement Component 1.20000000e-03 + Absolute Energy Difference 1.00000000e-06 + + Initial Hessian : + Approximate Hessian - Simple Internal Coordinate Scaled + + Type of Verification : + Verify with final updated Hessian + ***************************************************** + + OPTIMIZATION CYCLE: 1 + + Scaling Magnitude of Eigenvalues + Minimum: -25.00000000 Maximum: 25.00000000 + 3 Hessian Eigenvalues to form next step + 0.20000000 0.50000000 0.50000000 + + + Minimum Search taking a RFO step + Searching for Lambda that minimizes along all modes + Value of Lambda -0.00064662 + Norm of Stepsize 0.03628454 + RMS of Stepsize 0.02094889 + + Performing Iterative Coordinate Back-Transformation + + Starting from Previous Position + + iter: 0 rms: 1.1506394342e-02 maxdev: 2.5798142650e-02 + iter: 1 rms: 2.3937350587e-05 maxdev: 4.5012459387e-05 + iter: 2 rms: 6.0618381501e-10 maxdev: 1.1006736424e-09 Success! + + Finished Iterative Coordinate Back-Transformation + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7240296565 -0.0239268349 -0.0000000000 + 2 O -0.5941853341 0.1255173940 0.0000000000 + 3 H -0.9711357946 -0.7788500696 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.13041638 hartrees + There are 9 alpha and 8 beta electrons + + Distance Matrix (Angstroms) + O ( 1) O ( 2) + O ( 2) 1.326659 + H ( 3) 1.855666 0.979782 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 3.3695691318e-10 hartrees + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + A cutoff of 1.0D-12 yielded 276 shell pairs + There are 1604 function pairs ( 1854 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-03 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0317 kcal/mol + Empirical dispersion = -0.000050453 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0317 kcal/mol + Empirical dispersion = -0.000050453 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0317 kcal/mol + Empirical dispersion = -0.000050453 hartree + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -150.9362244282 3.89e-04 + 2 -150.9364360987 5.48e-05 + 3 -150.9364359932 6.87e-05 + 4 -150.9364403449 2.51e-05 + 5 -150.9364410353 9.43e-06 + 6 -150.9364411479 2.18e-06 + 7 -150.9364411595 8.13e-07 + 8 -150.9364411613 8.36e-08 + 9 -150.9364411613 2.49e-08 + 10 -150.9364411613 7.45e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 1.08s wall 1.00s + = 0.753975055 + SCF energy in the final basis set = -150.9364411613 + Total energy in the final basis set = -150.9364411613 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.283 -19.244 -1.216 -0.890 -0.579 -0.509 -0.496 -0.317 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 2 A" + -0.311 + 7 A' + -- Virtual -- + -0.028 0.034 0.083 0.104 0.127 0.140 0.154 0.167 + 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' 4 A" + 0.167 0.221 0.270 0.325 0.349 0.460 0.660 0.760 + 14 A' 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' 6 A" + 0.766 0.820 0.867 0.907 0.964 1.013 1.016 1.040 + 20 A' 7 A" 21 A' 22 A' 8 A" 9 A" 23 A' 10 A" + 1.063 1.122 1.159 1.321 1.435 1.453 1.787 1.946 + 24 A' 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" 29 A' + 2.037 2.093 2.399 2.882 2.903 3.053 3.140 3.161 + 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" 35 A' + 3.222 3.284 3.443 3.452 3.689 3.866 + 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.275 -19.224 -1.188 -0.848 -0.563 -0.480 -0.430 -0.292 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.136 -0.026 0.042 0.084 0.111 0.129 0.154 0.154 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.169 0.178 0.223 0.272 0.329 0.350 0.463 0.661 + 14 A' 4 A" 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' + 0.772 0.778 0.835 0.870 0.911 0.978 1.028 1.053 + 6 A" 20 A' 7 A" 21 A' 22 A' 8 A" 23 A' 9 A" + 1.071 1.083 1.131 1.169 1.327 1.459 1.460 1.789 + 24 A' 10 A" 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" + 1.948 2.043 2.104 2.402 2.902 2.936 3.062 3.188 + 29 A' 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" + 3.213 3.252 3.304 3.455 3.497 3.706 3.880 + 35 A' 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.166966 0.742034 + 2 O -0.007970 0.277645 + 3 H 0.174936 -0.019678 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6384 Y -1.5058 Z -0.0000 + Tot 2.2252 + Quadrupole Moments (Debye-Ang) + XX -10.6438 XY 1.7145 YY -10.5859 + XZ 0.0000 YZ -0.0000 ZZ -11.1901 + Octopole Moments (Debye-Ang^2) + XXX -2.5180 XXY -1.9062 XYY -1.9348 + YYY -1.4874 XXZ -0.0000 XYZ -0.0000 + YYZ -0.0000 XZZ -0.0270 YZZ -0.2010 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -37.3039 XXXY 1.9034 XXYY -8.3338 + XYYY 1.6985 YYYY -11.1146 XXXZ -0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -8.3444 XYZZ 0.2237 YYZZ -3.5282 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -9.0865 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 + 1 0.0000783 0.0013838 -0.0014620 + 2 0.0010662 -0.0014992 0.0004330 + 3 -0.0000000 0.0000000 0.0000000 + Max gradient component = 1.499E-03 + RMS gradient = 9.208E-04 + Gradient time: CPU 0.30 s wall 0.32 s + + Step 1 : + Energy is -150.9364411613 + Maximum Tolerance Converged? + Gradient 2.40246156e-03 1.00000000e-06 false + Displacement 2.32611209e-02 1.20000000e-03 false + Energy change 3.08146817e-04 1.00000000e-06 false + + + OPTIMIZATION CYCLE: 2 + + Scaling Magnitude of Eigenvalues + Minimum: -25.00000000 Maximum: 25.00000000 + 3 Hessian Eigenvalues to form next step + 0.20322169 0.49738677 0.50961491 + + + Minimum Search taking a RFO step + Searching for Lambda that minimizes along all modes + Value of Lambda -0.00003603 + Norm of Stepsize 0.01319636 + RMS of Stepsize 0.00761892 + + Performing Iterative Coordinate Back-Transformation + + Starting from Previous Position + + iter: 0 rms: 4.6979026007e-03 maxdev: 9.1831025035e-03 + iter: 1 rms: 2.0558760936e-05 maxdev: 3.4828586640e-05 + iter: 2 rms: 9.4690718972e-11 maxdev: 1.7361994517e-10 Success! + + Finished Iterative Coordinate Back-Transformation + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7217286956 -0.0270433106 -0.0000000000 + 2 O -0.5967623147 0.1287415723 0.0000000000 + 3 H -0.9662578531 -0.7789577724 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.11966815 hartrees + There are 9 alpha and 8 beta electrons + + Distance Matrix (Angstroms) + O ( 1) O ( 2) + O ( 2) 1.327662 + H ( 3) 1.847884 0.980023 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 3.3711698146e-10 hartrees + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + A cutoff of 1.0D-12 yielded 276 shell pairs + There are 1604 function pairs ( 1854 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-03 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048602 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048602 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048602 hartree + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -150.9364319529 1.29e-04 + 2 -150.9364571008 2.68e-05 + 3 -150.9364546329 5.58e-05 + 4 -150.9364580853 4.45e-06 + 5 -150.9364581046 1.99e-06 + 6 -150.9364581096 3.33e-07 + 7 -150.9364581098 8.02e-08 + 8 -150.9364581098 2.81e-08 + 9 -150.9364581098 5.45e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 0.96s wall 2.00s + = 0.753978717 + SCF energy in the final basis set = -150.9364581098 + Total energy in the final basis set = -150.9364581098 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.284 -19.244 -1.216 -0.889 -0.578 -0.508 -0.496 -0.317 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 2 A" + -0.312 + 7 A' + -- Virtual -- + -0.028 0.034 0.083 0.104 0.127 0.139 0.154 0.167 + 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' 4 A" + 0.167 0.221 0.269 0.325 0.350 0.460 0.659 0.762 + 14 A' 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' 6 A" + 0.767 0.819 0.867 0.907 0.963 1.013 1.016 1.040 + 20 A' 7 A" 21 A' 22 A' 8 A" 9 A" 23 A' 10 A" + 1.063 1.121 1.159 1.320 1.435 1.456 1.786 1.933 + 24 A' 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" 29 A' + 2.037 2.097 2.396 2.883 2.905 3.053 3.140 3.162 + 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" 35 A' + 3.222 3.284 3.447 3.450 3.682 3.867 + 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.275 -19.224 -1.188 -0.847 -0.563 -0.480 -0.430 -0.292 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.136 -0.026 0.042 0.084 0.111 0.129 0.153 0.154 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.169 0.178 0.223 0.271 0.328 0.351 0.462 0.661 + 14 A' 4 A" 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' + 0.773 0.780 0.834 0.870 0.911 0.977 1.027 1.053 + 6 A" 20 A' 7 A" 21 A' 22 A' 8 A" 23 A' 9 A" + 1.071 1.083 1.130 1.169 1.325 1.459 1.463 1.788 + 24 A' 10 A" 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" + 1.936 2.043 2.108 2.400 2.903 2.937 3.062 3.189 + 29 A' 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" + 3.214 3.251 3.303 3.459 3.495 3.700 3.881 + 35 A' 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.168182 0.742490 + 2 O -0.009099 0.277217 + 3 H 0.177281 -0.019707 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6305 Y -1.5042 Z 0.0000 + Tot 2.2184 + Quadrupole Moments (Debye-Ang) + XX -10.6627 XY 1.7057 YY -10.5802 + XZ 0.0000 YZ 0.0000 ZZ -11.1916 + Octopole Moments (Debye-Ang^2) + XXX -2.4168 XXY -1.8989 XYY -1.9087 + YYY -1.4864 XXZ 0.0000 XYZ -0.0000 + YYZ -0.0000 XZZ -0.0041 YZZ -0.2025 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -37.3186 XXXY 1.9311 XXYY -8.3368 + XYYY 1.7783 YYYY -11.1293 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.3401 XYZZ 0.2482 YYZZ -3.5322 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -9.0889 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 + 1 -0.0002542 0.0004073 -0.0001531 + 2 -0.0000761 0.0006429 -0.0005668 + 3 0.0000000 -0.0000000 0.0000000 + Max gradient component = 6.429E-04 + RMS gradient = 3.324E-04 + Gradient time: CPU 0.31 s wall 0.33 s + + Step 2 : + Energy is -150.9364581098 + Maximum Tolerance Converged? + Gradient 4.96148536e-04 1.00000000e-06 false + Displacement 1.02862432e-02 1.20000000e-03 false + Energy change 1.69484940e-05 1.00000000e-06 false + + + OPTIMIZATION CYCLE: 3 + + Scaling Magnitude of Eigenvalues + Minimum: -25.00000000 Maximum: 25.00000000 + 3 Hessian Eigenvalues to form next step + 0.20991837 0.50165200 0.51857780 + + + Minimum Search taking a RFO step + Searching for Lambda that minimizes along all modes + Value of Lambda -0.00000090 + Norm of Stepsize 0.00134863 + RMS of Stepsize 0.00077863 + + Performing Iterative Coordinate Back-Transformation + + Starting from Previous Position + + iter: 0 rms: 3.1815492080e-04 maxdev: 6.8446598095e-04 + iter: 1 rms: 5.7027117041e-08 maxdev: 1.3078473748e-07 Success! + + Finished Iterative Coordinate Back-Transformation + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7218893773 -0.0269546199 -0.0000000000 + 2 O -0.5968779260 0.1283793759 0.0000000000 + 3 H -0.9663029236 -0.7786842666 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.11798614 hartrees + There are 9 alpha and 8 beta electrons + + Distance Matrix (Angstroms) + O ( 1) O ( 2) + O ( 2) 1.327884 + H ( 3) 1.847996 0.979408 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 3.3713941007e-10 hartrees + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + A cutoff of 1.0D-12 yielded 276 shell pairs + There are 1604 function pairs ( 1854 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-03 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048628 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048628 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048628 hartree + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -150.9364583502 1.35e-05 + 2 -150.9364585904 3.92e-06 + 3 -150.9364585470 7.42e-06 + 4 -150.9364586080 6.47e-07 + 5 -150.9364586084 1.56e-07 + 6 -150.9364586084 7.20e-08 + 7 -150.9364586085 2.22e-08 + 8 -150.9364586085 4.27e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 1.11s wall 1.00s + = 0.753978475 + SCF energy in the final basis set = -150.9364586085 + Total energy in the final basis set = -150.9364586085 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.284 -19.244 -1.215 -0.889 -0.578 -0.508 -0.496 -0.317 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 2 A" + -0.312 + 7 A' + -- Virtual -- + -0.028 0.034 0.083 0.104 0.127 0.139 0.154 0.167 + 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' 4 A" + 0.167 0.221 0.270 0.325 0.350 0.460 0.659 0.762 + 14 A' 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' 6 A" + 0.767 0.819 0.867 0.907 0.963 1.013 1.016 1.040 + 20 A' 7 A" 21 A' 22 A' 8 A" 9 A" 23 A' 10 A" + 1.063 1.122 1.159 1.320 1.435 1.456 1.786 1.934 + 24 A' 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" 29 A' + 2.038 2.097 2.397 2.883 2.905 3.053 3.140 3.162 + 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" 35 A' + 3.222 3.284 3.446 3.450 3.683 3.867 + 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.275 -19.224 -1.188 -0.847 -0.563 -0.480 -0.430 -0.292 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.136 -0.026 0.042 0.084 0.111 0.129 0.153 0.154 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.169 0.178 0.223 0.271 0.328 0.351 0.462 0.661 + 14 A' 4 A" 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' + 0.773 0.780 0.834 0.870 0.911 0.977 1.027 1.053 + 6 A" 20 A' 7 A" 21 A' 22 A' 8 A" 23 A' 9 A" + 1.071 1.083 1.130 1.169 1.325 1.459 1.463 1.789 + 24 A' 10 A" 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" + 1.936 2.044 2.108 2.400 2.903 2.937 3.062 3.189 + 29 A' 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" + 3.214 3.251 3.303 3.458 3.495 3.701 3.881 + 35 A' 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.168075 0.742619 + 2 O -0.008584 0.277061 + 3 H 0.176660 -0.019680 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6301 Y -1.5042 Z -0.0000 + Tot 2.2181 + Quadrupole Moments (Debye-Ang) + XX -10.6611 XY 1.7061 YY -10.5808 + XZ 0.0000 YZ 0.0000 ZZ -11.1913 + Octopole Moments (Debye-Ang^2) + XXX -2.4187 XXY -1.8982 XYY -1.9091 + YYY -1.4827 XXZ 0.0000 XYZ -0.0000 + YYZ -0.0000 XZZ -0.0044 YZZ -0.2015 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -37.3231 XXXY 1.9314 XXYY -8.3374 + XYYY 1.7752 YYYY -11.1251 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.3411 XYZZ 0.2475 YYZZ -3.5312 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -9.0886 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 + 1 -0.0000403 0.0000819 -0.0000417 + 2 -0.0000301 0.0000682 -0.0000381 + 3 0.0000000 -0.0000000 -0.0000000 + Max gradient component = 8.193E-05 + RMS gradient = 4.356E-05 + Gradient time: CPU 0.30 s wall 0.32 s + + Step 3 : + Energy is -150.9364586085 + Maximum Tolerance Converged? + Gradient 7.32847939e-05 1.00000000e-06 false + Displacement 1.00018462e-03 1.20000000e-03 true + Energy change 4.98661024e-07 1.00000000e-06 true + + + OPTIMIZATION CYCLE: 4 + + Scaling Magnitude of Eigenvalues + Minimum: -25.00000000 Maximum: 25.00000000 + 3 Hessian Eigenvalues to form next step + 0.21282077 0.45102097 0.50691604 + + + Minimum Search taking a RFO step + Searching for Lambda that minimizes along all modes + Value of Lambda -0.00000002 + Norm of Stepsize 0.00019132 + RMS of Stepsize 0.00011046 + + Performing Iterative Coordinate Back-Transformation + + Starting from Previous Position + + iter: 0 rms: 4.3621495022e-05 maxdev: 8.4191876927e-05 + iter: 1 rms: 1.5173369444e-09 maxdev: 2.6732567240e-09 Success! + + Finished Iterative Coordinate Back-Transformation + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7219074903 -0.0269654775 -0.0000000000 + 2 O -0.5969224778 0.1283564601 0.0000000000 + 3 H -0.9662764847 -0.7786504933 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.11719978 hartrees + There are 9 alpha and 8 beta electrons + + Distance Matrix (Angstroms) + O ( 1) O ( 2) + O ( 2) 1.327945 + H ( 3) 1.847971 0.979328 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 3.3715346742e-10 hartrees + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + A cutoff of 1.0D-12 yielded 276 shell pairs + There are 1604 function pairs ( 1854 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-03 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -150.9364586106 1.90e-06 + 2 -150.9364586154 7.46e-07 + 3 -150.9364586142 1.31e-06 + 4 -150.9364586161 1.10e-07 + 5 -150.9364586161 3.56e-08 + 6 -150.9364586161 1.45e-08 + 7 -150.9364586161 3.89e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 0.75s wall 0.00s + = 0.753978553 + SCF energy in the final basis set = -150.9364586161 + Total energy in the final basis set = -150.9364586161 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.284 -19.244 -1.215 -0.889 -0.578 -0.508 -0.496 -0.317 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 2 A" + -0.312 + 7 A' + -- Virtual -- + -0.028 0.034 0.083 0.104 0.127 0.139 0.154 0.167 + 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' 4 A" + 0.167 0.221 0.270 0.325 0.350 0.460 0.659 0.762 + 14 A' 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' 6 A" + 0.767 0.819 0.867 0.907 0.963 1.013 1.016 1.040 + 20 A' 7 A" 21 A' 22 A' 8 A" 9 A" 23 A' 10 A" + 1.063 1.122 1.159 1.320 1.435 1.456 1.786 1.934 + 24 A' 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" 29 A' + 2.038 2.097 2.397 2.883 2.905 3.053 3.140 3.162 + 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" 35 A' + 3.222 3.284 3.446 3.450 3.683 3.867 + 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.275 -19.224 -1.188 -0.847 -0.563 -0.480 -0.430 -0.292 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.136 -0.026 0.042 0.084 0.111 0.129 0.153 0.154 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.169 0.178 0.223 0.271 0.328 0.351 0.462 0.661 + 14 A' 4 A" 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' + 0.773 0.780 0.834 0.870 0.911 0.977 1.027 1.053 + 6 A" 20 A' 7 A" 21 A' 22 A' 8 A" 23 A' 9 A" + 1.071 1.083 1.130 1.169 1.325 1.459 1.463 1.789 + 24 A' 10 A" 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" + 1.936 2.044 2.108 2.400 2.903 2.937 3.062 3.189 + 29 A' 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" + 3.214 3.251 3.303 3.458 3.495 3.701 3.881 + 35 A' 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.168060 0.742649 + 2 O -0.008538 0.277027 + 3 H 0.176598 -0.019676 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6300 Y -1.5042 Z -0.0000 + Tot 2.2180 + Quadrupole Moments (Debye-Ang) + XX -10.6610 XY 1.7061 YY -10.5809 + XZ -0.0000 YZ 0.0000 ZZ -11.1913 + Octopole Moments (Debye-Ang^2) + XXX -2.4183 XXY -1.8981 XYY -1.9090 + YYY -1.4822 XXZ -0.0000 XYZ -0.0000 + YYZ 0.0000 XZZ -0.0043 YZZ -0.2014 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -37.3246 XXXY 1.9317 XXYY -8.3376 + XYYY 1.7754 YYYY -11.1247 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 + XXZZ -8.3414 XYZZ 0.2476 YYZZ -3.5311 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -9.0887 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 + 1 0.0000052 0.0000136 -0.0000188 + 2 -0.0000338 0.0000098 0.0000240 + 3 -0.0000000 0.0000000 -0.0000000 + Max gradient component = 3.384E-05 + RMS gradient = 1.628E-05 + Gradient time: CPU 0.30 s wall 0.34 s + + Step 4 : + Energy is -150.9364586161 + Maximum Tolerance Converged? + Gradient 1.30464651e-06 1.00000000e-06 false + Displacement 1.80480826e-04 1.20000000e-03 true + Energy change 7.61880870e-09 1.00000000e-06 true + + + OPTIMIZATION CYCLE: 5 + + Scaling Magnitude of Eigenvalues + Minimum: -25.00000000 Maximum: 25.00000000 + 3 Hessian Eigenvalues to form next step + 0.21119522 0.45188766 0.50615056 + + + Minimum Search taking a RFO step + Searching for Lambda that minimizes along all modes + Value of Lambda -0.00000000 + Norm of Stepsize 0.00000497 + RMS of Stepsize 0.00000287 + + Performing Iterative Coordinate Back-Transformation + + Starting from Previous Position + + iter: 0 rms: 1.1374289509e-06 maxdev: 2.2598205355e-06 + iter: 1 rms: 1.5517970819e-12 maxdev: 3.2401637605e-12 Success! + + Finished Iterative Coordinate Back-Transformation + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7219082827 -0.0269659487 -0.0000000000 + 2 O -0.5969236737 0.1283572902 0.0000000000 + 3 H -0.9662760813 -0.7786508521 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.11715635 hartrees + There are 9 alpha and 8 beta electrons + + Distance Matrix (Angstroms) + O ( 1) O ( 2) + O ( 2) 1.327947 + H ( 3) 1.847971 0.979329 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 3.3715435050e-10 hartrees + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + A cutoff of 1.0D-12 yielded 276 shell pairs + There are 1604 function pairs ( 1854 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-03 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -150.9364586161 5.20e-08 + 2 -150.9364586161 9.78e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 0.23s wall 0.00s + = 0.753978560 + SCF energy in the final basis set = -150.9364586161 + Total energy in the final basis set = -150.9364586161 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.284 -19.244 -1.215 -0.889 -0.578 -0.508 -0.496 -0.317 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 2 A" + -0.312 + 7 A' + -- Virtual -- + -0.028 0.034 0.083 0.104 0.127 0.139 0.154 0.167 + 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' 4 A" + 0.167 0.221 0.270 0.325 0.350 0.460 0.659 0.762 + 14 A' 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' 6 A" + 0.767 0.819 0.867 0.907 0.963 1.013 1.016 1.040 + 20 A' 7 A" 21 A' 22 A' 8 A" 9 A" 23 A' 10 A" + 1.063 1.122 1.159 1.320 1.435 1.456 1.786 1.934 + 24 A' 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" 29 A' + 2.038 2.097 2.397 2.883 2.905 3.053 3.140 3.162 + 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" 35 A' + 3.222 3.284 3.446 3.450 3.683 3.867 + 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.275 -19.224 -1.188 -0.847 -0.563 -0.480 -0.430 -0.292 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.136 -0.026 0.042 0.084 0.111 0.129 0.153 0.154 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.169 0.178 0.223 0.271 0.328 0.351 0.462 0.661 + 14 A' 4 A" 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' + 0.773 0.780 0.834 0.870 0.911 0.977 1.027 1.053 + 6 A" 20 A' 7 A" 21 A' 22 A' 8 A" 23 A' 9 A" + 1.071 1.083 1.130 1.169 1.325 1.459 1.463 1.789 + 24 A' 10 A" 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" + 1.936 2.044 2.108 2.400 2.903 2.937 3.062 3.189 + 29 A' 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" + 3.214 3.251 3.303 3.458 3.495 3.701 3.881 + 35 A' 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.168060 0.742649 + 2 O -0.008539 0.277027 + 3 H 0.176599 -0.019676 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6300 Y -1.5042 Z -0.0000 + Tot 2.2180 + Quadrupole Moments (Debye-Ang) + XX -10.6610 XY 1.7061 YY -10.5809 + XZ 0.0000 YZ 0.0000 ZZ -11.1913 + Octopole Moments (Debye-Ang^2) + XXX -2.4182 XXY -1.8981 XYY -1.9090 + YYY -1.4822 XXZ -0.0000 XYZ 0.0000 + YYZ -0.0000 XZZ -0.0042 YZZ -0.2014 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -37.3247 XXXY 1.9317 XXYY -8.3377 + XYYY 1.7754 YYYY -11.1247 XXXZ -0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.3414 XYZZ 0.2476 YYZZ -3.5311 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -9.0887 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 + 1 0.0000068 0.0000121 -0.0000189 + 2 -0.0000342 0.0000108 0.0000234 + 3 0.0000000 0.0000000 -0.0000000 + Max gradient component = 3.416E-05 + RMS gradient = 1.626E-05 + Gradient time: CPU 0.29 s wall 0.31 s + + Step 5 : + Energy is -150.9364586161 + Maximum Tolerance Converged? + Gradient 4.71326717e-08 1.00000000e-06 true + Displacement 3.67222683e-06 1.20000000e-03 true + Energy change 3.60955710e-12 1.00000000e-06 true + + Optimization Converged in 5 cycles + + ***************************************************** + End of BFGS Algorithm + ***************************************************** + ---------------------------------- + Verification of Optimization + ---------------------------------- + + Eigenvalues of Hessian in Optimization Verification + 0.20515302 0.45319386 0.51886790 + + + Found a minimum + --------------------------------- + End of Verification + --------------------------------- + + Final energy is -150.936458616073 + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7219082827 -0.0269659487 -0.0000000000 + 2 O -0.5969236737 0.1283572902 0.0000000000 + 3 H -0.9662760813 -0.7786508521 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.11715635 hartrees + There are 9 alpha and 8 beta electrons + +Z-matrix Print: +$molecule +0 2 +O +H 1 0.979329 +O 1 1.327947 2 105.440193 +$end + + ----------------------------------------------------------------------- + END OF GEOMETRY OPTIMIZER USING LIBOPT3 + ----------------------------------------------------------------------- + Total job time: 8.88s(wall), 7.72s(cpu) + Tue Nov 28 13:50:17 2023 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + + +Running Job 2 of 2 dft-d_freq.in +qchem dft-d_freq.in_43373.1 /gtmp/qchem43373/ 1 +/usr/local/qchem/exe/qcprog.exe_s dft-d_freq.in_43373.1 /gtmp/qchem43373/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 6.1, Q-Chem, Inc., Pleasanton, CA (2022) + + License issued to: SRG Alon Grinberg Dana, Technion + + E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, + N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, + A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, + I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, + S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, + M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, + A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, + K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, + H. Burton, A. Carreras, K. Carter-Fenk, Mathew Chow, Romit Chakraborty, + Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, + V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, + M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, + Qingguo Feng, T. Friedhoff, Thomas Froitzheim, B. Ganoe, J. Gayvert, + Qinghui Ge, G. Gidofalvi, M. Gimferrer, M. Goldey, Montgomery Gray, + J. Gomes, C. Gonzalez-Espinoza, S. Gulania, A. Gunina, J. A. Gyamfi, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, + M. Hernandez Vera, M. Hodecker, Z. C. Holden, S. Houck, Xunkun Huang, + Kerwin Hui, B. C. Huynh, K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, + Hanjie Jiang, Subrata Jana, B. Kaduk, S. Kaehler, R. Kang, + K. Khistyaev, Jaehoon Kim, Yongbin Kim, P. Klunzinger, Z. Koczor-Benda, + Joong Hoon Koh, D. Kosenkov, Saikiran Kotaru, L. Koulias, T. Kowalczyk, + C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, + D. Lefrancois, S. Lehtola, Rain Li, Shaozhi Li, Yi-Pei Li, + Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, + Kuan-Yu Liu, Xiao Liu, M. Loipersberger, A. Luenser, C. Malbon, + A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, + A. V. Marenich, T. Markovich, S. Mason, F. Matz, S. A. Maurer, + P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, + P. Morgante, Mohammad Mostafanejad, J. W. Mullinax, K. J. Oosterbaan, + G. Paran, V. Parravicini, Alexander C. Paul, Suranjan K. Paul, + F. Pavosevic, Zheng Pei, S. Prager, E. I. Proynov, E. Ramos, B. Rana, + A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, + M. Scheurer, M. Schneider, P. E. Schneider, Tim K. Schramm, N. Sergueev, + S. M. Sharada, M. Sharma, Hengyuan Shen, W. Skomorowski, D. W. Small, + C. J. Stein, Alistair J. Sterling, Yingli Su, Yu-Chuan Su, + E. J. Sundstrom, J. Talbot, Zhen Tao, J. Thirman, Hung-Yi Tsai, + T. Tsuchimochi, N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, + J. Wenzel, Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, + S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang, + Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, + N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, + Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III, + R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, + W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, + W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, + Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall, + C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, + J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao, + L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, + A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang, + T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, + S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, + K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, + G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, + L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, + J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, + A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, + C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, + W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, + Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, + L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, + D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, + T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, + J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, + M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, + A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, + V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, + C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao + + Please cite Q-Chem as follows: + "Software for the frontiers of quantum chemistry: + An overview of developments in the Q-Chem 5 package" + J. Chem. Phys. 155, 084801 (2021) + https://doi.org/10.1063/5.0055522 (open access) + + Q-Chem 6.1.0 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). + http://arma.sourceforge.net/ + + Q-Chem begins on Tue Nov 28 13:50:18 2023 + + Host: +0 + + Scratch files written to /gtmp/qchem43373// + Jul923 |scratch|qcdevops|jenkins|workspace|build_RNUM DZOC + Processing $rem in /usr/local/qchem/config/preferences: + Processing $rem in /home/calvin.p/.qchemrc: + + Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- + +$molecule +READ +$end + +$rem +JOBTYPE FREQ +EXCHANGE B3LYP +CORRELATION LYP +BASIS AUG-CC-PVDZ +EMPIRICAL_DISPERSION TRUE +$end + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7199954542 -0.0272423763 0.0000000000 + 2 O -0.5991856530 0.1250870179 -0.0000000000 + 3 H -0.9664784097 -0.7827571328 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.11715635 hartrees + There are 9 alpha and 8 beta electrons + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + + Total QAlloc Memory Limit 8000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + + Distance Matrix (Angstroms) + O ( 1) O ( 2) + O ( 2) 1.327947 + H ( 3) 1.847971 0.979329 + + A cutoff of 1.0D-12 yielded 276 shell pairs + There are 1604 function pairs ( 1854 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-03 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 17.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -151.0479388126 3.29e-02 + 2 -150.9125722711 3.93e-03 + 3 -150.8965830212 5.79e-03 + 4 -150.9324176819 1.85e-03 + 5 -150.9360530335 5.58e-04 + 6 -150.9363989495 1.76e-04 + 7 -150.9364527905 4.60e-05 + 8 -150.9364585335 1.29e-05 + 9 -150.9364589047 1.65e-06 + 10 -150.9364589168 5.22e-07 + 11 -150.9364589178 1.15e-07 + 12 -150.9364589179 3.55e-08 + 13 -150.9364589179 6.03e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 1.37s wall 1.00s + = 0.753978570 + SCF energy in the final basis set = -150.9364589179 + Total energy in the final basis set = -150.9364589179 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.284 -19.244 -1.215 -0.889 -0.578 -0.508 -0.496 -0.317 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 2 A" + -0.312 + 7 A' + -- Virtual -- + -0.028 0.034 0.083 0.104 0.127 0.139 0.154 0.167 + 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' 4 A" + 0.167 0.221 0.270 0.325 0.350 0.460 0.659 0.762 + 14 A' 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' 6 A" + 0.767 0.819 0.867 0.907 0.963 1.013 1.016 1.040 + 20 A' 7 A" 21 A' 22 A' 8 A" 9 A" 23 A' 10 A" + 1.063 1.122 1.159 1.320 1.435 1.456 1.786 1.934 + 24 A' 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" 29 A' + 2.038 2.097 2.397 2.883 2.905 3.053 3.140 3.162 + 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" 35 A' + 3.222 3.284 3.446 3.450 3.683 3.867 + 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.275 -19.224 -1.188 -0.847 -0.563 -0.480 -0.430 -0.292 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.136 -0.026 0.042 0.084 0.111 0.129 0.153 0.154 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.169 0.178 0.223 0.271 0.328 0.351 0.462 0.661 + 14 A' 4 A" 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' + 0.773 0.780 0.834 0.870 0.911 0.977 1.027 1.053 + 6 A" 20 A' 7 A" 21 A' 22 A' 8 A" 23 A' 9 A" + 1.071 1.083 1.130 1.169 1.325 1.459 1.463 1.789 + 24 A' 10 A" 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" + 1.936 2.044 2.108 2.400 2.903 2.937 3.062 3.189 + 29 A' 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" + 3.214 3.251 3.303 3.458 3.495 3.701 3.881 + 35 A' 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.168061 0.742650 + 2 O -0.008538 0.277027 + 3 H 0.176599 -0.019676 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6265 Y -1.5079 Z -0.0000 + Tot 2.2180 + Quadrupole Moments (Debye-Ang) + XX -10.6623 XY 1.7120 YY -10.5674 + XZ 0.0000 YZ -0.0000 ZZ -11.1913 + Octopole Moments (Debye-Ang^2) + XXX -2.3422 XXY -1.8812 XYY -1.8999 + YYY -1.4345 XXZ -0.0000 XYZ -0.0000 + YYZ -0.0000 XZZ 0.0183 YZZ -0.1800 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -37.3234 XXXY 1.9195 XXYY -8.3222 + XYYY 1.7577 YYYY -11.0975 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -8.3425 XYZZ 0.2370 YYZZ -3.5293 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -9.0887 + ----------------------------------------------------------------- + Calculating MO derivatives via CPSCF + 1 0 12 0.0699161 + 2 0 12 0.0134425 + 3 0 12 0.0024094 + 4 0 12 0.0002609 + 5 0 12 0.0000576 + 6 7 5 0.0000055 + 7 12 0 0.0000004 Converged + Polarizability Matrix (a.u.) + 1 2 3 + 1 -18.4377272 -0.8017602 0.0000000 + 2 -0.8017602 -11.0453975 -0.0000000 + 3 0.0000000 -0.0000000 -9.1108737 + Calculating analytic Hessian of the SCF energy + + Direct stationary perturbation theory relativistic correction: + + rels = 0.060308149378 + relv = -0.233252572842 + rel2e = 0.071117223408 + E_rel = -0.101827200056 + + ********************************************************************** + ** ** + ** VIBRATIONAL ANALYSIS ** + ** -------------------- ** + ** ** + ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** + ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** + ** INFRARED INTENSITIES (KM/MOL) ** + ** ** + ********************************************************************** + + + Mode: 1 2 3 + Frequency: 1164.75 1431.41 3582.24 + Force Cnst: 9.6144 1.3809 8.0811 + Red. Mass: 12.0283 1.1439 1.0688 + IR Active: YES YES YES + IR Intens: 26.732 40.286 23.475 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.584 0.091 -0.000 -0.065 -0.039 -0.000 -0.001 0.001 0.000 + O 0.612 -0.107 0.000 0.005 0.057 0.000 -0.021 -0.060 -0.000 + H -0.448 0.253 0.000 0.951 -0.294 -0.000 0.348 0.935 0.000 + TransDip -0.161 0.040 -0.000 0.194 -0.061 0.000 0.071 0.138 0.000 + + STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM + + This Molecule has 0 Imaginary Frequencies + Zero point vibrational energy: 8.832 kcal/mol + + Atom 1 Element O Has Mass 15.99491 + Atom 2 Element O Has Mass 15.99491 + Atom 3 Element H Has Mass 1.00783 + Molecular Mass: 32.997650 amu + Principal axes and moments of inertia in amu*Bohr^2: + 1 2 3 + Eigenvalues -- 2.92519 53.53034 56.45553 + X 0.99851 -0.05461 -0.00000 + Y -0.05461 -0.99851 -0.00000 + Z 0.00000 -0.00000 1.00000 + Rotational Symmetry Number is 1 + The Molecule is an Asymmetric Top + Translational Enthalpy: 0.889 kcal/mol + Rotational Enthalpy: 0.889 kcal/mol + Vibrational Enthalpy: 8.849 kcal/mol + gas constant (RT): 0.592 kcal/mol + Translational Entropy: 36.413 cal/mol.K + Rotational Entropy: 16.832 cal/mol.K + Vibrational Entropy: 0.064 cal/mol.K + + Total Enthalpy: 11.219 kcal/mol + Total Entropy: 53.309 cal/mol.K + + Quasi-RRHO corrections using alpha = 4, and omega = 100 cm^-1 + QRRHO-Vib. Enthalpy: 8.849 kcal/mol + QRRHO-Vib. Entropy: 0.064 cal/mol.K + QRRHO-Total Enthalpy: 11.218 kcal/mol + QRRHO-Total Entropy: 53.309 cal/mol.K + Total job time: 9.22s(wall), 8.69s(cpu) + Tue Nov 28 13:50:27 2023 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/arc/testing/rotor_scans/qchem-pes.out b/arc/testing/rotor_scans/qchem-pes.out new file mode 100644 index 0000000000..37ac7e653d --- /dev/null +++ b/arc/testing/rotor_scans/qchem-pes.out @@ -0,0 +1,58936 @@ + +Running Job 1 of 1 input.in +qchem input.in_1793645.0 /gtmp/qchem1793645/ 1 +/usr/local/qchem/exe/qcprog.exe_s input.in_1793645.0 /gtmp/qchem1793645/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 6.1, Q-Chem, Inc., Pleasanton, CA (2022) + + License issued to: SRG Alon Grinberg Dana, Technion + + E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, + N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, + A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, + I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, + S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, + M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, + A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, + K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, + H. Burton, A. Carreras, K. Carter-Fenk, Mathew Chow, Romit Chakraborty, + Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, + V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, + M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, + Qingguo Feng, T. Friedhoff, Thomas Froitzheim, B. Ganoe, J. Gayvert, + Qinghui Ge, G. Gidofalvi, M. Gimferrer, M. Goldey, Montgomery Gray, + J. Gomes, C. Gonzalez-Espinoza, S. Gulania, A. Gunina, J. A. Gyamfi, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, + M. Hernandez Vera, M. Hodecker, Z. C. Holden, S. Houck, Xunkun Huang, + Kerwin Hui, B. C. Huynh, K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, + Hanjie Jiang, Subrata Jana, B. Kaduk, S. Kaehler, R. Kang, + K. Khistyaev, Jaehoon Kim, Yongbin Kim, P. Klunzinger, Z. Koczor-Benda, + Joong Hoon Koh, D. Kosenkov, Saikiran Kotaru, L. Koulias, T. Kowalczyk, + C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, + D. Lefrancois, S. Lehtola, Rain Li, Shaozhi Li, Yi-Pei Li, + Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, + Kuan-Yu Liu, Xiao Liu, M. Loipersberger, A. Luenser, C. Malbon, + A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, + A. V. Marenich, T. Markovich, S. Mason, F. Matz, S. A. Maurer, + P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, + P. Morgante, Mohammad Mostafanejad, J. W. Mullinax, K. J. Oosterbaan, + G. Paran, V. Parravicini, Alexander C. Paul, Suranjan K. Paul, + F. Pavosevic, Zheng Pei, S. Prager, E. I. Proynov, E. Ramos, B. Rana, + A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, + M. Scheurer, M. Schneider, P. E. Schneider, Tim K. Schramm, N. Sergueev, + S. M. Sharada, M. Sharma, Hengyuan Shen, W. Skomorowski, D. W. Small, + C. J. Stein, Alistair J. Sterling, Yingli Su, Yu-Chuan Su, + E. J. Sundstrom, J. Talbot, Zhen Tao, J. Thirman, Hung-Yi Tsai, + T. Tsuchimochi, N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, + J. Wenzel, Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, + S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang, + Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, + N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, + Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III, + R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, + W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, + W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, + Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall, + C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, + J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao, + L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, + A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang, + T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, + S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, + K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, + G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, + L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, + J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, + A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, + C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, + W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, + Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, + L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, + D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, + T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, + J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, + M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, + A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, + V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, + C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao + + Please cite Q-Chem as follows: + "Software for the frontiers of quantum chemistry: + An overview of developments in the Q-Chem 5 package" + J. Chem. Phys. 155, 084801 (2021) + https://doi.org/10.1063/5.0055522 (open access) + + Q-Chem 6.1.0 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). + http://arma.sourceforge.net/ + + Q-Chem begins on Tue Nov 28 23:39:50 2023 + + Host: +0 + + Scratch files written to /gtmp/qchem1793645// + Jul923 |scratch|qcdevops|jenkins|workspace|build_RNUM DZOC + Processing $rem in /usr/local/qchem/config/preferences: + Processing $rem in /home/calvin.p/.qchemrc: + + Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$molecule +0 1 +C 1.934574 -0.128781 -0.000151 +C 0.556601 0.526657 0.000200 +C -0.556627 -0.526735 0.000173 +C -1.934557 0.128837 -0.000138 +H 2.720125 0.655980 -0.000236 +H 2.061880 -0.759501 -0.905731 +H 2.062283 -0.759765 0.905211 +H 0.464285 1.168064 -0.903444 +H 0.464481 1.167909 0.903924 +H -0.464539 -1.167976 0.903964 +H -0.464346 -1.168166 -0.903402 +H -2.062154 0.759848 0.905185 +H -2.720189 -0.655832 -0.000229 +H -2.061778 0.759577 -0.905748 +$end +$rem +JOBTYPE pes_scan +METHOD hf +UNRESTRICTED FALSE +BASIS sto-3g +IQMOL_FCHK FALSE +$end +$scan +tors 1 2 3 4 -180.0 180 15 +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9345741871 -0.1287810164 -0.0001508847 + 2 C 0.5566011329 0.5266568696 0.0002000706 + 3 C -0.5566267799 -0.5267352225 0.0001730471 + 4 C -1.9345568342 0.1288366634 -0.0001379976 + 5 H 2.7201251222 0.6559800486 -0.0002358684 + 6 H 2.0618802653 -0.7595010131 -0.9057308760 + 7 H 2.0622832134 -0.7597649986 0.9052111240 + 8 H 0.4642851057 1.1680638547 -0.9034439372 + 9 H 0.4644810539 1.1679088692 0.9039240628 + 10 H -0.4645387528 -1.1679762077 0.9039640548 + 11 H -0.4643457010 -1.1681662221 -0.9034019452 + 12 H -2.0621539124 0.7598476601 0.9051849937 + 13 H -2.7201887692 -0.6558324016 -0.0002290139 + 14 H -2.0617778604 0.7595766457 -0.9057480063 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.38253114 hartrees + There are 17 alpha and 17 beta electrons + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + + Total QAlloc Memory Limit 8000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + +A total of 1 constraints + + 1 + 1 3.0100000 + 2 1.0100000 + 3 2.0100000 + 4 3.0100000 + 5 4.0100000 + 6-180.0000000 + 7 180.0000000 + 8 15.0000000 + 9 0.0000000 + 10 0.0000000 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.525912 + C ( 3) 2.522786 1.532616 + C ( 4) 3.877698 2.522723 1.525931 + H ( 5) 1.110378 2.167386 3.483665 4.684436 + H ( 6) 1.110896 2.177333 2.780543 4.192941 1.804659 + H ( 7) 1.110914 2.177385 2.780663 4.193328 1.804695 1.810942 + H ( 8) 2.158586 1.111979 2.175116 2.765935 2.483310 2.503562 + H ( 9) 2.158687 1.111939 2.175143 2.766294 2.483446 3.088923 + H ( 10) 2.766422 2.175155 1.111984 2.158721 3.779746 3.134428 + H ( 11) 2.766044 2.175145 1.111934 2.158616 3.779428 2.559068 + H ( 12) 4.193224 2.780513 2.177373 1.110885 4.868343 4.753472 + H ( 13) 4.684507 3.483624 2.167410 1.110371 5.596237 4.868148 + H ( 14) 4.192865 2.780450 2.177331 1.110922 4.867985 4.394560 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.088908 + H ( 9) 2.503777 1.807368 + H ( 10) 2.559583 3.096211 2.513849 + H ( 11) 3.133963 2.514026 3.096190 1.807366 + H ( 12) 4.395475 3.133795 2.559375 2.503773 3.088886 + H ( 13) 4.868538 3.779321 3.779636 2.483508 2.483352 1.804698 + H ( 14) 4.753509 2.558879 3.134267 3.088963 2.503595 1.810933 + H ( 13) + H ( 14) 1.804675 + + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.05E-01 + + Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000046 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + using 16 threads for integral computing + ------------------------------------------------------- + OpenMP Integral computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.2083436056 1.78e-01 + 2 -155.4347635527 1.11e-02 + 3 -155.4589152116 2.91e-03 + 4 -155.4604681593 4.04e-04 + 5 -155.4604977655 1.77e-05 + 6 -155.4604978316 3.15e-06 + 7 -155.4604978333 3.34e-07 + 8 -155.4604978334 5.14e-08 + 9 -155.4604978334 6.55e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.55s wall 0.00s + SCF energy in the final basis set = -155.4604978334 + Total energy in the final basis set = -155.4604978334 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0389 -11.0387 -11.0324 -11.0324 -1.0288 -0.9377 -0.8133 -0.7460 + -0.6086 -0.5512 -0.5357 -0.5345 -0.4772 -0.4599 -0.4275 -0.4268 + -0.4085 + -- Virtual -- + 0.5953 0.5994 0.6551 0.6654 0.6696 0.7113 0.7178 0.7482 + 0.7526 0.7585 0.7774 0.7884 0.8186 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.159492 + 2 C -0.085909 + 3 C -0.085909 + 4 C -0.159493 + 5 H 0.050686 + 6 H 0.050491 + 7 H 0.050486 + 8 H 0.046862 + 9 H 0.046875 + 10 H 0.046863 + 11 H 0.046873 + 12 H 0.050494 + 13 H 0.050688 + 14 H 0.050485 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z -0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -27.7338 XY 0.2362 YY -26.8506 + XZ -0.0000 YZ 0.0001 ZZ -26.2984 + Octopole Moments (Debye-Ang^2) + XXX -0.0001 XXY -0.0001 XYY 0.0001 + YYY 0.0001 XXZ 0.0004 XYZ -0.0005 + YYZ 0.0001 XZZ 0.0001 YZZ -0.0000 + ZZZ -0.0001 + Hexadecapole Moments (Debye-Ang^3) + XXXX -416.3781 XXXY 5.9431 XXYY -79.6099 + XYYY 0.6269 YYYY -79.8797 XXXZ -0.0001 + XXYZ 0.0001 XYYZ 0.0000 YYYZ 0.0003 + XXZZ -76.2892 XYZZ -1.7989 YYZZ -19.3544 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -50.1246 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0279047 0.0004414 -0.0004326 0.0278826 0.0115507 0.0002760 + 2 0.0069052 -0.0218321 0.0218258 -0.0069026 0.0172104 -0.0107573 + 3 -0.0000123 0.0000473 -0.0000428 0.0000381 -0.0000040 -0.0185400 + 7 8 9 10 11 12 + 1 0.0002849 0.0004447 0.0004439 -0.0004400 -0.0004489 -0.0002779 + 2 -0.0107725 0.0090462 0.0090343 -0.0090503 -0.0090338 0.0107639 + 3 0.0185472 -0.0184248 0.0183954 0.0184260 -0.0183921 0.0185267 + 13 14 + 1 -0.0115477 -0.0002724 + 2 -0.0172060 0.0107688 + 3 -0.0000073 -0.0185574 + Max gradient component = 2.790E-02 + RMS gradient = 1.290E-02 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9345741871 -0.1287810164 -0.0001508847 + 2 C 0.5566011329 0.5266568696 0.0002000706 + 3 C -0.5566267799 -0.5267352225 0.0001730471 + 4 C -1.9345568342 0.1288366634 -0.0001379976 + 5 H 2.7201251222 0.6559800486 -0.0002358684 + 6 H 2.0618802653 -0.7595010131 -0.9057308760 + 7 H 2.0622832134 -0.7597649986 0.9052111240 + 8 H 0.4642851057 1.1680638547 -0.9034439372 + 9 H 0.4644810539 1.1679088692 0.9039240628 + 10 H -0.4645387528 -1.1679762077 0.9039640548 + 11 H -0.4643457010 -1.1681662221 -0.9034019452 + 12 H -2.0621539124 0.7598476601 0.9051849937 + 13 H -2.7201887692 -0.6558324016 -0.0002290139 + 14 H -2.0617778604 0.7595766457 -0.9057480063 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460497833 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -179.973 -180.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.054294 0.069923 0.078991 + 0.078992 0.083757 0.083760 0.084563 0.084563 0.101262 + 0.101268 0.119040 0.130300 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219917 0.219918 0.291832 + 0.298024 0.298042 0.323909 0.323914 0.323956 0.323961 + 0.325026 0.325034 0.325054 0.325065 0.325600 0.325608 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000010 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.01637124 + Step Taken. Stepsize is 0.237575 + + Maximum Tolerance Cnvgd? + Gradient 0.048101 0.000300 NO + Displacement 0.150563 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.368646 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9841006700 -0.1266526869 -0.0000475044 + 2 C 0.5743284688 0.5218689298 -0.0000451484 + 3 C -0.5743271927 -0.5218670420 -0.0000457415 + 4 C -1.9840916725 0.1266700300 -0.0000488254 + 5 H 2.7604342319 0.6225839704 -0.0000358716 + 6 H 2.1255167596 -0.7445791528 -0.8719179620 + 7 H 2.1255356158 -0.7446330789 0.8717749798 + 8 H 0.4751043180 1.1522403061 -0.8721486520 + 9 H 0.4753383329 1.1520986645 0.8721993600 + 10 H -0.4753574597 -1.1520545341 0.8722157270 + 11 H -0.4750998870 -1.1522748100 -0.8721381074 + 12 H -2.1254967650 0.7446798175 0.8717678127 + 13 H -2.7604442202 -0.6225494449 -0.0000310196 + 14 H -2.1254997295 0.7445825606 -0.8719202237 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 129.90082144 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.551785 + C ( 3) 2.588773 1.552029 + C ( 4) 3.976270 2.588763 1.551785 + H ( 5) 1.078911 2.188425 3.525678 4.770373 + H ( 6) 1.077956 2.184087 2.845860 4.290468 1.741388 + H ( 7) 1.077951 2.184111 2.845866 4.290487 1.741388 1.743693 + H ( 8) 2.161758 1.080638 2.159747 2.803569 2.502768 2.514316 + H ( 9) 2.161570 1.080648 2.159808 2.803768 2.502567 3.059807 + H ( 10) 2.803788 2.159792 1.080635 2.161541 3.792165 3.157940 + H ( 11) 2.803589 2.159769 1.080650 2.161781 3.792014 2.632380 + H ( 12) 4.290463 2.845832 2.184108 1.077959 4.964602 4.830057 + H ( 13) 4.770390 3.525678 2.188434 1.078913 5.659546 4.964644 + H ( 14) 4.290458 2.845846 2.184078 1.077948 4.964616 4.504303 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059955 + H ( 9) 2.514109 1.744348 + H ( 10) 2.632610 3.042361 2.492578 + H ( 11) 3.157643 2.492725 3.042398 1.744354 + H ( 12) 4.504368 3.157606 2.632553 2.514073 3.059976 + H ( 13) 4.964650 3.791997 3.792156 2.502561 2.502794 1.741410 + H ( 14) 4.830066 2.632361 3.157908 3.059773 2.514336 1.743688 + H ( 13) + H ( 14) 1.741377 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000049 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3711865678 1.83e-01 + 2 -155.4412725070 1.09e-02 + 3 -155.4642260373 2.80e-03 + 4 -155.4656936529 3.05e-04 + 5 -155.4657100727 1.85e-05 + 6 -155.4657101411 3.35e-06 + 7 -155.4657101430 3.25e-07 + 8 -155.4657101431 5.10e-08 + 9 -155.4657101431 6.28e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 1.00s + SCF energy in the final basis set = -155.4657101431 + Total energy in the final basis set = -155.4657101431 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0389 -11.0386 -11.0313 -11.0313 -1.0255 -0.9432 -0.8326 -0.7620 + -0.6114 -0.5547 -0.5441 -0.5399 -0.4860 -0.4741 -0.4368 -0.4294 + -0.4172 + -- Virtual -- + 0.5942 0.6285 0.6476 0.6879 0.6947 0.7386 0.7602 0.7664 + 0.7720 0.7756 0.8017 0.8059 0.8375 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.184421 + 2 C -0.097082 + 3 C -0.097083 + 4 C -0.184420 + 5 H 0.059460 + 6 H 0.058109 + 7 H 0.058116 + 8 H 0.052913 + 9 H 0.052906 + 10 H 0.052908 + 11 H 0.052911 + 12 H 0.058115 + 13 H 0.059459 + 14 H 0.058109 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0001 + Tot 0.0001 + Quadrupole Moments (Debye-Ang) + XX -27.1649 XY 0.1073 YY -26.8222 + XZ 0.0000 YZ 0.0001 ZZ -26.4727 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0005 XXZ 0.0018 XYZ 0.0001 + YYZ 0.0009 XZZ -0.0000 YZZ -0.0002 + ZZZ 0.0034 + Hexadecapole Moments (Debye-Ang^3) + XXXX -429.1262 XXXY 5.1624 XXYY -82.4999 + XYYY 0.6371 YYYY -77.8273 XXXZ 0.0002 + XXYZ 0.0000 XYYZ -0.0001 YYYZ 0.0001 + XXZZ -79.1731 XYZZ -1.6418 YYZZ -18.9845 + XZZZ -0.0000 YZZZ -0.0001 ZZZZ -48.4405 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0110077 -0.0030553 0.0030564 -0.0110077 -0.0026278 0.0005340 + 2 -0.0033025 0.0116794 -0.0116795 0.0033008 -0.0067040 0.0043393 + 3 0.0000296 -0.0000330 -0.0000248 0.0000236 -0.0000008 0.0063105 + 7 8 9 10 11 12 + 1 0.0005421 0.0003349 0.0003659 -0.0003685 -0.0003341 -0.0005412 + 2 0.0043389 -0.0049582 -0.0049588 0.0049684 0.0049500 -0.0043326 + 3 -0.0063161 0.0052372 -0.0052247 -0.0052329 0.0052279 -0.0063103 + 13 14 + 1 0.0026262 -0.0005328 + 2 0.0067029 -0.0043442 + 3 -0.0000036 0.0063172 + Max gradient component = 1.168E-02 + RMS gradient = 5.126E-03 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9841006700 -0.1266526869 -0.0000475044 + 2 C 0.5743284688 0.5218689298 -0.0000451484 + 3 C -0.5743271927 -0.5218670420 -0.0000457415 + 4 C -1.9840916725 0.1266700300 -0.0000488254 + 5 H 2.7604342319 0.6225839704 -0.0000358716 + 6 H 2.1255167596 -0.7445791528 -0.8719179620 + 7 H 2.1255356158 -0.7446330789 0.8717749798 + 8 H 0.4751043180 1.1522403061 -0.8721486520 + 9 H 0.4753383329 1.1520986645 0.8721993600 + 10 H -0.4753574597 -1.1520545341 0.8722157270 + 11 H -0.4750998870 -1.1522748100 -0.8721381074 + 12 H -2.1254967650 0.7446798175 0.8717678127 + 13 H -2.7604442202 -0.6225494449 -0.0000310196 + 14 H -2.1254997295 0.7445825606 -0.8719202237 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465710143 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -180.000 -180.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.054294 0.069923 0.078764 + 0.078992 0.083755 0.083759 0.084563 0.084563 0.101265 + 0.101453 0.119040 0.130300 0.159919 0.164027 0.219918 + 0.222863 0.292429 0.298033 0.300760 0.323911 0.323934 + 0.323959 0.324403 0.325029 0.325044 0.325060 0.325399 + 0.325604 0.454207 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000000 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00191061 + Step Taken. Stepsize is 0.068726 + + Maximum Tolerance Cnvgd? + Gradient 0.016994 0.000300 NO + Displacement 0.040025 0.001200 NO + Energy change -0.005212 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.145266 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9641185464 -0.1280562850 -0.0000519102 + 2 C 0.5680379424 0.5237484833 -0.0000571206 + 3 C -0.5680336261 -0.5237379288 -0.0000489336 + 4 C -1.9641111488 0.1280727558 -0.0000541115 + 5 H 2.7385250031 0.6330804890 -0.0000077092 + 6 H 2.0986382040 -0.7503686911 -0.8798386236 + 7 H 2.0985607684 -0.7504126339 0.8797133262 + 8 H 0.4689044089 1.1612168382 -0.8765412326 + 9 H 0.4689920013 1.1610632289 0.8765505775 + 10 H -0.4689950269 -1.1610295179 0.8765784359 + 11 H -0.4688975555 -1.1612258316 -0.8765162983 + 12 H -2.0985429798 0.7504448062 0.8797001250 + 13 H -2.7385231741 -0.6330576578 0.0000015737 + 14 H -2.0986318929 0.7503754739 -0.8798492751 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.28423753 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540743 + C ( 3) 2.562881 1.545279 + C ( 4) 3.936571 2.562877 1.540743 + H ( 5) 1.085834 2.173239 3.503078 4.729674 + H ( 6) 1.085999 2.177183 2.817185 4.248719 1.759969 + H ( 7) 1.085997 2.177150 2.817106 4.248650 1.759976 1.759552 + H ( 8) 2.160121 1.088310 2.163920 2.784813 2.489662 2.512012 + H ( 9) 2.160015 1.088311 2.163886 2.784869 2.489558 3.064999 + H ( 10) 2.784880 2.163886 1.088313 2.160010 3.778283 3.137895 + H ( 11) 2.784815 2.163921 1.088308 2.160125 3.778275 2.600203 + H ( 12) 4.248641 2.817094 2.177145 1.085996 4.917813 4.792155 + H ( 13) 4.729679 3.503077 2.173241 1.085833 5.621491 4.917927 + H ( 14) 4.248721 2.817183 2.177187 1.086000 4.917923 4.457500 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065051 + H ( 9) 2.511821 1.753092 + H ( 10) 2.600184 3.057108 2.504383 + H ( 11) 3.137667 2.504638 3.057108 1.753095 + H ( 12) 4.457382 3.137659 2.600164 2.511806 3.065049 + H ( 13) 4.917829 3.778272 3.778275 2.489558 2.489668 1.759978 + H ( 14) 4.792166 2.600201 3.137881 3.065000 2.512024 1.759549 + H ( 13) + H ( 14) 1.759967 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000049 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3468460830 1.82e-01 + 2 -155.4419973794 1.09e-02 + 3 -155.4651444434 2.82e-03 + 4 -155.4666204055 3.26e-04 + 5 -155.4666391435 1.80e-05 + 6 -155.4666392089 3.17e-06 + 7 -155.4666392106 3.16e-07 + 8 -155.4666392106 4.83e-08 + 9 -155.4666392106 5.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 3.92s wall 0.00s + SCF energy in the final basis set = -155.4666392106 + Total energy in the final basis set = -155.4666392106 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0384 -11.0381 -11.0315 -11.0315 -1.0277 -0.9427 -0.8271 -0.7584 + -0.6106 -0.5556 -0.5420 -0.5393 -0.4854 -0.4696 -0.4333 -0.4311 + -0.4142 + -- Virtual -- + 0.6024 0.6177 0.6515 0.6836 0.6876 0.7372 0.7505 0.7660 + 0.7674 0.7685 0.7978 0.8000 0.8323 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178191 + 2 C -0.094410 + 3 C -0.094410 + 4 C -0.178191 + 5 H 0.057449 + 6 H 0.056399 + 7 H 0.056401 + 8 H 0.051177 + 9 H 0.051175 + 10 H 0.051175 + 11 H 0.051178 + 12 H 0.056401 + 13 H 0.057449 + 14 H 0.056398 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0001 + Tot 0.0001 + Quadrupole Moments (Debye-Ang) + XX -27.3603 XY 0.1461 YY -26.7873 + XZ -0.0000 YZ 0.0000 ZZ -26.4456 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ 0.0013 XYZ 0.0001 + YYZ 0.0010 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.0037 + Hexadecapole Moments (Debye-Ang^3) + XXXX -423.4169 XXXY 5.4569 XXYY -81.1966 + XYYY 0.6836 YYYY -78.5568 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -77.8975 XYZZ -1.6811 YYZZ -19.1077 + XZZZ 0.0000 YZZZ 0.0001 ZZZZ -48.7753 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003104 -0.0001178 0.0001178 0.0003104 -0.0003902 0.0000126 + 2 -0.0004488 0.0014742 -0.0014749 0.0004474 0.0001204 0.0000019 + 3 0.0000100 -0.0000145 -0.0000185 0.0000128 -0.0000011 -0.0000337 + 7 8 9 10 11 12 + 1 0.0000103 0.0001322 0.0001431 -0.0001436 -0.0001320 -0.0000094 + 2 0.0000021 -0.0002740 -0.0002813 0.0002812 0.0002749 -0.0000022 + 3 0.0000331 -0.0000640 0.0000705 0.0000722 -0.0000628 0.0000320 + 13 14 + 1 0.0003904 -0.0000133 + 2 -0.0001200 -0.0000009 + 3 -0.0000017 -0.0000344 + Max gradient component = 1.475E-03 + RMS gradient = 3.688E-04 + Gradient time: CPU 1.62 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9641185464 -0.1280562850 -0.0000519102 + 2 C 0.5680379424 0.5237484833 -0.0000571206 + 3 C -0.5680336261 -0.5237379288 -0.0000489336 + 4 C -1.9641111488 0.1280727558 -0.0000541115 + 5 H 2.7385250031 0.6330804890 -0.0000077092 + 6 H 2.0986382040 -0.7503686911 -0.8798386236 + 7 H 2.0985607684 -0.7504126339 0.8797133262 + 8 H 0.4689044089 1.1612168382 -0.8765412326 + 9 H 0.4689920013 1.1610632289 0.8765505775 + 10 H -0.4689950269 -1.1610295179 0.8765784359 + 11 H -0.4688975555 -1.1612258316 -0.8765162983 + 12 H -2.0985429798 0.7504448062 0.8797001250 + 13 H -2.7385231741 -0.6330576578 0.0000015737 + 14 H -2.0986318929 0.7503754739 -0.8798492751 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466639211 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 -180.000 + Hessian updated using BFGS update + + 32 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.045000 0.045000 0.054294 0.069923 0.078375 0.078992 + 0.083725 0.083758 0.084563 0.084563 0.101265 0.101520 + 0.119040 0.130300 0.159893 0.160000 0.166132 0.219918 + 0.226083 0.292315 0.298033 0.302313 0.323911 0.323934 + 0.323959 0.324350 0.325029 0.325044 0.325060 0.325368 + 0.325604 0.456515 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001542 + Step Taken. Stepsize is 0.010409 + + Maximum Tolerance Cnvgd? + Gradient 0.001058 0.000300 NO + Displacement 0.007845 0.001200 NO + Energy change -0.000929 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015098 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9663442179 -0.1274904014 -0.0000460256 + 2 C 0.5688629349 0.5227195921 -0.0000520136 + 3 C -0.5688574160 -0.5227051470 -0.0000418128 + 4 C -1.9663381171 0.1275069973 -0.0000477685 + 5 H 2.7425392967 0.6325055251 -0.0000102915 + 6 H 2.1006299134 -0.7500852088 -0.8798514577 + 7 H 2.1005770112 -0.7501156014 0.8797456128 + 8 H 0.4691104446 1.1610921935 -0.8762740674 + 9 H 0.4691396352 1.1609816052 0.8762555411 + 10 H -0.4691350564 -1.1609465371 0.8762806107 + 11 H -0.4691046163 -1.1610972355 -0.8762497992 + 12 H -2.1005701258 0.7501478530 0.8797332383 + 13 H -2.7425346260 -0.6324875491 0.0000003873 + 14 H -2.1006220254 0.7500874437 -0.8798633306 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.22151080 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541339 + C ( 3) 2.565822 1.545096 + C ( 4) 3.940941 2.565821 1.541340 + H ( 5) 1.086311 2.176447 3.507116 4.735879 + H ( 6) 1.086147 2.177243 2.819917 4.252582 1.760036 + H ( 7) 1.086146 2.177223 2.819862 4.252535 1.760036 1.759597 + H ( 8) 2.161002 1.088685 2.163408 2.787020 2.493135 2.512860 + H ( 9) 2.160946 1.088686 2.163362 2.787029 2.493085 3.065591 + H ( 10) 2.787031 2.163361 1.088686 2.160944 3.781429 3.139506 + H ( 11) 2.787021 2.163409 1.088685 2.161004 3.781463 2.602399 + H ( 12) 4.252535 2.819861 2.177224 1.086147 4.923769 4.795510 + H ( 13) 4.735880 3.507115 2.176448 1.086312 5.629054 4.923841 + H ( 14) 4.252580 2.819914 2.177244 1.086146 4.923838 4.461058 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065616 + H ( 9) 2.512746 1.752530 + H ( 10) 2.602348 3.056733 2.504338 + H ( 11) 3.139377 2.504558 3.056735 1.752530 + H ( 12) 4.460990 3.139378 2.602346 2.512742 3.065618 + H ( 13) 4.923771 3.781461 3.781429 2.493087 2.493136 1.760037 + H ( 14) 4.795509 2.602396 3.139500 3.065590 2.512865 1.759597 + H ( 13) + H ( 14) 1.760036 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000049 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3427003095 1.82e-01 + 2 -155.4419527652 1.09e-02 + 3 -155.4651469630 2.82e-03 + 4 -155.4666259978 3.28e-04 + 5 -155.4666450700 1.80e-05 + 6 -155.4666451359 3.21e-06 + 7 -155.4666451377 3.17e-07 + 8 -155.4666451377 4.82e-08 + 9 -155.4666451377 5.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.06s wall 0.00s + SCF energy in the final basis set = -155.4666451377 + Total energy in the final basis set = -155.4666451377 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0317 -11.0317 -1.0274 -0.9425 -0.8273 -0.7583 + -0.6103 -0.5553 -0.5418 -0.5394 -0.4851 -0.4696 -0.4329 -0.4306 + -0.4150 + -- Virtual -- + 0.6007 0.6175 0.6521 0.6837 0.6872 0.7365 0.7505 0.7655 + 0.7673 0.7681 0.7974 0.7998 0.8314 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177997 + 2 C -0.094301 + 3 C -0.094301 + 4 C -0.177997 + 5 H 0.057505 + 6 H 0.056367 + 7 H 0.056368 + 8 H 0.051029 + 9 H 0.051028 + 10 H 0.051028 + 11 H 0.051029 + 12 H 0.056368 + 13 H 0.057505 + 14 H 0.056367 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -27.3367 XY 0.1447 YY -26.7931 + XZ -0.0000 YZ 0.0000 ZZ -26.4521 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ 0.0012 XYZ 0.0001 + YYZ 0.0009 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.0033 + Hexadecapole Moments (Debye-Ang^3) + XXXX -424.0207 XXXY 5.4861 XXYY -81.3457 + XYYY 0.6585 YYYY -78.4722 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0569 XYZZ -1.6915 YYZZ -19.0981 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -48.7807 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000147 -0.0000554 0.0000556 0.0000145 0.0002745 -0.0000036 + 2 0.0000178 -0.0001054 0.0001050 -0.0000177 0.0001012 -0.0000237 + 3 0.0000039 -0.0000088 -0.0000096 0.0000039 -0.0000000 -0.0001290 + 7 8 9 10 11 12 + 1 -0.0000047 -0.0000171 -0.0000137 0.0000137 0.0000172 0.0000046 + 2 -0.0000234 -0.0000361 -0.0000417 0.0000422 0.0000359 0.0000236 + 3 0.0001295 -0.0002103 0.0002150 0.0002151 -0.0002103 0.0001296 + 13 14 + 1 -0.0002746 0.0000037 + 2 -0.0001012 0.0000236 + 3 -0.0000000 -0.0001288 + Max gradient component = 2.746E-04 + RMS gradient = 1.044E-04 + Gradient time: CPU 1.47 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9663442179 -0.1274904014 -0.0000460256 + 2 C 0.5688629349 0.5227195921 -0.0000520136 + 3 C -0.5688574160 -0.5227051470 -0.0000418128 + 4 C -1.9663381171 0.1275069973 -0.0000477685 + 5 H 2.7425392967 0.6325055251 -0.0000102915 + 6 H 2.1006299134 -0.7500852088 -0.8798514577 + 7 H 2.1005770112 -0.7501156014 0.8797456128 + 8 H 0.4691104446 1.1610921935 -0.8762740674 + 9 H 0.4691396352 1.1609816052 0.8762555411 + 10 H -0.4691350564 -1.1609465371 0.8762806107 + 11 H -0.4691046163 -1.1610972355 -0.8762497992 + 12 H -2.1005701258 0.7501478530 0.8797332383 + 13 H -2.7425346260 -0.6324875491 0.0000003873 + 14 H -2.1006220254 0.7500874437 -0.8798633306 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466645138 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 -180.000 + Hessian updated using BFGS update + + 29 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.045000 0.054273 0.064673 0.069923 0.083758 0.083901 + 0.084563 0.084563 0.101265 0.101877 0.119040 0.130300 + 0.159999 0.162027 0.173892 0.219917 0.251309 0.291798 + 0.298033 0.321941 0.323911 0.323932 0.323959 0.324039 + 0.325044 0.325060 0.325604 0.393238 0.447550 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000212 + Step Taken. Stepsize is 0.003303 + + Maximum Tolerance Cnvgd? + Gradient 0.000398 0.000300 NO + Displacement 0.001789 0.001200 NO + Energy change -0.000006 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004235 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9658793490 -0.1276090352 -0.0000406870 + 2 C 0.5687376971 0.5227969998 -0.0000471860 + 3 C -0.5687318770 -0.5227809824 -0.0000359715 + 4 C -1.9658734269 0.1276253329 -0.0000424381 + 5 H 2.7415017800 0.6325125685 -0.0000197033 + 6 H 2.1002934019 -0.7502484150 -0.8796035119 + 7 H 2.1002619149 -0.7502619325 0.8795171095 + 8 H 0.4690106328 1.1614922627 -0.8758185651 + 9 H 0.4690264574 1.1614205768 0.8757795047 + 10 H -0.4690202574 -1.1613854537 0.8758044388 + 11 H -0.4690052094 -1.1614951090 -0.8757937843 + 12 H -2.1002568747 0.7502933584 0.8795046346 + 13 H -2.7414960012 -0.6324961843 -0.0000089321 + 14 H -2.1002861161 0.7502495424 -0.8796160845 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.24174131 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541114 + C ( 3) 2.565232 1.545015 + C ( 4) 3.940028 2.565232 1.541114 + H ( 5) 1.085990 2.175532 3.506045 4.734374 + H ( 6) 1.085992 2.177137 2.819411 4.251823 1.759785 + H ( 7) 1.085991 2.177126 2.819377 4.251796 1.759784 1.759121 + H ( 8) 2.160876 1.088509 2.163488 2.786490 2.492200 2.513136 + H ( 9) 2.160839 1.088510 2.163453 2.786491 2.492170 3.065433 + H ( 10) 2.786491 2.163453 1.088510 2.160839 3.780554 3.138768 + H ( 11) 2.786490 2.163488 1.088509 2.160876 3.780582 2.602006 + H ( 12) 4.251797 2.819379 2.177126 1.085991 4.922404 4.794863 + H ( 13) 4.734374 3.506045 2.175532 1.085990 5.627034 4.922446 + H ( 14) 4.251822 2.819408 2.177137 1.085991 4.922445 4.460534 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065451 + H ( 9) 2.513061 1.751598 + H ( 10) 2.601970 3.056771 2.505067 + H ( 11) 3.138688 2.505223 3.056771 1.751598 + H ( 12) 4.460496 3.138691 2.601972 2.513058 3.065451 + H ( 13) 4.922403 3.780581 3.780555 2.492172 2.492199 1.759784 + H ( 14) 4.794861 2.602003 3.138764 3.065433 2.513137 1.759121 + H ( 13) + H ( 14) 1.759785 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000049 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3450936363 1.82e-01 + 2 -155.4419669867 1.09e-02 + 3 -155.4651492925 2.82e-03 + 4 -155.4666271534 3.28e-04 + 5 -155.4666461630 1.80e-05 + 6 -155.4666462289 3.21e-06 + 7 -155.4666462307 3.18e-07 + 8 -155.4666462307 4.86e-08 + 9 -155.4666462307 5.94e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.20s wall 0.00s + SCF energy in the final basis set = -155.4666462307 + Total energy in the final basis set = -155.4666462307 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0317 -11.0316 -1.0275 -0.9426 -0.8273 -0.7584 + -0.6103 -0.5555 -0.5418 -0.5395 -0.4853 -0.4696 -0.4329 -0.4309 + -0.4149 + -- Virtual -- + 0.6012 0.6174 0.6521 0.6838 0.6872 0.7368 0.7507 0.7656 + 0.7676 0.7683 0.7978 0.8002 0.8315 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178162 + 2 C -0.094380 + 3 C -0.094380 + 4 C -0.178162 + 5 H 0.057561 + 6 H 0.056419 + 7 H 0.056419 + 8 H 0.051072 + 9 H 0.051071 + 10 H 0.051071 + 11 H 0.051072 + 12 H 0.056419 + 13 H 0.057561 + 14 H 0.056419 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -27.3389 XY 0.1440 YY -26.7883 + XZ -0.0000 YZ 0.0000 ZZ -26.4544 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ 0.0011 XYZ 0.0000 + YYZ 0.0009 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.0030 + Hexadecapole Moments (Debye-Ang^3) + XXXX -423.8711 XXXY 5.4774 XXYY -81.3106 + XYYY 0.6684 YYYY -78.4857 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0219 XYZZ -1.6884 YYZZ -19.0991 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -48.7643 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000256 -0.0000136 0.0000136 -0.0000256 -0.0000057 0.0000015 + 2 0.0000012 0.0000487 -0.0000488 -0.0000011 -0.0000281 0.0000097 + 3 0.0000026 -0.0000064 -0.0000064 0.0000024 0.0000002 0.0000125 + 7 8 9 10 11 12 + 1 0.0000013 -0.0000050 -0.0000033 0.0000033 0.0000050 -0.0000013 + 2 0.0000100 -0.0000196 -0.0000236 0.0000237 0.0000195 -0.0000100 + 3 -0.0000123 -0.0000005 0.0000039 0.0000039 -0.0000006 -0.0000122 + 13 14 + 1 0.0000057 -0.0000014 + 2 0.0000281 -0.0000098 + 3 0.0000002 0.0000126 + Max gradient component = 4.881E-05 + RMS gradient = 1.632E-05 + Gradient time: CPU 1.45 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9658793490 -0.1276090352 -0.0000406870 + 2 C 0.5687376971 0.5227969998 -0.0000471860 + 3 C -0.5687318770 -0.5227809824 -0.0000359715 + 4 C -1.9658734269 0.1276253329 -0.0000424381 + 5 H 2.7415017800 0.6325125685 -0.0000197033 + 6 H 2.1002934019 -0.7502484150 -0.8796035119 + 7 H 2.1002619149 -0.7502619325 0.8795171095 + 8 H 0.4690106328 1.1614922627 -0.8758185651 + 9 H 0.4690264574 1.1614205768 0.8757795047 + 10 H -0.4690202574 -1.1613854537 0.8758044388 + 11 H -0.4690052094 -1.1614951090 -0.8757937843 + 12 H -2.1002568747 0.7502933584 0.8795046346 + 13 H -2.7414960012 -0.6324961843 -0.0000089321 + 14 H -2.1002861161 0.7502495424 -0.8796160845 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466646231 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 -180.000 + Hessian updated using BFGS update + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.045000 0.045000 0.054186 0.061397 0.069923 0.083751 + 0.083759 0.084563 0.084563 0.101265 0.101518 0.119040 + 0.130300 0.159998 0.160000 0.160000 0.162424 0.170501 + 0.219917 0.251574 0.292084 0.298033 0.320782 0.323911 + 0.323934 0.323959 0.324188 0.325030 0.325044 0.325060 + 0.325604 0.390217 0.471294 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000003 + Step Taken. Stepsize is 0.000531 + + Maximum Tolerance Cnvgd? + Gradient 0.000045 0.000300 YES + Displacement 0.000312 0.001200 YES + Energy change -0.000001 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541114 + C ( 3) 2.565232 1.545015 + C ( 4) 3.940028 2.565232 1.541114 + H ( 5) 1.085990 2.175532 3.506045 4.734374 + H ( 6) 1.085992 2.177137 2.819411 4.251823 1.759785 + H ( 7) 1.085991 2.177126 2.819377 4.251796 1.759784 1.759121 + H ( 8) 2.160876 1.088509 2.163488 2.786490 2.492200 2.513136 + H ( 9) 2.160839 1.088510 2.163453 2.786491 2.492170 3.065433 + H ( 10) 2.786491 2.163453 1.088510 2.160839 3.780554 3.138768 + H ( 11) 2.786490 2.163488 1.088509 2.160876 3.780582 2.602006 + H ( 12) 4.251797 2.819379 2.177126 1.085991 4.922404 4.794863 + H ( 13) 4.734374 3.506045 2.175532 1.085990 5.627034 4.922446 + H ( 14) 4.251822 2.819408 2.177137 1.085991 4.922445 4.460534 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065451 + H ( 9) 2.513061 1.751598 + H ( 10) 2.601970 3.056771 2.505067 + H ( 11) 3.138688 2.505223 3.056771 1.751598 + H ( 12) 4.460496 3.138691 2.601972 2.513058 3.065451 + H ( 13) 4.922403 3.780581 3.780555 2.492172 2.492199 1.759784 + H ( 14) 4.794861 2.602003 3.138764 3.065433 2.513137 1.759121 + H ( 13) + H ( 14) 1.759785 + + Final energy is -155.466646230695 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9658793490 -0.1276090352 -0.0000406870 + 2 C 0.5687376971 0.5227969998 -0.0000471860 + 3 C -0.5687318770 -0.5227809824 -0.0000359715 + 4 C -1.9658734269 0.1276253329 -0.0000424381 + 5 H 2.7415017800 0.6325125685 -0.0000197033 + 6 H 2.1002934019 -0.7502484150 -0.8796035119 + 7 H 2.1002619149 -0.7502619325 0.8795171095 + 8 H 0.4690106328 1.1614922627 -0.8758185651 + 9 H 0.4690264574 1.1614205768 0.8757795047 + 10 H -0.4690202574 -1.1613854537 0.8758044388 + 11 H -0.4690052094 -1.1614951090 -0.8757937843 + 12 H -2.1002568747 0.7502933584 0.8795046346 + 13 H -2.7414960012 -0.6324961843 -0.0000089321 + 14 H -2.1002861161 0.7502495424 -0.8796160845 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088509 +H 1 1.088510 2 107.140449 +C 1 1.541114 2 109.311082 3 -118.340955 0 +H 4 1.085990 1 110.615076 2 58.488405 0 +H 4 1.085991 1 110.741944 2 178.485246 0 +H 4 1.085992 1 110.742810 2 -61.509140 0 +C 1 1.545015 2 109.247023 3 118.230497 0 +H 8 1.088509 1 109.247040 2 63.099537 0 +H 8 1.088510 1 109.244216 2 -179.994314 0 +C 8 1.541114 1 112.447121 2 -58.450245 0 +H 11 1.085990 8 110.615074 1 -179.998570 0 +H 11 1.085991 8 110.741935 1 -60.001756 0 +H 11 1.085991 8 110.742804 1 60.003860 0 +$end + +PES scan, value: -180.0000 energy: -155.4666462307 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541114 + C ( 3) 2.565232 1.545015 + C ( 4) 3.940028 2.565232 1.541114 + H ( 5) 1.085990 2.175532 3.506045 4.734374 + H ( 6) 1.085992 2.177137 2.819411 4.251823 1.759785 + H ( 7) 1.085991 2.177126 2.819377 4.251796 1.759784 1.759121 + H ( 8) 2.160876 1.088509 2.163488 2.786490 2.492200 2.513136 + H ( 9) 2.160839 1.088510 2.163453 2.786491 2.492170 3.065433 + H ( 10) 2.786491 2.163453 1.088510 2.160839 3.780554 3.138768 + H ( 11) 2.786490 2.163488 1.088509 2.160876 3.780582 2.602006 + H ( 12) 4.251797 2.819379 2.177126 1.085991 4.922404 4.794863 + H ( 13) 4.734374 3.506045 2.175532 1.085990 5.627034 4.922446 + H ( 14) 4.251822 2.819408 2.177137 1.085991 4.922445 4.460534 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065451 + H ( 9) 2.513061 1.751598 + H ( 10) 2.601970 3.056771 2.505067 + H ( 11) 3.138688 2.505223 3.056771 1.751598 + H ( 12) 4.460496 3.138691 2.601972 2.513058 3.065451 + H ( 13) 4.922403 3.780581 3.780555 2.492172 2.492199 1.759784 + H ( 14) 4.794861 2.602003 3.138764 3.065433 2.513137 1.759121 + H ( 13) + H ( 14) 1.759785 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000049 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3450936314 1.82e-01 + 2 -155.4419669818 1.09e-02 + 3 -155.4651492876 2.82e-03 + 4 -155.4666271484 3.28e-04 + 5 -155.4666461581 1.80e-05 + 6 -155.4666462240 3.21e-06 + 7 -155.4666462258 3.18e-07 + 8 -155.4666462258 4.86e-08 + 9 -155.4666462258 5.94e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.33s wall 0.00s + SCF energy in the final basis set = -155.4666462258 + Total energy in the final basis set = -155.4666462258 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0317 -11.0316 -1.0275 -0.9426 -0.8273 -0.7584 + -0.6103 -0.5555 -0.5418 -0.5395 -0.4853 -0.4696 -0.4329 -0.4309 + -0.4149 + -- Virtual -- + 0.6012 0.6174 0.6521 0.6838 0.6872 0.7368 0.7507 0.7656 + 0.7676 0.7683 0.7978 0.8002 0.8315 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178162 + 2 C -0.094380 + 3 C -0.094380 + 4 C -0.178162 + 5 H 0.057561 + 6 H 0.056419 + 7 H 0.056419 + 8 H 0.051072 + 9 H 0.051071 + 10 H 0.051071 + 11 H 0.051072 + 12 H 0.056419 + 13 H 0.057561 + 14 H 0.056419 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -27.3389 XY 0.1440 YY -26.7883 + XZ -0.0000 YZ 0.0000 ZZ -26.4544 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ 0.0011 XYZ 0.0000 + YYZ 0.0009 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.0030 + Hexadecapole Moments (Debye-Ang^3) + XXXX -423.8711 XXXY 5.4774 XXYY -81.3106 + XYYY 0.6684 YYYY -78.4857 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0219 XYZZ -1.6884 YYZZ -19.0991 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -48.7643 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000256 -0.0000136 0.0000136 -0.0000256 -0.0000057 0.0000015 + 2 0.0000012 0.0000487 -0.0000488 -0.0000011 -0.0000281 0.0000097 + 3 0.0000026 -0.0000064 -0.0000064 0.0000024 0.0000002 0.0000125 + 7 8 9 10 11 12 + 1 0.0000013 -0.0000050 -0.0000033 0.0000033 0.0000050 -0.0000013 + 2 0.0000100 -0.0000196 -0.0000236 0.0000237 0.0000195 -0.0000100 + 3 -0.0000123 -0.0000005 0.0000039 0.0000039 -0.0000006 -0.0000122 + 13 14 + 1 0.0000057 -0.0000014 + 2 0.0000281 -0.0000098 + 3 0.0000002 0.0000126 + Max gradient component = 4.881E-05 + RMS gradient = 1.632E-05 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9658793490 -0.1276090352 -0.0000406870 + 2 C 0.5687376971 0.5227969998 -0.0000471860 + 3 C -0.5687318770 -0.5227809824 -0.0000359715 + 4 C -1.9658734269 0.1276253329 -0.0000424381 + 5 H 2.7415017800 0.6325125685 -0.0000197033 + 6 H 2.1002934019 -0.7502484150 -0.8796035119 + 7 H 2.1002619149 -0.7502619325 0.8795171095 + 8 H 0.4690106328 1.1614922627 -0.8758185651 + 9 H 0.4690264574 1.1614205768 0.8757795047 + 10 H -0.4690202574 -1.1613854537 0.8758044388 + 11 H -0.4690052094 -1.1614951090 -0.8757937843 + 12 H -2.1002568747 0.7502933584 0.8795046346 + 13 H -2.7414960012 -0.6324961843 -0.0000089321 + 14 H -2.1002861161 0.7502495424 -0.8796160845 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466646226 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 -165.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053794 0.068588 0.078452 + 0.078452 0.083298 0.083298 0.083382 0.083382 0.103226 + 0.103226 0.120583 0.131791 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219568 0.219568 0.280793 + 0.284205 0.284205 0.349854 0.349854 0.349855 0.349855 + 0.352800 0.352800 0.352800 0.352800 0.352801 0.352802 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03461007 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03176889 + Step Taken. Stepsize is 0.253369 + + Maximum Tolerance Cnvgd? + Gradient 0.261799 0.000300 NO + Displacement 0.253369 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.852534 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9563394084 -0.1261321812 -0.0580479784 + 2 C 0.5697128708 0.5217362389 0.1220764264 + 3 C -0.5697069171 -0.5217175724 0.1220877216 + 4 C -1.9563334849 0.1261472126 -0.0580496489 + 5 H 2.7309087844 0.6339714186 -0.0996506479 + 6 H 1.9953234769 -0.7018346480 -0.9780866311 + 7 H 2.1793304629 -0.7937182572 0.7690116181 + 8 H 0.4728732943 1.1598283448 -0.7544765988 + 9 H 0.4651222879 1.1581763142 0.9989406985 + 10 H -0.4651159956 -1.1581388720 0.9989656290 + 11 H -0.4728677372 -1.1598283444 -0.7544517043 + 12 H -2.1793256947 0.7937474754 0.7689981533 + 13 H -2.7309025499 -0.6339573676 -0.0996399012 + 14 H -1.9953167357 0.7018337678 -0.9780983127 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.34459476 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541075 + C ( 3) 2.563171 1.545016 + C ( 4) 3.920798 2.563171 1.541075 + H ( 5) 1.086023 2.175437 3.504119 4.714855 + H ( 6) 1.086013 2.177120 2.796821 4.140968 1.759862 + H ( 7) 1.086013 2.177111 2.837200 4.316700 1.759861 1.759163 + H ( 8) 2.083118 1.088524 2.164009 2.730303 2.409159 2.415294 + H ( 9) 2.233921 1.088525 2.159117 2.836505 2.572058 3.116054 + H ( 10) 2.836505 2.159117 1.088525 2.233921 3.825335 3.189155 + H ( 11) 2.730303 2.164009 1.088524 2.083118 3.729701 2.520266 + H ( 12) 4.316701 2.837201 2.177111 1.086013 4.989036 4.766211 + H ( 13) 4.714855 3.504119 2.175437 1.086023 5.607051 4.807649 + H ( 14) 4.140967 2.796819 2.177120 1.086013 4.807648 4.230307 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.008215 + H ( 9) 2.607924 1.753435 + H ( 10) 2.679324 3.054072 2.496129 + H ( 11) 3.080444 2.505042 3.054072 1.753435 + H ( 12) 4.638742 3.080446 2.679326 2.607923 3.008215 + H ( 13) 4.989035 3.729699 3.825336 2.572059 2.409158 1.759861 + H ( 14) 4.766209 2.520263 3.189152 3.116054 2.415296 1.759163 + H ( 13) + H ( 14) 1.759862 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3479507765 1.82e-01 + 2 -155.4368509196 1.09e-02 + 3 -155.4600427032 2.82e-03 + 4 -155.4615242569 3.24e-04 + 5 -155.4615429009 1.84e-05 + 6 -155.4615429710 3.33e-06 + 7 -155.4615429730 4.20e-07 + 8 -155.4615429730 7.35e-08 + 9 -155.4615429730 7.33e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 1.00s + SCF energy in the final basis set = -155.4615429730 + Total energy in the final basis set = -155.4615429730 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0373 -11.0319 -11.0318 -1.0278 -0.9427 -0.8273 -0.7580 + -0.6107 -0.5553 -0.5425 -0.5388 -0.4865 -0.4727 -0.4309 -0.4274 + -0.4126 + -- Virtual -- + 0.6000 0.6136 0.6413 0.6852 0.6940 0.7362 0.7513 0.7593 + 0.7686 0.7761 0.7975 0.7987 0.8372 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177223 + 2 C -0.095594 + 3 C -0.095594 + 4 C -0.177223 + 5 H 0.057445 + 6 H 0.058391 + 7 H 0.054249 + 8 H 0.049414 + 9 H 0.053318 + 10 H 0.053318 + 11 H 0.049414 + 12 H 0.054249 + 13 H 0.057445 + 14 H 0.058391 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0504 + Tot 0.0504 + Quadrupole Moments (Debye-Ang) + XX -27.3686 XY 0.1577 YY -26.8016 + XZ -0.0000 YZ 0.0000 ZZ -26.4203 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7788 XYZ -0.1822 + YYZ -0.3485 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.6726 + Hexadecapole Moments (Debye-Ang^3) + XXXX -420.5744 XXXY 5.2300 XXYY -80.6936 + XYYY 0.4614 YYYY -78.3186 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -77.7935 XYZZ -1.6756 YYZZ -19.2975 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.0970 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0026941 0.0019622 -0.0019622 0.0026941 -0.0000756 0.0022321 + 2 0.0012989 -0.0003729 0.0003733 -0.0012992 0.0000262 -0.0010578 + 3 -0.0175228 0.0222297 0.0222296 -0.0175228 -0.0001417 -0.0001091 + 7 8 9 10 11 12 + 1 -0.0023322 0.0102001 -0.0099435 0.0099435 -0.0102001 0.0023322 + 2 0.0010810 -0.0042588 0.0027580 -0.0027580 0.0042587 -0.0010810 + 3 0.0004942 -0.0030101 -0.0019402 -0.0019401 -0.0030102 0.0004943 + 13 14 + 1 0.0000756 -0.0022321 + 2 -0.0000262 0.0010578 + 3 -0.0001417 -0.0001091 + Max gradient component = 2.223E-02 + RMS gradient = 7.133E-03 + Gradient time: CPU 1.66 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9563394084 -0.1261321812 -0.0580479784 + 2 C 0.5697128708 0.5217362389 0.1220764264 + 3 C -0.5697069171 -0.5217175724 0.1220877216 + 4 C -1.9563334849 0.1261472126 -0.0580496489 + 5 H 2.7309087844 0.6339714186 -0.0996506479 + 6 H 1.9953234769 -0.7018346480 -0.9780866311 + 7 H 2.1793304629 -0.7937182572 0.7690116181 + 8 H 0.4728732943 1.1598283448 -0.7544765988 + 9 H 0.4651222879 1.1581763142 0.9989406985 + 10 H -0.4651159956 -1.1581388720 0.9989656290 + 11 H -0.4728677372 -1.1598283444 -0.7544517043 + 12 H -2.1793256947 0.7937474754 0.7689981533 + 13 H -2.7309025499 -0.6339573676 -0.0996399012 + 14 H -1.9953167357 0.7018337678 -0.9780983127 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461542973 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.483 -165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.927165 0.045000 0.045003 0.060748 0.068588 0.078452 + 0.078520 0.083298 0.083298 0.083382 0.083780 0.103226 + 0.103226 0.131791 0.145644 0.160000 0.181604 0.219568 + 0.219652 0.280879 0.284205 0.284572 0.349854 0.349854 + 0.349855 0.350278 0.352800 0.352800 0.352800 0.352801 + 0.352801 0.353111 1.088393 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00066440 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00404278 + Step Taken. Stepsize is 0.169059 + + Maximum Tolerance Cnvgd? + Gradient 0.029587 0.000300 NO + Displacement 0.131172 0.001200 NO + Energy change 0.005103 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.187183 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9587370365 -0.1263889998 -0.0595205522 + 2 C 0.5711288198 0.5209536174 0.1265285223 + 3 C -0.5711228024 -0.5209347173 0.1265398483 + 4 C -1.9587311360 0.1264039260 -0.0595221699 + 5 H 2.7319625835 0.6346004625 -0.1100759157 + 6 H 1.9762898682 -0.6946541345 -0.9839856417 + 7 H 2.2029261829 -0.8004488601 0.7572436510 + 8 H 0.4357097272 1.1675220779 -0.7398633907 + 9 H 0.5073358122 1.1527103480 1.0094402654 + 10 H -0.5073294031 -1.1526727691 1.0094650141 + 11 H -0.4357041083 -1.1675214709 -0.7398383883 + 12 H -2.2029215322 0.8004779132 0.7572299357 + 13 H -2.7319562158 -0.6345868036 -0.1100651168 + 14 H -1.9762833619 0.6946529396 -0.9839972381 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.24587039 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542441 + C ( 3) 2.567192 1.546050 + C ( 4) 3.925616 2.567192 1.542441 + H ( 5) 1.086066 2.176718 3.507367 4.718414 + H ( 6) 1.085297 2.164583 2.784377 4.124701 1.761158 + H ( 7) 1.086779 2.192412 2.858542 4.341147 1.758263 1.759101 + H ( 8) 2.111086 1.089506 2.148314 2.698173 2.439962 2.429132 + H ( 9) 2.210280 1.087529 2.177998 2.877060 2.543761 3.089390 + H ( 10) 2.877060 2.177998 1.087529 2.210280 3.865324 3.217451 + H ( 11) 2.698173 2.148314 1.089506 2.111086 3.698426 2.470005 + H ( 12) 4.341148 2.858544 2.192412 1.086779 5.013264 4.767920 + H ( 13) 4.718413 3.507367 2.176718 1.086066 5.609389 4.789042 + H ( 14) 4.124700 2.784376 2.164584 1.085297 4.789042 4.189631 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.039292 + H ( 9) 2.598742 1.750832 + H ( 10) 2.744661 3.054959 2.518797 + H ( 11) 3.055874 2.492346 3.054959 1.750832 + H ( 12) 4.687692 3.055877 2.744663 2.598741 3.039291 + H ( 13) 5.013262 3.698425 3.865325 2.543762 2.439961 1.758263 + H ( 14) 4.767918 2.470003 3.217448 3.089390 2.429134 1.759101 + H ( 13) + H ( 14) 1.761158 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3416231567 1.82e-01 + 2 -155.4392307576 1.09e-02 + 3 -155.4624496964 2.82e-03 + 4 -155.4639332313 3.27e-04 + 5 -155.4639522055 1.83e-05 + 6 -155.4639522734 3.29e-06 + 7 -155.4639522753 3.59e-07 + 8 -155.4639522753 5.98e-08 + 9 -155.4639522753 6.83e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4639522753 + Total energy in the final basis set = -155.4639522753 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0319 -11.0318 -1.0273 -0.9423 -0.8274 -0.7584 + -0.6103 -0.5550 -0.5421 -0.5388 -0.4854 -0.4708 -0.4326 -0.4286 + -0.4144 + -- Virtual -- + 0.5981 0.6168 0.6483 0.6826 0.6888 0.7362 0.7512 0.7619 + 0.7673 0.7705 0.7980 0.7992 0.8367 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177547 + 2 C -0.095036 + 3 C -0.095036 + 4 C -0.177547 + 5 H 0.057510 + 6 H 0.057460 + 7 H 0.055222 + 8 H 0.049800 + 9 H 0.052591 + 10 H 0.052591 + 11 H 0.049800 + 12 H 0.055222 + 13 H 0.057510 + 14 H 0.057460 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0456 + Tot 0.0456 + Quadrupole Moments (Debye-Ang) + XX -27.3391 XY 0.1490 YY -26.7905 + XZ -0.0000 YZ 0.0000 ZZ -26.4532 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4746 XYZ -0.1818 + YYZ -0.3755 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.7284 + Hexadecapole Moments (Debye-Ang^3) + XXXX -421.1293 XXXY 5.0773 XXYY -80.7955 + XYYY 0.4488 YYYY -78.2883 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0424 XYZZ -1.6128 YYZZ -19.3349 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.1801 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007576 0.0014010 -0.0014010 0.0007576 0.0001146 -0.0004743 + 2 0.0004457 -0.0004885 0.0004888 -0.0004459 -0.0000849 -0.0000179 + 3 -0.0100156 0.0148292 0.0148291 -0.0100155 0.0002409 0.0002608 + 7 8 9 10 11 12 + 1 0.0005801 0.0042926 -0.0047913 0.0047913 -0.0042926 -0.0005801 + 2 -0.0000564 -0.0028311 0.0025298 -0.0025299 0.0028310 0.0000564 + 3 0.0001477 -0.0030564 -0.0024066 -0.0024065 -0.0030564 0.0001477 + 13 14 + 1 -0.0001146 0.0004743 + 2 0.0000850 0.0000180 + 3 0.0002409 0.0002607 + Max gradient component = 1.483E-02 + RMS gradient = 4.336E-03 + Gradient time: CPU 1.34 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9587370365 -0.1263889998 -0.0595205522 + 2 C 0.5711288198 0.5209536174 0.1265285223 + 3 C -0.5711228024 -0.5209347173 0.1265398483 + 4 C -1.9587311360 0.1264039260 -0.0595221699 + 5 H 2.7319625835 0.6346004625 -0.1100759157 + 6 H 1.9762898682 -0.6946541345 -0.9839856417 + 7 H 2.2029261829 -0.8004488601 0.7572436510 + 8 H 0.4357097272 1.1675220779 -0.7398633907 + 9 H 0.5073358122 1.1527103480 1.0094402654 + 10 H -0.5073294031 -1.1526727691 1.0094650141 + 11 H -0.4357041083 -1.1675214709 -0.7398383883 + 12 H -2.2029215322 0.8004779132 0.7572299357 + 13 H -2.7319562158 -0.6345868036 -0.1100651168 + 14 H -1.9762833619 0.6946529396 -0.9839972381 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463952275 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.002 -165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.911034 0.035670 0.045000 0.045021 0.068588 0.078442 + 0.078452 0.083297 0.083298 0.083382 0.084178 0.103155 + 0.103226 0.123597 0.131791 0.159993 0.160000 0.210450 + 0.219568 0.221078 0.280906 0.284205 0.288285 0.349854 + 0.349854 0.349855 0.351162 0.352800 0.352800 0.352800 + 0.352801 0.352801 0.357008 1.114155 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000024 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00239038 + Step Taken. Stepsize is 0.242720 + + Maximum Tolerance Cnvgd? + Gradient 0.008153 0.000300 NO + Displacement 0.176137 0.001200 NO + Energy change -0.002409 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.207131 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9607079214 -0.1250787835 -0.0669814281 + 2 C 0.5733152828 0.5186508763 0.1183777228 + 3 C -0.5733092336 -0.5186319872 0.1183889112 + 4 C -1.9607020874 0.1250935171 -0.0669830071 + 5 H 2.7328511180 0.6379069911 -0.1008828885 + 6 H 1.9939443249 -0.6825815833 -0.9982791045 + 7 H 2.1908068157 -0.8080541028 0.7454521532 + 8 H 0.4062292152 1.1934891576 -0.7196757512 + 9 H 0.5507734570 1.1248151123 1.0217565341 + 10 H -0.5507668406 -1.1247772741 1.0217803857 + 11 H -0.4062235617 -1.1934878775 -0.7196505029 + 12 H -2.1908022804 0.8080831455 0.7454381955 + 13 H -2.7328447357 -0.6378933885 -0.1008717733 + 14 H -1.9939379250 0.6825797263 -0.9982906234 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.22511479 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540651 + C ( 3) 2.571087 1.546190 + C ( 4) 3.929382 2.571087 1.540651 + H ( 5) 1.086049 2.173912 3.509467 4.721607 + H ( 6) 1.085923 2.169808 2.804393 4.142328 1.759259 + H ( 7) 1.086024 2.183952 2.849090 4.331956 1.760937 1.759289 + H ( 8) 2.140335 1.088879 2.143177 2.677656 2.470778 2.473479 + H ( 9) 2.176120 1.088134 2.186448 2.914156 2.501772 3.070825 + H ( 10) 2.914156 2.186448 1.088134 2.176120 3.892246 3.278983 + H ( 11) 2.677656 2.143177 1.088879 2.140335 3.686553 2.469710 + H ( 12) 4.331957 2.849091 2.183952 1.086024 4.998758 4.772288 + H ( 13) 4.721606 3.509467 2.173912 1.086049 5.612620 4.811431 + H ( 14) 4.142327 2.804391 2.169808 1.085923 4.811431 4.215077 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055731 + H ( 9) 2.549909 1.748770 + H ( 10) 2.773607 3.053338 2.504807 + H ( 11) 3.006601 2.521456 3.053338 1.748770 + H ( 12) 4.670160 3.006604 2.773609 2.549908 3.055731 + H ( 13) 4.998756 3.686552 3.892247 2.501773 2.470777 1.760937 + H ( 14) 4.772286 2.469708 3.278981 3.070825 2.473481 1.759289 + H ( 13) + H ( 14) 1.759259 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3455305511 1.82e-01 + 2 -155.4407104026 1.09e-02 + 3 -155.4639237981 2.82e-03 + 4 -155.4654045177 3.29e-04 + 5 -155.4654236848 1.82e-05 + 6 -155.4654237518 3.29e-06 + 7 -155.4654237537 3.32e-07 + 8 -155.4654237537 5.21e-08 + 9 -155.4654237537 6.29e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.05s wall 1.00s + SCF energy in the final basis set = -155.4654237537 + Total energy in the final basis set = -155.4654237537 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0318 -11.0318 -1.0273 -0.9429 -0.8274 -0.7584 + -0.6098 -0.5553 -0.5450 -0.5368 -0.4851 -0.4701 -0.4324 -0.4292 + -0.4158 + -- Virtual -- + 0.5980 0.6170 0.6521 0.6838 0.6873 0.7363 0.7510 0.7592 + 0.7683 0.7723 0.7983 0.8016 0.8355 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177868 + 2 C -0.094883 + 3 C -0.094883 + 4 C -0.177868 + 5 H 0.057673 + 6 H 0.056600 + 7 H 0.056244 + 8 H 0.050537 + 9 H 0.051697 + 10 H 0.051697 + 11 H 0.050537 + 12 H 0.056244 + 13 H 0.057673 + 14 H 0.056600 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0213 + Tot 0.0213 + Quadrupole Moments (Debye-Ang) + XX -27.3173 XY 0.1579 YY -26.7830 + XZ -0.0000 YZ 0.0000 ZZ -26.4682 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2248 XYZ -0.0984 + YYZ -0.3085 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.2860 + Hexadecapole Moments (Debye-Ang^3) + XXXX -422.2191 XXXY 4.9773 XXYY -80.8648 + XYYY 0.2745 YYYY -78.0595 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.1439 XYZZ -1.6513 YYZZ -19.3665 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.1329 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002038 0.0018765 -0.0018765 0.0002038 -0.0000437 -0.0003412 + 2 0.0008320 -0.0025824 0.0025826 -0.0008321 0.0000889 0.0001116 + 3 -0.0029228 0.0062992 0.0062992 -0.0029228 -0.0004041 -0.0001849 + 7 8 9 10 11 12 + 1 0.0000788 -0.0002081 0.0001486 -0.0001486 0.0002081 -0.0000788 + 2 -0.0000047 -0.0015823 0.0019890 -0.0019890 0.0015822 0.0000047 + 3 -0.0002455 -0.0011643 -0.0013775 -0.0013775 -0.0011643 -0.0002455 + 13 14 + 1 0.0000437 0.0003412 + 2 -0.0000889 -0.0001116 + 3 -0.0004042 -0.0001849 + Max gradient component = 6.299E-03 + RMS gradient = 1.817E-03 + Gradient time: CPU 1.63 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9607079214 -0.1250787835 -0.0669814281 + 2 C 0.5733152828 0.5186508763 0.1183777228 + 3 C -0.5733092336 -0.5186319872 0.1183889112 + 4 C -1.9607020874 0.1250935171 -0.0669830071 + 5 H 2.7328511180 0.6379069911 -0.1008828885 + 6 H 1.9939443249 -0.6825815833 -0.9982791045 + 7 H 2.1908068157 -0.8080541028 0.7454521532 + 8 H 0.4062292152 1.1934891576 -0.7196757512 + 9 H 0.5507734570 1.1248151123 1.0217565341 + 10 H -0.5507668406 -1.1247772741 1.0217803857 + 11 H -0.4062235617 -1.1934878775 -0.7196505029 + 12 H -2.1908022804 0.8080831455 0.7454381955 + 13 H -2.7328447357 -0.6378933885 -0.1008717733 + 14 H -1.9939379250 0.6825797263 -0.9982906234 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465423754 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.001 -165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.882469 0.022869 0.045000 0.045027 0.068588 0.078452 + 0.078632 0.083296 0.083298 0.083382 0.084146 0.103226 + 0.103407 0.131791 0.146982 0.159992 0.160000 0.160255 + 0.219508 0.219568 0.222303 0.281072 0.284205 0.288467 + 0.349854 0.349855 0.349861 0.351173 0.352800 0.352800 + 0.352800 0.352801 0.352808 0.357053 1.164276 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000807 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00057005 + Step Taken. Stepsize is 0.142846 + + Maximum Tolerance Cnvgd? + Gradient 0.004534 0.000300 NO + Displacement 0.079936 0.001200 NO + Energy change -0.001471 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.147004 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9597238742 -0.1243042040 -0.0734593743 + 2 C 0.5716736113 0.5202463370 0.1122858084 + 3 C -0.5716675844 -0.5202276314 0.1122969525 + 4 C -1.9597180310 0.1243188355 -0.0734609839 + 5 H 2.7341307202 0.6369379383 -0.0849059355 + 6 H 2.0035675537 -0.6673146752 -1.0126236092 + 7 H 2.1796644383 -0.8207343678 0.7307534446 + 8 H 0.4000475150 1.2189304897 -0.7052716938 + 9 H 0.5542793037 1.0999520410 1.0329887611 + 10 H -0.5542727259 -1.0999141701 1.0330119763 + 11 H -0.4000418547 -1.2189288290 -0.7052460521 + 12 H -2.1796597012 0.8207633033 0.7307391334 + 13 H -2.7341244171 -0.6369239637 -0.0848945912 + 14 H -2.0035612314 0.6673124257 -1.0126350126 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.21396560 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541632 + C ( 3) 2.568891 1.545903 + C ( 4) 3.927319 2.568892 1.541632 + H ( 5) 1.085968 2.174563 3.508023 4.721771 + H ( 6) 1.085731 2.173946 2.814057 4.149258 1.759391 + H ( 7) 1.086346 2.183201 2.835951 4.321386 1.759983 1.758952 + H ( 8) 2.153150 1.089043 2.153444 2.676911 2.484253 2.494727 + H ( 9) 2.167557 1.088143 2.177249 2.914837 2.493155 3.067279 + H ( 10) 2.914837 2.177249 1.088143 2.167557 3.883297 3.303682 + H ( 11) 2.676911 2.153444 1.089043 2.153150 3.694875 2.485176 + H ( 12) 4.321387 2.835953 2.183201 1.086346 4.984416 4.770019 + H ( 13) 4.721771 3.508023 2.174563 1.085968 5.614672 4.827767 + H ( 14) 4.149257 2.814056 2.173946 1.085731 4.827766 4.223542 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064219 + H ( 9) 2.534218 1.749141 + H ( 10) 2.764727 3.051131 2.463392 + H ( 11) 2.979184 2.565794 3.051131 1.749141 + H ( 12) 4.658135 2.979187 2.764728 2.534217 3.064219 + H ( 13) 4.984415 3.694874 3.883298 2.493156 2.484252 1.759983 + H ( 14) 4.770017 2.485174 3.303680 3.067279 2.494728 1.758952 + H ( 13) + H ( 14) 1.759391 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3424544843 1.82e-01 + 2 -155.4410932651 1.09e-02 + 3 -155.4642947007 2.82e-03 + 4 -155.4657754531 3.29e-04 + 5 -155.4657946655 1.82e-05 + 6 -155.4657947322 3.29e-06 + 7 -155.4657947341 3.29e-07 + 8 -155.4657947341 5.13e-08 + 9 -155.4657947341 6.23e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.04s wall 0.00s + SCF energy in the final basis set = -155.4657947341 + Total energy in the final basis set = -155.4657947341 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9425 -0.8275 -0.7585 + -0.6094 -0.5552 -0.5458 -0.5358 -0.4851 -0.4702 -0.4322 -0.4302 + -0.4151 + -- Virtual -- + 0.5999 0.6165 0.6507 0.6833 0.6872 0.7361 0.7511 0.7550 + 0.7685 0.7762 0.7981 0.8015 0.8349 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177898 + 2 C -0.094751 + 3 C -0.094751 + 4 C -0.177898 + 5 H 0.057507 + 6 H 0.056456 + 7 H 0.056324 + 8 H 0.050865 + 9 H 0.051497 + 10 H 0.051497 + 11 H 0.050865 + 12 H 0.056324 + 13 H 0.057507 + 14 H 0.056456 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0038 + Tot 0.0038 + Quadrupole Moments (Debye-Ang) + XX -27.3196 XY 0.1414 YY -26.7769 + XZ -0.0000 YZ 0.0000 ZZ -26.4698 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0756 XYZ -0.0709 + YYZ -0.2551 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.9488 + Hexadecapole Moments (Debye-Ang^3) + XXXX -421.8214 XXXY 4.8853 XXYY -80.8303 + XYYY 0.1904 YYYY -78.1323 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0960 XYZZ -1.6646 YYZZ -19.4477 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.1017 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000216 0.0003001 -0.0003001 0.0000216 -0.0001402 -0.0001383 + 2 -0.0000005 -0.0013195 0.0013196 0.0000005 0.0000244 0.0000838 + 3 -0.0018901 0.0031425 0.0031424 -0.0018901 -0.0001647 0.0001036 + 7 8 9 10 11 12 + 1 0.0004354 -0.0008781 0.0006373 -0.0006372 0.0008781 -0.0004354 + 2 -0.0002021 -0.0001773 0.0008428 -0.0008428 0.0001773 0.0002021 + 3 -0.0000461 -0.0004284 -0.0007168 -0.0007168 -0.0004283 -0.0000461 + 13 14 + 1 0.0001402 0.0001383 + 2 -0.0000244 -0.0000838 + 3 -0.0001647 0.0001036 + Max gradient component = 3.142E-03 + RMS gradient = 9.313E-04 + Gradient time: CPU 1.27 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9597238742 -0.1243042040 -0.0734593743 + 2 C 0.5716736113 0.5202463370 0.1122858084 + 3 C -0.5716675844 -0.5202276314 0.1122969525 + 4 C -1.9597180310 0.1243188355 -0.0734609839 + 5 H 2.7341307202 0.6369379383 -0.0849059355 + 6 H 2.0035675537 -0.6673146752 -1.0126236092 + 7 H 2.1796644383 -0.8207343678 0.7307534446 + 8 H 0.4000475150 1.2189304897 -0.7052716938 + 9 H 0.5542793037 1.0999520410 1.0329887611 + 10 H -0.5542727259 -1.0999141701 1.0330119763 + 11 H -0.4000418547 -1.2189288290 -0.7052460521 + 12 H -2.1796597012 0.8207633033 0.7307391334 + 13 H -2.7341244171 -0.6369239637 -0.0848945912 + 14 H -2.0035612314 0.6673124257 -1.0126350126 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465794734 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.000 -165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.855656 0.017631 0.045000 0.045085 0.068588 0.078452 + 0.078507 0.083298 0.083382 0.083385 0.084094 0.103226 + 0.103465 0.131791 0.135330 0.159985 0.160000 0.160000 + 0.160000 0.161720 0.206352 0.219568 0.223920 0.281897 + 0.284205 0.291428 0.349854 0.349855 0.349999 0.351135 + 0.352800 0.352800 0.352800 0.352801 0.352886 0.358862 + 1.205340 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000453 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00015872 + Step Taken. Stepsize is 0.073675 + + Maximum Tolerance Cnvgd? + Gradient 0.003540 0.000300 NO + Displacement 0.044079 0.001200 NO + Energy change -0.000371 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.093549 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9591753622 -0.1223244801 -0.0771662713 + 2 C 0.5715081491 0.5212562341 0.1085386083 + 3 C -0.5715021468 -0.5212376819 0.1085496753 + 4 C -1.9591694986 0.1223390657 -0.0771678709 + 5 H 2.7364575933 0.6363036332 -0.0732291832 + 6 H 2.0084848819 -0.6553588306 -1.0219494336 + 7 H 2.1690345050 -0.8274440687 0.7218206058 + 8 H 0.4039910044 1.2326255093 -0.6980640487 + 9 H 0.5516093682 1.0841602771 1.0398172881 + 10 H -0.5516028934 -1.0841223951 1.0398400133 + 11 H -0.4039853441 -1.2326237031 -0.6980383012 + 12 H -2.1690295593 0.8274730418 0.7218060773 + 13 H -2.7364513886 -0.6362893340 -0.0732176100 + 14 H -2.0084785627 0.6553562618 -1.0219607259 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.22877029 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540877 + C ( 3) 2.568648 1.547018 + C ( 4) 3.925976 2.568648 1.540877 + H ( 5) 1.086140 2.175611 3.509351 4.723673 + H ( 6) 1.085897 2.174242 2.819991 4.152073 1.760229 + H ( 7) 1.086101 2.178807 2.824961 4.310747 1.759725 1.759580 + H ( 8) 2.154066 1.088447 2.162926 2.683799 2.487251 2.498757 + H ( 9) 2.164371 1.088364 2.169318 2.911489 2.492591 3.065827 + H ( 10) 2.911489 2.169318 1.088364 2.164370 3.874291 3.314945 + H ( 11) 2.683799 2.162926 1.088447 2.154066 3.707514 2.501633 + H ( 12) 4.310748 2.824962 2.178807 1.086101 4.973171 4.763518 + H ( 13) 4.723673 3.509351 2.175611 1.086140 5.618917 4.838892 + H ( 14) 4.152072 2.819990 2.174242 1.085897 4.838892 4.225396 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061917 + H ( 9) 2.524167 1.750447 + H ( 10) 2.751161 3.049720 2.432802 + H ( 11) 2.966581 2.594278 3.049720 1.750447 + H ( 12) 4.643011 2.966583 2.751163 2.524166 3.061917 + H ( 13) 4.973170 3.707513 3.874292 2.492592 2.487250 1.759725 + H ( 14) 4.763516 2.501631 3.314944 3.065827 2.498758 1.759580 + H ( 13) + H ( 14) 1.760229 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3434175561 1.82e-01 + 2 -155.4411941565 1.09e-02 + 3 -155.4643756841 2.82e-03 + 4 -155.4658551697 3.28e-04 + 5 -155.4658742417 1.81e-05 + 6 -155.4658743079 3.25e-06 + 7 -155.4658743097 3.25e-07 + 8 -155.4658743098 5.00e-08 + 9 -155.4658743098 6.10e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4658743098 + Total energy in the final basis set = -155.4658743098 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9427 -0.8273 -0.7584 + -0.6095 -0.5552 -0.5466 -0.5356 -0.4847 -0.4704 -0.4322 -0.4303 + -0.4150 + -- Virtual -- + 0.6000 0.6170 0.6502 0.6838 0.6879 0.7353 0.7506 0.7535 + 0.7688 0.7786 0.7982 0.8010 0.8349 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177861 + 2 C -0.094793 + 3 C -0.094793 + 4 C -0.177861 + 5 H 0.057493 + 6 H 0.056462 + 7 H 0.056317 + 8 H 0.051022 + 9 H 0.051360 + 10 H 0.051360 + 11 H 0.051022 + 12 H 0.056317 + 13 H 0.057493 + 14 H 0.056462 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0050 + Tot 0.0050 + Quadrupole Moments (Debye-Ang) + XX -27.3260 XY 0.1481 YY -26.7847 + XZ -0.0000 YZ 0.0000 ZZ -26.4612 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0162 XYZ -0.0636 + YYZ -0.2221 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7548 + Hexadecapole Moments (Debye-Ang^3) + XXXX -421.5534 XXXY 4.7960 XXYY -80.8209 + XYYY -0.0112 YYYY -78.0929 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0717 XYZZ -1.7221 YYZZ -19.4927 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.0952 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002270 0.0005549 -0.0005549 0.0002270 0.0001129 -0.0001909 + 2 0.0003329 -0.0005165 0.0005165 -0.0003329 0.0000241 0.0000220 + 3 -0.0017007 0.0015894 0.0015894 -0.0017007 -0.0000432 -0.0000437 + 7 8 9 10 11 12 + 1 0.0000068 -0.0000979 0.0003208 -0.0003208 0.0000979 -0.0000068 + 2 0.0001248 0.0000087 -0.0000107 0.0000107 -0.0000087 -0.0001248 + 3 0.0000484 0.0001304 0.0000195 0.0000194 0.0001304 0.0000484 + 13 14 + 1 -0.0001129 0.0001909 + 2 -0.0000241 -0.0000220 + 3 -0.0000432 -0.0000437 + Max gradient component = 1.701E-03 + RMS gradient = 5.502E-04 + Gradient time: CPU 1.40 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9591753622 -0.1223244801 -0.0771662713 + 2 C 0.5715081491 0.5212562341 0.1085386083 + 3 C -0.5715021468 -0.5212376819 0.1085496753 + 4 C -1.9591694986 0.1223390657 -0.0771678709 + 5 H 2.7364575933 0.6363036332 -0.0732291832 + 6 H 2.0084848819 -0.6553588306 -1.0219494336 + 7 H 2.1690345050 -0.8274440687 0.7218206058 + 8 H 0.4039910044 1.2326255093 -0.6980640487 + 9 H 0.5516093682 1.0841602771 1.0398172881 + 10 H -0.5516028934 -1.0841223951 1.0398400133 + 11 H -0.4039853441 -1.2326237031 -0.6980383012 + 12 H -2.1690295593 0.8274730418 0.7218060773 + 13 H -2.7364513886 -0.6362893340 -0.0732176100 + 14 H -2.0084785627 0.6553562618 -1.0219607259 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465874310 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.000 -165.000 + Hessian updated using BFGS update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018817 0.045072 0.078173 0.083422 0.084113 0.103226 + 0.103264 0.125474 0.160030 0.165688 0.198084 0.225031 + 0.283031 0.297403 0.349854 0.350082 0.351267 0.352800 + 0.352800 0.352801 0.352805 0.353136 0.361688 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000699 + Step Taken. Stepsize is 0.007667 + + Maximum Tolerance Cnvgd? + Gradient 0.000708 0.000300 NO + Displacement 0.005220 0.001200 NO + Energy change -0.000080 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.011824 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9589327019 -0.1227540076 -0.0773219894 + 2 C 0.5709767787 0.5213924285 0.1085097027 + 3 C -0.5709707876 -0.5213739022 0.1085207150 + 4 C -1.9589268278 0.1227686000 -0.0773236213 + 5 H 2.7358029494 0.6360825183 -0.0717020041 + 6 H 2.0100398509 -0.6549094698 -1.0224615170 + 7 H 2.1684686538 -0.8291107086 0.7207561581 + 8 H 0.4041331521 1.2330601419 -0.6981240034 + 9 H 0.5486943366 1.0836272655 1.0401113960 + 10 H -0.5486878815 -1.0835894926 1.0401340159 + 11 H -0.4041275091 -1.2330582633 -0.6980983512 + 12 H -2.1684635823 0.8291397773 0.7207414998 + 13 H -2.7357967629 -0.6360681450 -0.0716902794 + 14 H -2.0100336015 0.6549067870 -1.0224728981 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23003120 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541389 + C ( 3) 2.567849 1.546417 + C ( 4) 3.925545 2.567849 1.541389 + H ( 5) 1.085998 2.175340 3.508125 4.722712 + H ( 6) 1.085859 2.175703 2.821093 4.153404 1.759925 + H ( 7) 1.086174 2.179607 2.823838 4.310267 1.759730 1.759049 + H ( 8) 2.154305 1.088561 2.163225 2.683690 2.487061 2.499712 + H ( 9) 2.166284 1.088341 2.167381 2.908621 2.493967 3.067939 + H ( 10) 2.908621 2.167381 1.088341 2.166284 3.870572 3.314386 + H ( 11) 2.683690 2.163225 1.088561 2.154305 3.707455 2.503532 + H ( 12) 4.310268 2.823840 2.179607 1.086174 4.971626 4.764562 + H ( 13) 4.722712 3.508125 2.175340 1.085998 5.617541 4.840174 + H ( 14) 4.153403 2.821092 2.175703 1.085859 4.840174 4.228074 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.062458 + H ( 9) 2.526702 1.750626 + H ( 10) 2.747672 3.048979 2.429213 + H ( 11) 2.965564 2.595193 3.048979 1.750626 + H ( 12) 4.643143 2.965567 2.747673 2.526701 3.062458 + H ( 13) 4.971625 3.707455 3.870573 2.493967 2.487060 1.759730 + H ( 14) 4.764560 2.503530 3.314384 3.067939 2.499713 1.759049 + H ( 13) + H ( 14) 1.759925 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3428476868 1.82e-01 + 2 -155.4411985831 1.09e-02 + 3 -155.4643785607 2.82e-03 + 4 -155.4658581592 3.28e-04 + 5 -155.4658772212 1.81e-05 + 6 -155.4658772875 3.25e-06 + 7 -155.4658772893 3.26e-07 + 8 -155.4658772893 5.05e-08 + 9 -155.4658772893 6.15e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.23s wall 0.00s + SCF energy in the final basis set = -155.4658772893 + Total energy in the final basis set = -155.4658772893 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9425 -0.8274 -0.7584 + -0.6095 -0.5552 -0.5464 -0.5355 -0.4849 -0.4705 -0.4323 -0.4305 + -0.4147 + -- Virtual -- + 0.6005 0.6170 0.6496 0.6834 0.6879 0.7356 0.7508 0.7535 + 0.7689 0.7783 0.7982 0.8008 0.8350 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177892 + 2 C -0.094754 + 3 C -0.094754 + 4 C -0.177892 + 5 H 0.057473 + 6 H 0.056503 + 7 H 0.056270 + 8 H 0.050999 + 9 H 0.051399 + 10 H 0.051399 + 11 H 0.050999 + 12 H 0.056270 + 13 H 0.057473 + 14 H 0.056503 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0051 + Tot 0.0051 + Quadrupole Moments (Debye-Ang) + XX -27.3282 XY 0.1406 YY -26.7827 + XZ -0.0000 YZ 0.0000 ZZ -26.4609 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0284 XYZ -0.0629 + YYZ -0.2201 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7520 + Hexadecapole Moments (Debye-Ang^3) + XXXX -421.4585 XXXY 4.8123 XXYY -80.8002 + XYYY 0.0397 YYYY -78.1196 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0532 XYZZ -1.7067 YYZZ -19.4973 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.0928 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001182 0.0001291 -0.0001291 0.0001182 -0.0000627 0.0000421 + 2 0.0000807 -0.0003366 0.0003366 -0.0000807 -0.0000067 -0.0000711 + 3 -0.0020799 0.0019848 0.0019848 -0.0020799 -0.0000541 0.0000512 + 7 8 9 10 11 12 + 1 0.0000617 -0.0000553 -0.0000550 0.0000550 0.0000553 -0.0000617 + 2 0.0000134 0.0000876 -0.0000613 0.0000614 -0.0000876 -0.0000134 + 3 0.0000155 0.0000435 0.0000390 0.0000390 0.0000436 0.0000155 + 13 14 + 1 0.0000627 -0.0000421 + 2 0.0000067 0.0000711 + 3 -0.0000541 0.0000512 + Max gradient component = 2.080E-03 + RMS gradient = 6.346E-04 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9589327019 -0.1227540076 -0.0773219894 + 2 C 0.5709767787 0.5213924285 0.1085097027 + 3 C -0.5709707876 -0.5213739022 0.1085207150 + 4 C -1.9589268278 0.1227686000 -0.0773236213 + 5 H 2.7358029494 0.6360825183 -0.0717020041 + 6 H 2.0100398509 -0.6549094698 -1.0224615170 + 7 H 2.1684686538 -0.8291107086 0.7207561581 + 8 H 0.4041331521 1.2330601419 -0.6981240034 + 9 H 0.5486943366 1.0836272655 1.0401113960 + 10 H -0.5486878815 -1.0835894926 1.0401340159 + 11 H -0.4041275091 -1.2330582633 -0.6980983512 + 12 H -2.1684635823 0.8291397773 0.7207414998 + 13 H -2.7357967629 -0.6360681450 -0.0716902794 + 14 H -2.0100336015 0.6549067870 -1.0224728981 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465877289 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.000 -165.000 + Hessian updated using BFGS update + + 20 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018702 0.036890 0.078080 0.083423 0.084096 0.108154 + 0.120377 0.160027 0.175570 0.202037 0.228937 0.285807 + 0.339142 0.350412 0.351308 0.352800 0.352800 0.352805 + 0.356180 0.397561 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000121 + Step Taken. Stepsize is 0.004434 + + Maximum Tolerance Cnvgd? + Gradient 0.000417 0.000300 NO + Displacement 0.003110 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004200 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9589842425 -0.1225575290 -0.0772135156 + 2 C 0.5711420801 0.5214194063 0.1085824189 + 3 C -0.5711360908 -0.5214008908 0.1085933833 + 4 C -1.9589783702 0.1225721298 -0.0772151471 + 5 H 2.7360790157 0.6361011998 -0.0709936940 + 6 H 2.0099785289 -0.6540845384 -1.0227107306 + 7 H 2.1681053369 -0.8294239566 0.7205231003 + 8 H 0.4048397348 1.2328016152 -0.6983983148 + 9 H 0.5487332074 1.0839635579 1.0399786162 + 10 H -0.5487267610 -1.0839258750 1.0400011407 + 11 H -0.4048340860 -1.2327996883 -0.6983727816 + 12 H -2.1681001838 0.8294531447 0.7205083519 + 13 H -2.7360728497 -0.6360867789 -0.0709818380 + 14 H -2.0099723343 0.6540817327 -1.0227221661 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.22907694 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541211 + C ( 3) 2.568094 1.546698 + C ( 4) 3.925623 2.568095 1.541211 + H ( 5) 1.086038 2.175397 3.508523 4.723062 + H ( 6) 1.085857 2.175289 2.821277 4.153285 1.759990 + H ( 7) 1.086175 2.179344 2.823611 4.309931 1.759789 1.759151 + H ( 8) 2.153656 1.088549 2.163560 2.684421 2.486838 2.498397 + H ( 9) 2.166245 1.088328 2.167667 2.908782 2.493857 3.067692 + H ( 10) 2.908782 2.167667 1.088328 2.166245 3.870756 3.314591 + H ( 11) 2.684421 2.163560 1.088549 2.153656 3.708333 2.504282 + H ( 12) 4.309932 2.823612 2.179344 1.086175 4.971402 4.764036 + H ( 13) 4.723062 3.508523 2.175397 1.086038 5.618088 4.840570 + H ( 14) 4.153284 2.821276 2.175289 1.085857 4.840570 4.227447 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061898 + H ( 9) 2.526949 1.750661 + H ( 10) 2.747365 3.049352 2.429848 + H ( 11) 2.965804 2.595142 3.049352 1.750661 + H ( 12) 4.642688 2.965806 2.747366 2.526948 3.061898 + H ( 13) 4.971401 3.708332 3.870757 2.493858 2.486837 1.759789 + H ( 14) 4.764035 2.504280 3.314590 3.067692 2.498398 1.759151 + H ( 13) + H ( 14) 1.759990 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3429299357 1.82e-01 + 2 -155.4411992044 1.09e-02 + 3 -155.4643794490 2.82e-03 + 4 -155.4658590342 3.28e-04 + 5 -155.4658780929 1.81e-05 + 6 -155.4658781592 3.25e-06 + 7 -155.4658781610 3.26e-07 + 8 -155.4658781610 5.05e-08 + 9 -155.4658781610 6.14e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4658781610 + Total energy in the final basis set = -155.4658781610 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9426 -0.8274 -0.7584 + -0.6095 -0.5552 -0.5464 -0.5355 -0.4848 -0.4705 -0.4323 -0.4304 + -0.4148 + -- Virtual -- + 0.6004 0.6171 0.6497 0.6835 0.6879 0.7356 0.7507 0.7536 + 0.7689 0.7783 0.7982 0.8008 0.8350 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177883 + 2 C -0.094758 + 3 C -0.094758 + 4 C -0.177883 + 5 H 0.057478 + 6 H 0.056508 + 7 H 0.056263 + 8 H 0.050989 + 9 H 0.051403 + 10 H 0.051403 + 11 H 0.050989 + 12 H 0.056263 + 13 H 0.057478 + 14 H 0.056508 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0048 + Tot 0.0048 + Quadrupole Moments (Debye-Ang) + XX -27.3283 XY 0.1432 YY -26.7834 + XZ -0.0000 YZ 0.0000 ZZ -26.4604 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0299 XYZ -0.0634 + YYZ -0.2192 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7593 + Hexadecapole Moments (Debye-Ang^3) + XXXX -421.4821 XXXY 4.8019 XXYY -80.8053 + XYYY 0.0168 YYYY -78.1157 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0591 XYZZ -1.7128 YYZZ -19.4968 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.0929 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001835 0.0003239 -0.0003239 0.0001835 -0.0000156 0.0000002 + 2 0.0001945 -0.0003230 0.0003231 -0.0001945 0.0000047 -0.0000492 + 3 -0.0021100 0.0020448 0.0020448 -0.0021100 -0.0000533 0.0000375 + 7 8 9 10 11 12 + 1 0.0000240 0.0000398 -0.0000440 0.0000441 -0.0000398 -0.0000240 + 2 0.0000267 0.0000596 -0.0000541 0.0000541 -0.0000596 -0.0000267 + 3 0.0000349 0.0000228 0.0000231 0.0000231 0.0000229 0.0000349 + 13 14 + 1 0.0000156 -0.0000002 + 2 -0.0000047 0.0000492 + 3 -0.0000533 0.0000375 + Max gradient component = 2.110E-03 + RMS gradient = 6.523E-04 + Gradient time: CPU 1.45 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9589842425 -0.1225575290 -0.0772135156 + 2 C 0.5711420801 0.5214194063 0.1085824189 + 3 C -0.5711360908 -0.5214008908 0.1085933833 + 4 C -1.9589783702 0.1225721298 -0.0772151471 + 5 H 2.7360790157 0.6361011998 -0.0709936940 + 6 H 2.0099785289 -0.6540845384 -1.0227107306 + 7 H 2.1681053369 -0.8294239566 0.7205231003 + 8 H 0.4048397348 1.2328016152 -0.6983983148 + 9 H 0.5487332074 1.0839635579 1.0399786162 + 10 H -0.5487267610 -1.0839258750 1.0400011407 + 11 H -0.4048340860 -1.2327996883 -0.6983727816 + 12 H -2.1681001838 0.8294531447 0.7205083519 + 13 H -2.7360728497 -0.6360867789 -0.0709818380 + 14 H -2.0099723343 0.6540817327 -1.0227221661 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465878161 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.000 -165.000 + Hessian updated using BFGS update + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014270 0.021030 0.045000 0.078110 0.083608 0.084149 + 0.108201 0.127426 0.160028 0.176120 0.199249 0.228687 + 0.284205 0.286498 0.348039 0.349854 0.349855 0.350740 + 0.351333 0.352800 0.352800 0.352801 0.352813 0.358687 + 0.472416 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000135 + Step Taken. Stepsize is 0.009222 + + Maximum Tolerance Cnvgd? + Gradient 0.000121 0.000300 YES + Displacement 0.006127 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541211 + C ( 3) 2.568094 1.546698 + C ( 4) 3.925623 2.568095 1.541211 + H ( 5) 1.086038 2.175397 3.508523 4.723062 + H ( 6) 1.085857 2.175289 2.821277 4.153285 1.759990 + H ( 7) 1.086175 2.179344 2.823611 4.309931 1.759789 1.759151 + H ( 8) 2.153656 1.088549 2.163560 2.684421 2.486838 2.498397 + H ( 9) 2.166245 1.088328 2.167667 2.908782 2.493857 3.067692 + H ( 10) 2.908782 2.167667 1.088328 2.166245 3.870756 3.314591 + H ( 11) 2.684421 2.163560 1.088549 2.153656 3.708333 2.504282 + H ( 12) 4.309932 2.823612 2.179344 1.086175 4.971402 4.764036 + H ( 13) 4.723062 3.508523 2.175397 1.086038 5.618088 4.840570 + H ( 14) 4.153284 2.821276 2.175289 1.085857 4.840570 4.227447 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061898 + H ( 9) 2.526949 1.750661 + H ( 10) 2.747365 3.049352 2.429848 + H ( 11) 2.965804 2.595142 3.049352 1.750661 + H ( 12) 4.642688 2.965806 2.747366 2.526948 3.061898 + H ( 13) 4.971401 3.708332 3.870757 2.493858 2.486837 1.759789 + H ( 14) 4.764035 2.504280 3.314590 3.067692 2.498398 1.759151 + H ( 13) + H ( 14) 1.759990 + + Final energy is -155.465878160993 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9589842425 -0.1225575290 -0.0772135156 + 2 C 0.5711420801 0.5214194063 0.1085824189 + 3 C -0.5711360908 -0.5214008908 0.1085933833 + 4 C -1.9589783702 0.1225721298 -0.0772151471 + 5 H 2.7360790157 0.6361011998 -0.0709936940 + 6 H 2.0099785289 -0.6540845384 -1.0227107306 + 7 H 2.1681053369 -0.8294239566 0.7205231003 + 8 H 0.4048397348 1.2328016152 -0.6983983148 + 9 H 0.5487332074 1.0839635579 1.0399786162 + 10 H -0.5487267610 -1.0839258750 1.0400011407 + 11 H -0.4048340860 -1.2327996883 -0.6983727816 + 12 H -2.1681001838 0.8294531447 0.7205083519 + 13 H -2.7360728497 -0.6360867789 -0.0709818380 + 14 H -2.0099723343 0.6540817327 -1.0227221661 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088328 +H 1 1.088549 2 107.067581 +C 1 1.541211 2 109.735950 3 117.851747 0 +H 4 1.085857 1 110.596822 2 -177.681378 0 +H 4 1.086038 1 110.594630 2 -57.761215 0 +H 4 1.086175 1 110.901038 2 62.305745 0 +C 1 1.546698 2 109.468348 3 -118.178356 0 +H 8 1.088328 1 109.468351 2 -49.619024 0 +H 8 1.088549 1 109.134816 2 -166.500907 0 +C 8 1.541211 1 112.539433 2 72.690482 0 +H 11 1.085857 8 110.596822 1 60.160389 0 +H 11 1.086038 8 110.594631 1 -179.919445 0 +H 11 1.086175 8 110.901037 1 -59.852486 0 +$end + +PES scan, value: -165.0000 energy: -155.4658781610 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541211 + C ( 3) 2.568094 1.546698 + C ( 4) 3.925623 2.568095 1.541211 + H ( 5) 1.086038 2.175397 3.508523 4.723062 + H ( 6) 1.085857 2.175289 2.821277 4.153285 1.759990 + H ( 7) 1.086175 2.179344 2.823611 4.309931 1.759789 1.759151 + H ( 8) 2.153656 1.088549 2.163560 2.684421 2.486838 2.498397 + H ( 9) 2.166245 1.088328 2.167667 2.908782 2.493857 3.067692 + H ( 10) 2.908782 2.167667 1.088328 2.166245 3.870756 3.314591 + H ( 11) 2.684421 2.163560 1.088549 2.153656 3.708333 2.504282 + H ( 12) 4.309932 2.823612 2.179344 1.086175 4.971402 4.764036 + H ( 13) 4.723062 3.508523 2.175397 1.086038 5.618088 4.840570 + H ( 14) 4.153284 2.821276 2.175289 1.085857 4.840570 4.227447 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061898 + H ( 9) 2.526949 1.750661 + H ( 10) 2.747365 3.049352 2.429848 + H ( 11) 2.965804 2.595142 3.049352 1.750661 + H ( 12) 4.642688 2.965806 2.747366 2.526948 3.061898 + H ( 13) 4.971401 3.708332 3.870757 2.493858 2.486837 1.759789 + H ( 14) 4.764035 2.504280 3.314590 3.067692 2.498398 1.759151 + H ( 13) + H ( 14) 1.759990 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3429299312 1.82e-01 + 2 -155.4411991999 1.09e-02 + 3 -155.4643794445 2.82e-03 + 4 -155.4658590296 3.28e-04 + 5 -155.4658780884 1.81e-05 + 6 -155.4658781546 3.25e-06 + 7 -155.4658781565 3.26e-07 + 8 -155.4658781565 5.05e-08 + 9 -155.4658781565 6.14e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.31s wall 1.00s + SCF energy in the final basis set = -155.4658781565 + Total energy in the final basis set = -155.4658781565 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9426 -0.8274 -0.7584 + -0.6095 -0.5552 -0.5464 -0.5355 -0.4848 -0.4705 -0.4323 -0.4304 + -0.4148 + -- Virtual -- + 0.6004 0.6171 0.6497 0.6835 0.6879 0.7356 0.7507 0.7536 + 0.7689 0.7783 0.7982 0.8008 0.8350 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177883 + 2 C -0.094758 + 3 C -0.094758 + 4 C -0.177883 + 5 H 0.057478 + 6 H 0.056508 + 7 H 0.056263 + 8 H 0.050989 + 9 H 0.051403 + 10 H 0.051403 + 11 H 0.050989 + 12 H 0.056263 + 13 H 0.057478 + 14 H 0.056508 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0048 + Tot 0.0048 + Quadrupole Moments (Debye-Ang) + XX -27.3283 XY 0.1432 YY -26.7834 + XZ -0.0000 YZ 0.0000 ZZ -26.4604 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0299 XYZ -0.0634 + YYZ -0.2192 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7593 + Hexadecapole Moments (Debye-Ang^3) + XXXX -421.4821 XXXY 4.8019 XXYY -80.8053 + XYYY 0.0168 YYYY -78.1157 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0591 XYZZ -1.7128 YYZZ -19.4968 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.0929 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001835 0.0003239 -0.0003239 0.0001835 -0.0000156 0.0000002 + 2 0.0001945 -0.0003230 0.0003231 -0.0001945 0.0000047 -0.0000492 + 3 -0.0021100 0.0020448 0.0020448 -0.0021100 -0.0000533 0.0000375 + 7 8 9 10 11 12 + 1 0.0000240 0.0000398 -0.0000440 0.0000441 -0.0000398 -0.0000240 + 2 0.0000267 0.0000596 -0.0000541 0.0000541 -0.0000596 -0.0000267 + 3 0.0000349 0.0000228 0.0000231 0.0000231 0.0000229 0.0000349 + 13 14 + 1 0.0000156 -0.0000002 + 2 -0.0000047 0.0000492 + 3 -0.0000533 0.0000375 + Max gradient component = 2.110E-03 + RMS gradient = 6.523E-04 + Gradient time: CPU 1.18 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9589842425 -0.1225575290 -0.0772135156 + 2 C 0.5711420801 0.5214194063 0.1085824189 + 3 C -0.5711360908 -0.5214008908 0.1085933833 + 4 C -1.9589783702 0.1225721298 -0.0772151471 + 5 H 2.7360790157 0.6361011998 -0.0709936940 + 6 H 2.0099785289 -0.6540845384 -1.0227107306 + 7 H 2.1681053369 -0.8294239566 0.7205231003 + 8 H 0.4048397348 1.2328016152 -0.6983983148 + 9 H 0.5487332074 1.0839635579 1.0399786162 + 10 H -0.5487267610 -1.0839258750 1.0400011407 + 11 H -0.4048340860 -1.2327996883 -0.6983727816 + 12 H -2.1681001838 0.8294531447 0.7205083519 + 13 H -2.7360728497 -0.6360867789 -0.0709818380 + 14 H -2.0099723343 0.6540817327 -1.0227221661 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465878156 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.000 -150.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053755 0.068490 0.078424 + 0.078437 0.083227 0.083227 0.083459 0.083459 0.103353 + 0.103355 0.120716 0.131895 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219560 0.219560 0.279338 + 0.284119 0.284119 0.349809 0.349809 0.350066 0.350066 + 0.352585 0.352585 0.352746 0.352746 0.352958 0.352958 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03603309 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03042344 + Step Taken. Stepsize is 0.253335 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253327 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.858601 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9328194822 -0.1170450260 -0.1342727093 + 2 C 0.5755818451 0.5165003187 0.2287028852 + 3 C -0.5755757987 -0.5164793553 0.2287137375 + 4 C -1.9328136348 0.1170584687 -0.1342742499 + 5 H 2.7108537770 0.6399114595 -0.1686549306 + 6 H 1.8821138454 -0.5972929029 -1.1068481354 + 7 H 2.2194661638 -0.8655658766 0.5987258756 + 8 H 0.4164772016 1.2281556570 -0.5794574822 + 9 H 0.5518058780 1.0765613899 1.1615723043 + 10 H -0.5517993980 -1.0765212511 1.1615946588 + 11 H -0.4164714841 -1.2281513052 -0.5794320720 + 12 H -2.2194611528 0.8655926874 0.5987103559 + 13 H -2.7108474433 -0.6398991359 -0.1686428876 + 14 H -1.8821078106 0.5972884013 -1.1068585268 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.43157457 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541176 + C ( 3) 2.565805 1.546677 + C ( 4) 3.872715 2.565805 1.541176 + H ( 5) 1.086049 2.175433 3.506531 4.673136 + H ( 6) 1.085869 2.175145 2.798302 4.001234 1.760026 + H ( 7) 1.086157 2.179307 2.840956 4.329465 1.759772 1.759193 + H ( 8) 2.075343 1.088527 2.163576 2.636644 2.403945 2.399686 + H ( 9) 2.238551 1.088338 2.163098 2.961959 2.573258 3.117249 + H ( 10) 2.961958 2.163098 1.088338 2.238551 3.919262 3.361462 + H ( 11) 2.636644 2.163576 1.088527 2.075343 3.665864 2.441238 + H ( 12) 4.329466 2.840957 2.179307 1.086157 4.994776 4.676738 + H ( 13) 4.673136 3.506531 2.175433 1.086049 5.570705 4.687999 + H ( 14) 4.001233 2.798301 2.175145 1.085869 4.687999 3.949226 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.003757 + H ( 9) 2.621020 1.752849 + H ( 10) 2.835707 3.046368 2.419444 + H ( 11) 2.909930 2.593694 3.046368 1.752849 + H ( 12) 4.764555 2.909932 2.835708 2.621019 3.003757 + H ( 13) 4.994775 3.665864 3.919262 2.573258 2.403945 1.759772 + H ( 14) 4.676737 2.441237 3.361461 3.117249 2.399687 1.759193 + H ( 13) + H ( 14) 1.760026 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3468901285 1.82e-01 + 2 -155.4347158462 1.09e-02 + 3 -155.4579058707 2.82e-03 + 4 -155.4593909480 3.24e-04 + 5 -155.4594095661 1.86e-05 + 6 -155.4594096381 3.40e-06 + 7 -155.4594096402 4.55e-07 + 8 -155.4594096402 7.88e-08 + 9 -155.4594096402 7.66e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4594096402 + Total energy in the final basis set = -155.4594096402 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0371 -11.0368 -11.0319 -11.0319 -1.0275 -0.9424 -0.8276 -0.7579 + -0.6099 -0.5550 -0.5475 -0.5337 -0.4848 -0.4763 -0.4325 -0.4248 + -0.4105 + -- Virtual -- + 0.5956 0.6172 0.6350 0.6838 0.6967 0.7339 0.7520 0.7620 + 0.7694 0.7708 0.7954 0.8013 0.8459 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176393 + 2 C -0.096452 + 3 C -0.096452 + 4 C -0.176393 + 5 H 0.057208 + 6 H 0.058339 + 7 H 0.054139 + 8 H 0.049492 + 9 H 0.053668 + 10 H 0.053668 + 11 H 0.049492 + 12 H 0.054139 + 13 H 0.057208 + 14 H 0.058339 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0466 + Tot 0.0466 + Quadrupole Moments (Debye-Ang) + XX -27.3946 XY 0.1825 YY -26.8199 + XZ -0.0000 YZ 0.0000 ZZ -26.3782 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7993 XYZ -0.2294 + YYZ -0.5821 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.3443 + Hexadecapole Moments (Debye-Ang^3) + XXXX -412.3403 XXXY 3.8609 XXYY -79.0696 + XYYY -0.7675 YYYY -77.5228 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -77.6247 XYZZ -1.6668 YYZZ -20.1935 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -54.0862 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0050007 0.0040746 -0.0040746 0.0050007 -0.0001599 0.0021506 + 2 0.0031199 -0.0031484 0.0031489 -0.0031203 0.0000239 -0.0010955 + 3 -0.0188349 0.0236844 0.0236844 -0.0188348 -0.0001344 -0.0003807 + 7 8 9 10 11 12 + 1 -0.0022197 0.0098333 -0.0101755 0.0101755 -0.0098333 0.0022197 + 2 0.0010317 -0.0042447 0.0029061 -0.0029061 0.0042446 -0.0010317 + 3 0.0008370 -0.0044732 -0.0006983 -0.0006982 -0.0044733 0.0008370 + 13 14 + 1 0.0001599 -0.0021506 + 2 -0.0000239 0.0010955 + 3 -0.0001344 -0.0003807 + Max gradient component = 2.368E-02 + RMS gradient = 7.675E-03 + Gradient time: CPU 1.62 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9328194822 -0.1170450260 -0.1342727093 + 2 C 0.5755818451 0.5165003187 0.2287028852 + 3 C -0.5755757987 -0.5164793553 0.2287137375 + 4 C -1.9328136348 0.1170584687 -0.1342742499 + 5 H 2.7108537770 0.6399114595 -0.1686549306 + 6 H 1.8821138454 -0.5972929029 -1.1068481354 + 7 H 2.2194661638 -0.8655658766 0.5987258756 + 8 H 0.4164772016 1.2281556570 -0.5794574822 + 9 H 0.5518058780 1.0765613899 1.1615723043 + 10 H -0.5517993980 -1.0765212511 1.1615946588 + 11 H -0.4164714841 -1.2281513052 -0.5794320720 + 12 H -2.2194611528 0.8655926874 0.5987103559 + 13 H -2.7108474433 -0.6398991359 -0.1686428876 + 14 H -1.8821078106 0.5972884013 -1.1068585268 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459409640 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.485 -150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.927992 0.045000 0.045000 0.061058 0.068490 0.078437 + 0.078622 0.083227 0.083270 0.083459 0.083833 0.103354 + 0.103355 0.131895 0.145885 0.160000 0.181264 0.219560 + 0.220268 0.279857 0.284119 0.284845 0.349809 0.349881 + 0.350066 0.350453 0.352585 0.352687 0.352746 0.352749 + 0.352958 0.353174 1.087687 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00066654 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00409314 + Step Taken. Stepsize is 0.169707 + + Maximum Tolerance Cnvgd? + Gradient 0.029654 0.000300 NO + Displacement 0.132319 0.001200 NO + Energy change 0.006469 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.185463 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9371826090 -0.1175465487 -0.1358640142 + 2 C 0.5788003257 0.5147854245 0.2326017116 + 3 C -0.5787942751 -0.5147643855 0.2326125020 + 4 C -1.9371767674 0.1175599556 -0.1358655765 + 5 H 2.7135407258 0.6409320327 -0.1769659027 + 6 H 1.8661413068 -0.5885021511 -1.1109237102 + 7 H 2.2426374880 -0.8725608130 0.5838057026 + 8 H 0.3842136404 1.2355771569 -0.5607308236 + 9 H 0.5963817191 1.0689560949 1.1678449158 + 10 H -0.5963752397 -1.0689158715 1.1678670834 + 11 H -0.3842078961 -1.2355723863 -0.5607053393 + 12 H -2.2426324435 0.8725873805 0.5837899907 + 13 H -2.7135343949 -0.6409198754 -0.1769537374 + 14 H -1.8661353274 0.5884975157 -1.1109339786 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.26697083 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542988 + C ( 3) 2.573654 1.549193 + C ( 4) 3.881486 2.573654 1.542988 + H ( 5) 1.086145 2.177332 3.513240 4.680254 + H ( 6) 1.085167 2.163227 2.790741 3.989297 1.761213 + H ( 7) 1.086864 2.194636 2.865629 4.355355 1.758176 1.759132 + H ( 8) 2.103133 1.089395 2.149529 2.611384 2.434470 2.413729 + H ( 9) 2.214767 1.087242 2.182629 3.003953 2.544422 3.090670 + H ( 10) 3.003953 2.182629 1.087242 2.214767 3.960770 3.389347 + H ( 11) 2.611384 2.149529 1.089395 2.103133 3.642056 2.405309 + H ( 12) 4.355355 2.865631 2.194636 1.086864 5.019568 4.678553 + H ( 13) 4.680254 3.513240 2.177332 1.086145 5.576405 4.674235 + H ( 14) 3.989297 2.790740 2.163227 1.085167 4.674236 3.913466 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.034460 + H ( 9) 2.611656 1.749500 + H ( 10) 2.905112 3.043073 2.448094 + H ( 11) 2.888252 2.587866 3.043073 1.749500 + H ( 12) 4.812815 2.888254 2.905113 2.611655 3.034460 + H ( 13) 5.019567 3.642056 3.960771 2.544423 2.434469 1.758176 + H ( 14) 4.678552 2.405308 3.389346 3.090670 2.413730 1.759132 + H ( 13) + H ( 14) 1.761213 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3376474996 1.82e-01 + 2 -155.4370994833 1.09e-02 + 3 -155.4603270231 2.83e-03 + 4 -155.4618154544 3.26e-04 + 5 -155.4618343831 1.85e-05 + 6 -155.4618344527 3.36e-06 + 7 -155.4618344546 3.92e-07 + 8 -155.4618344547 6.62e-08 + 9 -155.4618344547 7.32e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 1.00s + SCF energy in the final basis set = -155.4618344547 + Total energy in the final basis set = -155.4618344547 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0373 -11.0320 -11.0320 -1.0266 -0.9421 -0.8277 -0.7583 + -0.6093 -0.5541 -0.5473 -0.5342 -0.4840 -0.4735 -0.4332 -0.4257 + -0.4139 + -- Virtual -- + 0.5931 0.6187 0.6430 0.6816 0.6912 0.7337 0.7522 0.7575 + 0.7689 0.7700 0.7940 0.8050 0.8449 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176833 + 2 C -0.095983 + 3 C -0.095983 + 4 C -0.176833 + 5 H 0.057377 + 6 H 0.057446 + 7 H 0.055077 + 8 H 0.049931 + 9 H 0.052984 + 10 H 0.052984 + 11 H 0.049931 + 12 H 0.055077 + 13 H 0.057377 + 14 H 0.057446 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0429 + Tot 0.0429 + Quadrupole Moments (Debye-Ang) + XX -27.3246 XY 0.1609 YY -26.7997 + XZ -0.0000 YZ 0.0000 ZZ -26.4471 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5256 XYZ -0.2168 + YYZ -0.6049 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.3954 + Hexadecapole Moments (Debye-Ang^3) + XXXX -413.4857 XXXY 3.6419 XXYY -79.2356 + XYYY -0.8315 YYYY -77.3729 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0850 XYZZ -1.5432 YYZZ -20.2806 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -54.2209 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0018515 0.0038718 -0.0038718 0.0018515 0.0002008 -0.0004663 + 2 0.0017314 -0.0030649 0.0030653 -0.0017316 -0.0001713 -0.0000616 + 3 -0.0116162 0.0166300 0.0166300 -0.0116162 0.0001717 0.0003285 + 7 8 9 10 11 12 + 1 0.0005688 0.0039501 -0.0051787 0.0051787 -0.0039501 -0.0005688 + 2 -0.0000261 -0.0028788 0.0027280 -0.0027280 0.0028787 0.0000261 + 3 0.0001046 -0.0038439 -0.0017747 -0.0017747 -0.0038439 0.0001046 + 13 14 + 1 -0.0002008 0.0004663 + 2 0.0001713 0.0000616 + 3 0.0001717 0.0003285 + Max gradient component = 1.663E-02 + RMS gradient = 4.972E-03 + Gradient time: CPU 1.23 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9371826090 -0.1175465487 -0.1358640142 + 2 C 0.5788003257 0.5147854245 0.2326017116 + 3 C -0.5787942751 -0.5147643855 0.2326125020 + 4 C -1.9371767674 0.1175599556 -0.1358655765 + 5 H 2.7135407258 0.6409320327 -0.1769659027 + 6 H 1.8661413068 -0.5885021511 -1.1109237102 + 7 H 2.2426374880 -0.8725608130 0.5838057026 + 8 H 0.3842136404 1.2355771569 -0.5607308236 + 9 H 0.5963817191 1.0689560949 1.1678449158 + 10 H -0.5963752397 -1.0689158715 1.1678670834 + 11 H -0.3842078961 -1.2355723863 -0.5607053393 + 12 H -2.2426324435 0.8725873805 0.5837899907 + 13 H -2.7135343949 -0.6409198754 -0.1769537374 + 14 H -1.8661353274 0.5884975157 -1.1109339786 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461834455 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.002 -150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.910301 0.034799 0.045000 0.045047 0.068490 0.078381 + 0.078437 0.083227 0.083287 0.083459 0.084190 0.103200 + 0.103355 0.124732 0.131895 0.159978 0.160000 0.210736 + 0.219560 0.219599 0.279728 0.284119 0.291571 0.349809 + 0.349903 0.350066 0.351294 0.352585 0.352741 0.352746 + 0.352784 0.352958 0.357335 1.116261 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000032 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00262604 + Step Taken. Stepsize is 0.257180 + + Maximum Tolerance Cnvgd? + Gradient 0.008398 0.000300 NO + Displacement 0.186581 0.001200 NO + Energy change -0.002425 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.223634 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9395103634 -0.1150414547 -0.1433999785 + 2 C 0.5812050129 0.5127472123 0.2234937731 + 3 C -0.5811989662 -0.5127263592 0.2235044654 + 4 C -1.9395045239 0.1150547113 -0.1434015066 + 5 H 2.7149915669 0.6450925102 -0.1642152761 + 6 H 1.8855904711 -0.5718717048 -1.1269947042 + 7 H 2.2301788070 -0.8802378160 0.5705501674 + 8 H 0.3588345103 1.2627020703 -0.5339037485 + 9 H 0.6437835598 1.0378321221 1.1742377028 + 10 H -0.6437770857 -1.0377918579 1.1742591426 + 11 H -0.3588287441 -1.2626966669 -0.5338778404 + 12 H -2.2301736658 0.8802642387 0.5705342430 + 13 H -2.7149852808 -0.6450800899 -0.1642028674 + 14 H -1.8855845543 0.5718666140 -1.1270047493 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23097751 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540689 + C ( 3) 2.578129 1.550090 + C ( 4) 3.885833 2.578129 1.540689 + H ( 5) 1.086098 2.172758 3.515074 4.684625 + H ( 6) 1.085845 2.168326 2.812898 4.008825 1.759503 + H ( 7) 1.086158 2.186314 2.856458 4.345871 1.761124 1.759400 + H ( 8) 2.132887 1.088821 2.146969 2.598451 2.463653 2.459350 + H ( 9) 2.178117 1.087908 2.192877 3.043200 2.497119 3.070652 + H ( 10) 3.043200 2.192876 1.087908 2.178117 3.988100 3.451167 + H ( 11) 2.598451 2.146969 1.088821 2.132887 3.636575 2.422074 + H ( 12) 4.345872 2.856459 2.186314 1.086158 5.004980 4.682928 + H ( 13) 4.684624 3.515074 2.172758 1.086098 5.581146 4.700811 + H ( 14) 4.008824 2.812897 2.168326 1.085845 4.700811 3.940799 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.051875 + H ( 9) 2.561265 1.746285 + H ( 10) 2.940903 3.035675 2.442545 + H ( 11) 2.840598 2.625391 3.035675 1.746285 + H ( 12) 4.795218 2.840599 2.940904 2.561265 3.051875 + H ( 13) 5.004978 3.636575 3.988100 2.497120 2.463652 1.761124 + H ( 14) 4.682927 2.422073 3.451166 3.070652 2.459351 1.759400 + H ( 13) + H ( 14) 1.759503 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3413933914 1.82e-01 + 2 -155.4387506896 1.09e-02 + 3 -155.4619637295 2.83e-03 + 4 -155.4634486076 3.29e-04 + 5 -155.4634678615 1.84e-05 + 6 -155.4634679296 3.38e-06 + 7 -155.4634679316 3.54e-07 + 8 -155.4634679316 5.62e-08 + 9 -155.4634679316 6.74e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.22s wall 0.00s + SCF energy in the final basis set = -155.4634679316 + Total energy in the final basis set = -155.4634679316 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0319 -11.0319 -1.0265 -0.9429 -0.8275 -0.7585 + -0.6081 -0.5546 -0.5510 -0.5323 -0.4840 -0.4722 -0.4316 -0.4273 + -0.4159 + -- Virtual -- + 0.5947 0.6167 0.6478 0.6828 0.6886 0.7324 0.7495 0.7514 + 0.7697 0.7790 0.7946 0.8091 0.8428 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177260 + 2 C -0.095816 + 3 C -0.095816 + 4 C -0.177260 + 5 H 0.057521 + 6 H 0.056579 + 7 H 0.056096 + 8 H 0.050738 + 9 H 0.052142 + 10 H 0.052142 + 11 H 0.050738 + 12 H 0.056096 + 13 H 0.057521 + 14 H 0.056579 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0184 + Tot 0.0184 + Quadrupole Moments (Debye-Ang) + XX -27.2888 XY 0.1618 YY -26.7736 + XZ -0.0000 YZ 0.0000 ZZ -26.4876 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2404 XYZ -0.1370 + YYZ -0.5224 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9675 + Hexadecapole Moments (Debye-Ang^3) + XXXX -414.9523 XXXY 3.4431 XXYY -79.3349 + XYYY -1.1702 YYYY -77.0527 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0001 + XXZZ -78.1740 XYZZ -1.6017 YYZZ -20.4034 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -54.0922 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007709 0.0037032 -0.0037032 0.0007709 -0.0001705 -0.0004028 + 2 0.0013987 -0.0046057 0.0046058 -0.0013988 0.0002043 0.0001305 + 3 -0.0040356 0.0075077 0.0075076 -0.0040356 -0.0003715 -0.0001348 + 7 8 9 10 11 12 + 1 0.0001259 -0.0002854 0.0000819 -0.0000819 0.0002854 -0.0001259 + 2 -0.0000282 -0.0015039 0.0023104 -0.0023104 0.0015039 0.0000282 + 3 -0.0002579 -0.0013905 -0.0013173 -0.0013173 -0.0013905 -0.0002579 + 13 14 + 1 0.0001705 0.0004028 + 2 -0.0002043 -0.0001305 + 3 -0.0003715 -0.0001348 + Max gradient component = 7.508E-03 + RMS gradient = 2.410E-03 + Gradient time: CPU 1.37 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9395103634 -0.1150414547 -0.1433999785 + 2 C 0.5812050129 0.5127472123 0.2234937731 + 3 C -0.5811989662 -0.5127263592 0.2235044654 + 4 C -1.9395045239 0.1150547113 -0.1434015066 + 5 H 2.7149915669 0.6450925102 -0.1642152761 + 6 H 1.8855904711 -0.5718717048 -1.1269947042 + 7 H 2.2301788070 -0.8802378160 0.5705501674 + 8 H 0.3588345103 1.2627020703 -0.5339037485 + 9 H 0.6437835598 1.0378321221 1.1742377028 + 10 H -0.6437770857 -1.0377918579 1.1742591426 + 11 H -0.3588287441 -1.2626966669 -0.5338778404 + 12 H -2.2301736658 0.8802642387 0.5705342430 + 13 H -2.7149852808 -0.6450800899 -0.1642028674 + 14 H -1.8855845543 0.5718666140 -1.1270047493 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463467932 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.002 -150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 36 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.878708 0.022040 0.045000 0.045039 0.068490 0.078437 + 0.078715 0.083227 0.083293 0.083459 0.084179 0.103355 + 0.103797 0.131895 0.146531 0.159990 0.160000 0.160000 + 0.160568 0.214529 0.219560 0.227040 0.280511 0.284119 + 0.291719 0.349809 0.349904 0.350066 0.351312 0.352585 + 0.352744 0.352746 0.352784 0.352958 0.357311 1.172273 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001003 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00067946 + Step Taken. Stepsize is 0.158813 + + Maximum Tolerance Cnvgd? + Gradient 0.005076 0.000300 NO + Displacement 0.090208 0.001200 NO + Energy change -0.001633 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.161126 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9390793569 -0.1124595413 -0.1505239160 + 2 C 0.5791543046 0.5149415986 0.2172233953 + 3 C -0.5791482657 -0.5149209022 0.2172340897 + 4 C -1.9390735143 0.1124726738 -0.1505254030 + 5 H 2.7192753861 0.6430508923 -0.1477654943 + 6 H 1.8964644076 -0.5527234496 -1.1419892429 + 7 H 2.2178315119 -0.8910302012 0.5540226787 + 8 H 0.3526319617 1.2885749390 -0.5148297565 + 9 H 0.6488853713 1.0095806037 1.1836303083 + 10 H -0.6488789131 -1.0095402541 1.1836510922 + 11 H -0.3526261905 -1.2885691242 -0.5148034200 + 12 H -2.2178262627 0.8910564352 0.5540064770 + 13 H -2.7192691628 -0.6430381029 -0.1477529888 + 14 H -1.8964585205 0.5527179623 -1.1419989963 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.19191360 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542163 + C ( 3) 2.576566 1.549930 + C ( 4) 3.884670 2.576566 1.542163 + H ( 5) 1.086052 2.174798 3.514786 4.688468 + H ( 6) 1.085657 2.173171 2.824460 4.017068 1.759368 + H ( 7) 1.086398 2.185281 2.842179 4.333966 1.759931 1.759029 + H ( 8) 2.147657 1.088909 2.157946 2.601509 2.480411 2.483370 + H ( 9) 2.168765 1.087875 2.183138 3.046688 2.488669 3.066880 + H ( 10) 3.046688 2.183138 1.087875 2.168765 3.980979 3.477939 + H ( 11) 2.601509 2.157946 1.088909 2.147657 3.647253 2.448109 + H ( 12) 4.333967 2.842180 2.185281 1.086398 4.992891 4.678492 + H ( 13) 4.688468 3.514786 2.174798 1.086052 5.588541 4.722463 + H ( 14) 4.017068 2.824459 2.173171 1.085657 4.722463 3.950730 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061388 + H ( 9) 2.543682 1.746531 + H ( 10) 2.937432 3.028068 2.400217 + H ( 11) 2.812060 2.671902 3.028068 1.746531 + H ( 12) 4.780261 2.812061 2.937433 2.543682 3.061388 + H ( 13) 4.992890 3.647253 3.980979 2.488670 2.480410 1.759931 + H ( 14) 4.678491 2.448108 3.477938 3.066880 2.483371 1.759029 + H ( 13) + H ( 14) 1.759368 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3368382783 1.82e-01 + 2 -155.4392031932 1.09e-02 + 3 -155.4624028559 2.83e-03 + 4 -155.4638880456 3.31e-04 + 5 -155.4639074314 1.84e-05 + 6 -155.4639074992 3.39e-06 + 7 -155.4639075012 3.48e-07 + 8 -155.4639075012 5.44e-08 + 9 -155.4639075012 6.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4639075012 + Total energy in the final basis set = -155.4639075012 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0376 -11.0318 -11.0318 -1.0261 -0.9424 -0.8278 -0.7585 + -0.6072 -0.5543 -0.5522 -0.5313 -0.4839 -0.4724 -0.4306 -0.4290 + -0.4152 + -- Virtual -- + 0.5972 0.6156 0.6461 0.6823 0.6882 0.7301 0.7475 0.7513 + 0.7700 0.7821 0.7942 0.8097 0.8420 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177312 + 2 C -0.095683 + 3 C -0.095683 + 4 C -0.177312 + 5 H 0.057337 + 6 H 0.056421 + 7 H 0.056209 + 8 H 0.051125 + 9 H 0.051903 + 10 H 0.051903 + 11 H 0.051125 + 12 H 0.056209 + 13 H 0.057337 + 14 H 0.056421 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -27.2818 XY 0.1370 YY -26.7647 + XZ -0.0000 YZ 0.0000 ZZ -26.4951 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0885 XYZ -0.1103 + YYZ -0.4615 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.6161 + Hexadecapole Moments (Debye-Ang^3) + XXXX -414.6779 XXXY 3.2406 XXYY -79.3661 + XYYY -1.4265 YYYY -77.0320 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0001 + XXZZ -78.1650 XYZZ -1.6580 YYZZ -20.5717 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -54.0447 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001681 0.0011217 -0.0011217 0.0001681 -0.0001101 -0.0001195 + 2 0.0003327 -0.0026849 0.0026850 -0.0003327 0.0000186 0.0001211 + 3 -0.0028216 0.0041324 0.0041323 -0.0028216 -0.0001712 0.0001361 + 7 8 9 10 11 12 + 1 0.0004892 -0.0009225 0.0005979 -0.0005979 0.0009224 -0.0004892 + 2 -0.0001851 -0.0001065 0.0009994 -0.0009994 0.0001065 0.0001851 + 3 -0.0001449 -0.0003510 -0.0007798 -0.0007798 -0.0003510 -0.0001449 + 13 14 + 1 0.0001101 0.0001195 + 2 -0.0000186 -0.0001211 + 3 -0.0001713 0.0001361 + Max gradient component = 4.132E-03 + RMS gradient = 1.327E-03 + Gradient time: CPU 1.36 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9390793569 -0.1124595413 -0.1505239160 + 2 C 0.5791543046 0.5149415986 0.2172233953 + 3 C -0.5791482657 -0.5149209022 0.2172340897 + 4 C -1.9390735143 0.1124726738 -0.1505254030 + 5 H 2.7192753861 0.6430508923 -0.1477654943 + 6 H 1.8964644076 -0.5527234496 -1.1419892429 + 7 H 2.2178315119 -0.8910302012 0.5540226787 + 8 H 0.3526319617 1.2885749390 -0.5148297565 + 9 H 0.6488853713 1.0095806037 1.1836303083 + 10 H -0.6488789131 -1.0095402541 1.1836510922 + 11 H -0.3526261905 -1.2885691242 -0.5148034200 + 12 H -2.2178262627 0.8910564352 0.5540064770 + 13 H -2.7192691628 -0.6430381029 -0.1477529888 + 14 H -1.8964585205 0.5527179623 -1.1419989963 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463907501 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.000 -150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.848278 0.017120 0.045000 0.045080 0.068490 0.078437 + 0.078613 0.083227 0.083369 0.083459 0.084073 0.103355 + 0.103845 0.131895 0.136649 0.159989 0.160000 0.160000 + 0.160000 0.161480 0.206815 0.219560 0.221270 0.281765 + 0.284119 0.296784 0.349809 0.350044 0.350066 0.351253 + 0.352585 0.352746 0.352783 0.352803 0.352958 0.358699 + 1.219086 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000618 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00017944 + Step Taken. Stepsize is 0.079145 + + Maximum Tolerance Cnvgd? + Gradient 0.004117 0.000300 NO + Displacement 0.039369 0.001200 NO + Energy change -0.000440 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.096419 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9374719875 -0.1093354076 -0.1543708138 + 2 C 0.5784359927 0.5167533251 0.2133358346 + 3 C -0.5784299661 -0.5167327385 0.2133465274 + 4 C -1.9374661385 0.1093484797 -0.1543722492 + 5 H 2.7216091585 0.6421002807 -0.1365459381 + 6 H 1.8999536239 -0.5392360696 -1.1508212846 + 7 H 2.2049917495 -0.8959964886 0.5452098652 + 8 H 0.3559782348 1.3021326923 -0.5064416889 + 9 H 0.6467610046 0.9928201387 1.1894020166 + 10 H -0.6467545704 -0.9927797670 1.1894223877 + 11 H -0.3559724768 -1.3021266930 -0.5064151632 + 12 H -2.2049863873 0.8960226711 0.5451935015 + 13 H -2.7216029887 -0.6420872095 -0.1365333309 + 14 H -1.8999477531 0.5392303157 -1.1508308408 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23169483 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540836 + C ( 3) 2.575063 1.551268 + C ( 4) 3.881104 2.575063 1.540836 + H ( 5) 1.086206 2.175160 3.515050 4.689470 + H ( 6) 1.085880 2.173119 2.829107 4.017383 1.760519 + H ( 7) 1.086193 2.179836 2.828676 4.319733 1.759951 1.759786 + H ( 8) 2.148795 1.088296 2.167830 2.608941 2.483682 2.487916 + H ( 9) 2.164811 1.088124 2.175437 3.043761 2.487195 3.065018 + H ( 10) 3.043761 2.175437 1.088124 2.164811 3.972014 3.488290 + H ( 11) 2.608941 2.167830 1.088296 2.148795 3.659007 2.467076 + H ( 12) 4.319733 2.828677 2.179836 1.086193 4.980019 4.667651 + H ( 13) 4.689469 3.515050 2.175160 1.086206 5.592647 4.732668 + H ( 14) 4.017382 2.829106 2.173119 1.085880 4.732668 3.949980 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058855 + H ( 9) 2.531935 1.748175 + H ( 10) 2.925207 3.024575 2.369766 + H ( 11) 2.798106 2.699822 3.024575 1.748175 + H ( 12) 4.760172 2.798107 2.925207 2.531934 3.058855 + H ( 13) 4.980018 3.659007 3.972015 2.487195 2.483681 1.759951 + H ( 14) 4.667650 2.467075 3.488289 3.065018 2.487916 1.759786 + H ( 13) + H ( 14) 1.760519 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3389374471 1.82e-01 + 2 -155.4393267955 1.09e-02 + 3 -155.4624927584 2.82e-03 + 4 -155.4639756493 3.29e-04 + 5 -155.4639948603 1.82e-05 + 6 -155.4639949274 3.33e-06 + 7 -155.4639949293 3.44e-07 + 8 -155.4639949293 5.31e-08 + 9 -155.4639949293 6.45e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.28s wall 1.00s + SCF energy in the final basis set = -155.4639949293 + Total energy in the final basis set = -155.4639949293 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0318 -11.0318 -1.0262 -0.9427 -0.8274 -0.7584 + -0.6072 -0.5545 -0.5532 -0.5311 -0.4834 -0.4727 -0.4304 -0.4297 + -0.4146 + -- Virtual -- + 0.5984 0.6160 0.6448 0.6829 0.6889 0.7289 0.7468 0.7505 + 0.7706 0.7844 0.7945 0.8094 0.8421 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177253 + 2 C -0.095701 + 3 C -0.095701 + 4 C -0.177253 + 5 H 0.057291 + 6 H 0.056411 + 7 H 0.056214 + 8 H 0.051297 + 9 H 0.051741 + 10 H 0.051741 + 11 H 0.051297 + 12 H 0.056214 + 13 H 0.057291 + 14 H 0.056411 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0091 + Tot 0.0091 + Quadrupole Moments (Debye-Ang) + XX -27.2974 XY 0.1432 YY -26.7693 + XZ -0.0000 YZ 0.0000 ZZ -26.4850 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0171 XYZ -0.1070 + YYZ -0.4269 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4142 + Hexadecapole Moments (Debye-Ang^3) + XXXX -414.0635 XXXY 3.0757 XXYY -79.3092 + XYYY -1.7381 YYYY -76.9873 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0001 + XXZZ -78.0707 XYZZ -1.7518 YYZZ -20.6656 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -54.0226 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006501 0.0012117 -0.0012117 0.0006501 0.0000614 -0.0002238 + 2 0.0006885 -0.0012210 0.0012211 -0.0006885 0.0000747 0.0000419 + 3 -0.0024506 0.0023176 0.0023176 -0.0024506 -0.0000290 -0.0000568 + 7 8 9 10 11 12 + 1 0.0000003 -0.0000427 0.0003501 -0.0003501 0.0000427 -0.0000003 + 2 0.0000886 0.0000486 0.0000398 -0.0000398 -0.0000486 -0.0000886 + 3 0.0000769 0.0001527 -0.0000109 -0.0000108 0.0001527 0.0000769 + 13 14 + 1 -0.0000614 0.0002238 + 2 -0.0000747 -0.0000419 + 3 -0.0000290 -0.0000568 + Max gradient component = 2.451E-03 + RMS gradient = 8.581E-04 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9374719875 -0.1093354076 -0.1543708138 + 2 C 0.5784359927 0.5167533251 0.2133358346 + 3 C -0.5784299661 -0.5167327385 0.2133465274 + 4 C -1.9374661385 0.1093484797 -0.1543722492 + 5 H 2.7216091585 0.6421002807 -0.1365459381 + 6 H 1.8999536239 -0.5392360696 -1.1508212846 + 7 H 2.2049917495 -0.8959964886 0.5452098652 + 8 H 0.3559782348 1.3021326923 -0.5064416889 + 9 H 0.6467610046 0.9928201387 1.1894020166 + 10 H -0.6467545704 -0.9927797670 1.1894223877 + 11 H -0.3559724768 -1.3021266930 -0.5064151632 + 12 H -2.2049863873 0.8960226711 0.5451935015 + 13 H -2.7216029887 -0.6420872095 -0.1365333309 + 14 H -1.8999477531 0.5392303157 -1.1508308408 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463994929 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.000 -150.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018411 0.045098 0.077921 0.083320 0.084029 0.103511 + 0.129065 0.159994 0.164986 0.198384 0.220764 0.282724 + 0.308757 0.350127 0.351409 0.352779 0.353048 0.362231 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000820 + Step Taken. Stepsize is 0.007968 + + Maximum Tolerance Cnvgd? + Gradient 0.001019 0.000300 NO + Displacement 0.005589 0.001200 NO + Energy change -0.000087 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.011442 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9377305428 -0.1096699606 -0.1545480421 + 2 C 0.5779574512 0.5168315123 0.2134503872 + 3 C -0.5779514419 -0.5168109350 0.2134610633 + 4 C -1.9377247112 0.1096830323 -0.1545494904 + 5 H 2.7218240529 0.6415865867 -0.1355170204 + 6 H 1.9020993988 -0.5392213462 -1.1511419276 + 7 H 2.2050549401 -0.8970851982 0.5443002569 + 8 H 0.3557084069 1.3020635499 -0.5066738868 + 9 H 0.6437328098 0.9923396864 1.1898982951 + 10 H -0.6437263434 -0.9922993383 1.1899186332 + 11 H -0.3557026062 -1.3020575370 -0.5066473969 + 12 H -2.2050495600 0.8971113963 0.5442838454 + 13 H -2.7218179241 -0.6415734616 -0.1355043833 + 14 H -1.9020935451 0.5392155423 -1.1511515099 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.21724570 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541723 + C ( 3) 2.574850 1.550659 + C ( 4) 3.881658 2.574850 1.541723 + H ( 5) 1.086071 2.175662 3.514568 4.689848 + H ( 6) 1.085810 2.175020 2.830777 4.019766 1.760043 + H ( 7) 1.086220 2.180841 2.828284 4.320254 1.759748 1.759083 + H ( 8) 2.149367 1.088376 2.167630 2.608754 2.484450 2.489376 + H ( 9) 2.167116 1.088065 2.173356 3.041471 2.489622 3.067513 + H ( 10) 3.041471 2.173356 1.088065 2.167116 3.969042 3.488133 + H ( 11) 2.608754 2.167630 1.088376 2.149367 3.658779 2.468798 + H ( 12) 4.320255 2.828284 2.180841 1.086220 4.980111 4.669710 + H ( 13) 4.689848 3.514568 2.175662 1.086071 5.592829 4.735252 + H ( 14) 4.019766 2.830776 2.175020 1.085810 4.735252 3.954100 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059556 + H ( 9) 2.534650 1.748498 + H ( 10) 2.922575 3.023474 2.365659 + H ( 11) 2.797494 2.699547 3.023474 1.748498 + H ( 12) 4.761109 2.797495 2.922575 2.534649 3.059556 + H ( 13) 4.980110 3.658778 3.969042 2.489622 2.484449 1.759748 + H ( 14) 4.669709 2.468797 3.488132 3.067513 2.489377 1.759083 + H ( 13) + H ( 14) 1.760043 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3375375148 1.82e-01 + 2 -155.4393275767 1.09e-02 + 3 -155.4624953549 2.82e-03 + 4 -155.4639788112 3.29e-04 + 5 -155.4639980122 1.83e-05 + 6 -155.4639980794 3.33e-06 + 7 -155.4639980813 3.46e-07 + 8 -155.4639980813 5.37e-08 + 9 -155.4639980813 6.50e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 0.00s + SCF energy in the final basis set = -155.4639980813 + Total energy in the final basis set = -155.4639980813 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0318 -11.0318 -1.0262 -0.9425 -0.8277 -0.7584 + -0.6071 -0.5544 -0.5530 -0.5309 -0.4835 -0.4729 -0.4305 -0.4297 + -0.4144 + -- Virtual -- + 0.5986 0.6162 0.6442 0.6825 0.6889 0.7289 0.7470 0.7509 + 0.7706 0.7840 0.7943 0.8092 0.8422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177301 + 2 C -0.095669 + 3 C -0.095669 + 4 C -0.177301 + 5 H 0.057281 + 6 H 0.056457 + 7 H 0.056167 + 8 H 0.051282 + 9 H 0.051783 + 10 H 0.051783 + 11 H 0.051282 + 12 H 0.056167 + 13 H 0.057281 + 14 H 0.056457 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0090 + Tot 0.0090 + Quadrupole Moments (Debye-Ang) + XX -27.2964 XY 0.1345 YY -26.7698 + XZ -0.0000 YZ 0.0000 ZZ -26.4831 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0367 XYZ -0.1047 + YYZ -0.4271 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4113 + Hexadecapole Moments (Debye-Ang^3) + XXXX -414.1065 XXXY 3.0972 XXYY -79.3246 + XYYY -1.6887 YYYY -76.9998 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0001 + XXZZ -78.0838 XYZZ -1.7384 YYZZ -20.6690 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -54.0266 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003819 0.0006765 -0.0006765 0.0003818 -0.0000407 0.0000662 + 2 0.0004491 -0.0010335 0.0010335 -0.0004492 -0.0000229 -0.0000604 + 3 -0.0029386 0.0028580 0.0028580 -0.0029386 -0.0000526 0.0000430 + 7 8 9 10 11 12 + 1 0.0000560 -0.0000681 -0.0000642 0.0000642 0.0000681 -0.0000560 + 2 0.0000214 0.0000651 -0.0000610 0.0000610 -0.0000651 -0.0000214 + 3 -0.0000094 0.0000649 0.0000347 0.0000347 0.0000649 -0.0000094 + 13 14 + 1 0.0000408 -0.0000662 + 2 0.0000229 0.0000604 + 3 -0.0000526 0.0000430 + Max gradient component = 2.939E-03 + RMS gradient = 9.441E-04 + Gradient time: CPU 1.31 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9377305428 -0.1096699606 -0.1545480421 + 2 C 0.5779574512 0.5168315123 0.2134503872 + 3 C -0.5779514419 -0.5168109350 0.2134610633 + 4 C -1.9377247112 0.1096830323 -0.1545494904 + 5 H 2.7218240529 0.6415865867 -0.1355170204 + 6 H 1.9020993988 -0.5392213462 -1.1511419276 + 7 H 2.2050549401 -0.8970851982 0.5443002569 + 8 H 0.3557084069 1.3020635499 -0.5066738868 + 9 H 0.6437328098 0.9923396864 1.1898982951 + 10 H -0.6437263434 -0.9922993383 1.1899186332 + 11 H -0.3557026062 -1.3020575370 -0.5066473969 + 12 H -2.2050495600 0.8971113963 0.5442838454 + 13 H -2.7218179241 -0.6415734616 -0.1355043833 + 14 H -1.9020935451 0.5392155423 -1.1511515099 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463998081 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.000 -150.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018007 0.040378 0.077069 0.083210 0.084063 0.109639 + 0.124088 0.159997 0.172577 0.200321 0.220790 0.285935 + 0.347153 0.350412 0.351478 0.352784 0.356655 0.416380 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000124 + Step Taken. Stepsize is 0.003997 + + Maximum Tolerance Cnvgd? + Gradient 0.000479 0.000300 NO + Displacement 0.002721 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003717 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9375903625 -0.1094953493 -0.1543970521 + 2 C 0.5780804702 0.5169047191 0.2135284706 + 3 C -0.5780744644 -0.5168841444 0.2135391351 + 4 C -1.9375845291 0.1095084260 -0.1543985002 + 5 H 2.7218469304 0.6416405830 -0.1351385880 + 6 H 1.9015820467 -0.5386779479 -1.1511429474 + 7 H 2.2046428674 -0.8971632592 0.5443019433 + 8 H 0.3562980139 1.3017942121 -0.5071165871 + 9 H 0.6438632255 0.9928774009 1.1897328502 + 10 H -0.6438567645 -0.9928370811 1.1897531748 + 11 H -0.3562922140 -1.3017881956 -0.5070901321 + 12 H -2.2046374568 0.8971894891 0.5442855051 + 13 H -2.7218408115 -0.6416274373 -0.1351259119 + 14 H -1.9015762058 0.5386721140 -1.1511525369 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.22202729 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541432 + C ( 3) 2.574862 1.550940 + C ( 4) 3.881358 2.574862 1.541432 + H ( 5) 1.086110 2.175514 3.514717 4.689759 + H ( 6) 1.085816 2.174451 2.830464 4.019060 1.760185 + H ( 7) 1.086240 2.180529 2.827991 4.319678 1.759846 1.759230 + H ( 8) 2.148636 1.088379 2.167945 2.609186 2.483947 2.487973 + H ( 9) 2.166943 1.088050 2.173814 3.041530 2.489311 3.067119 + H ( 10) 3.041530 2.173814 1.088050 2.166943 3.969234 3.487881 + H ( 11) 2.609186 2.167945 1.088379 2.148636 3.659263 2.468833 + H ( 12) 4.319679 2.827991 2.180529 1.086240 4.979676 4.668751 + H ( 13) 4.689759 3.514717 2.175514 1.086110 5.592898 4.734863 + H ( 14) 4.019060 2.830464 2.174451 1.085816 4.734863 3.952809 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058966 + H ( 9) 2.534732 1.748548 + H ( 10) 2.922278 3.024072 2.366703 + H ( 11) 2.797773 2.699338 3.024072 1.748548 + H ( 12) 4.760405 2.797774 2.922279 2.534732 3.058966 + H ( 13) 4.979675 3.659263 3.969234 2.489311 2.483946 1.759846 + H ( 14) 4.668750 2.468832 3.487880 3.067119 2.487974 1.759230 + H ( 13) + H ( 14) 1.760185 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3378848770 1.82e-01 + 2 -155.4393295919 1.09e-02 + 3 -155.4624963258 2.82e-03 + 4 -155.4639796195 3.29e-04 + 5 -155.4639988122 1.82e-05 + 6 -155.4639988793 3.32e-06 + 7 -155.4639988812 3.46e-07 + 8 -155.4639988812 5.36e-08 + 9 -155.4639988812 6.50e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 1.00s + SCF energy in the final basis set = -155.4639988812 + Total energy in the final basis set = -155.4639988812 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0318 -11.0317 -1.0262 -0.9425 -0.8276 -0.7584 + -0.6072 -0.5544 -0.5530 -0.5310 -0.4834 -0.4729 -0.4305 -0.4297 + -0.4145 + -- Virtual -- + 0.5985 0.6163 0.6443 0.6826 0.6890 0.7289 0.7470 0.7507 + 0.7706 0.7840 0.7944 0.8091 0.8422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177285 + 2 C -0.095671 + 3 C -0.095671 + 4 C -0.177285 + 5 H 0.057281 + 6 H 0.056458 + 7 H 0.056158 + 8 H 0.051270 + 9 H 0.051789 + 10 H 0.051789 + 11 H 0.051270 + 12 H 0.056158 + 13 H 0.057281 + 14 H 0.056458 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0087 + Tot 0.0087 + Quadrupole Moments (Debye-Ang) + XX -27.2981 XY 0.1376 YY -26.7701 + XZ -0.0000 YZ 0.0000 ZZ -26.4825 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0360 XYZ -0.1053 + YYZ -0.4272 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4188 + Hexadecapole Moments (Debye-Ang^3) + XXXX -414.0710 XXXY 3.0859 XXYY -79.3171 + XYYY -1.7112 YYYY -77.0037 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0001 + XXZZ -78.0776 XYZZ -1.7440 YYZZ -20.6678 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -54.0253 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005152 0.0009170 -0.0009170 0.0005152 -0.0000130 0.0000024 + 2 0.0005782 -0.0010146 0.0010147 -0.0005782 0.0000063 -0.0000412 + 3 -0.0029381 0.0028904 0.0028904 -0.0029381 -0.0000426 0.0000273 + 7 8 9 10 11 12 + 1 0.0000247 0.0000249 -0.0000269 0.0000269 -0.0000249 -0.0000247 + 2 0.0000191 0.0000493 -0.0000430 0.0000430 -0.0000493 -0.0000191 + 3 0.0000282 0.0000231 0.0000116 0.0000116 0.0000231 0.0000282 + 13 14 + 1 0.0000130 -0.0000024 + 2 -0.0000063 0.0000412 + 3 -0.0000426 0.0000273 + Max gradient component = 2.938E-03 + RMS gradient = 9.629E-04 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9375903625 -0.1094953493 -0.1543970521 + 2 C 0.5780804702 0.5169047191 0.2135284706 + 3 C -0.5780744644 -0.5168841444 0.2135391351 + 4 C -1.9375845291 0.1095084260 -0.1543985002 + 5 H 2.7218469304 0.6416405830 -0.1351385880 + 6 H 1.9015820467 -0.5386779479 -1.1511429474 + 7 H 2.2046428674 -0.8971632592 0.5443019433 + 8 H 0.3562980139 1.3017942121 -0.5071165871 + 9 H 0.6438632255 0.9928774009 1.1897328502 + 10 H -0.6438567645 -0.9928370811 1.1897531748 + 11 H -0.3562922140 -1.3017881956 -0.5070901321 + 12 H -2.2046374568 0.8971894891 0.5442855051 + 13 H -2.7218408115 -0.6416274373 -0.1351259119 + 14 H -1.9015762058 0.5386721140 -1.1511525369 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463998881 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.000 -150.000 + Hessian updated using BFGS update + + 20 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017063 0.026320 0.077171 0.083296 0.084050 0.103355 + 0.110038 0.126763 0.159996 0.160000 0.172051 0.197519 + 0.220751 0.287130 0.349727 0.350912 0.351447 0.352808 + 0.359449 0.464675 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000062 + Step Taken. Stepsize is 0.005031 + + Maximum Tolerance Cnvgd? + Gradient 0.000083 0.000300 YES + Displacement 0.003404 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541432 + C ( 3) 2.574862 1.550940 + C ( 4) 3.881358 2.574862 1.541432 + H ( 5) 1.086110 2.175514 3.514717 4.689759 + H ( 6) 1.085816 2.174451 2.830464 4.019060 1.760185 + H ( 7) 1.086240 2.180529 2.827991 4.319678 1.759846 1.759230 + H ( 8) 2.148636 1.088379 2.167945 2.609186 2.483947 2.487973 + H ( 9) 2.166943 1.088050 2.173814 3.041530 2.489311 3.067119 + H ( 10) 3.041530 2.173814 1.088050 2.166943 3.969234 3.487881 + H ( 11) 2.609186 2.167945 1.088379 2.148636 3.659263 2.468833 + H ( 12) 4.319679 2.827991 2.180529 1.086240 4.979676 4.668751 + H ( 13) 4.689759 3.514717 2.175514 1.086110 5.592898 4.734863 + H ( 14) 4.019060 2.830464 2.174451 1.085816 4.734863 3.952809 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058966 + H ( 9) 2.534732 1.748548 + H ( 10) 2.922278 3.024072 2.366703 + H ( 11) 2.797773 2.699338 3.024072 1.748548 + H ( 12) 4.760405 2.797774 2.922279 2.534732 3.058966 + H ( 13) 4.979675 3.659263 3.969234 2.489311 2.483946 1.759846 + H ( 14) 4.668750 2.468832 3.487880 3.067119 2.487974 1.759230 + H ( 13) + H ( 14) 1.760185 + + Final energy is -155.463998881232 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9375903625 -0.1094953493 -0.1543970521 + 2 C 0.5780804702 0.5169047191 0.2135284706 + 3 C -0.5780744644 -0.5168841444 0.2135391351 + 4 C -1.9375845291 0.1095084260 -0.1543985002 + 5 H 2.7218469304 0.6416405830 -0.1351385880 + 6 H 1.9015820467 -0.5386779479 -1.1511429474 + 7 H 2.2046428674 -0.8971632592 0.5443019433 + 8 H 0.3562980139 1.3017942121 -0.5071165871 + 9 H 0.6438632255 0.9928774009 1.1897328502 + 10 H -0.6438567645 -0.9928370811 1.1897531748 + 11 H -0.3562922140 -1.3017881956 -0.5070901321 + 12 H -2.2046374568 0.8971894891 0.5442855051 + 13 H -2.7218408115 -0.6416274373 -0.1351259119 + 14 H -1.9015762058 0.5386721140 -1.1511525369 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088050 +H 1 1.088379 2 106.912533 +C 1 1.541432 2 109.791706 3 117.325108 0 +H 4 1.085816 1 110.517116 2 -176.772248 0 +H 4 1.086110 1 110.584149 2 -56.891521 0 +H 4 1.086240 1 110.976085 2 63.211557 0 +C 1 1.550940 2 109.673016 3 -118.272502 0 +H 8 1.088050 1 109.673020 2 -35.337428 0 +H 8 1.088379 1 109.195426 2 -152.183969 0 +C 8 1.541432 1 112.743371 2 87.331277 0 +H 11 1.085816 8 110.517116 1 60.625604 0 +H 11 1.086110 8 110.584149 1 -179.493669 0 +H 11 1.086240 8 110.976085 1 -59.390591 0 +$end + +PES scan, value: -150.0000 energy: -155.4639988812 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541432 + C ( 3) 2.574862 1.550940 + C ( 4) 3.881358 2.574862 1.541432 + H ( 5) 1.086110 2.175514 3.514717 4.689759 + H ( 6) 1.085816 2.174451 2.830464 4.019060 1.760185 + H ( 7) 1.086240 2.180529 2.827991 4.319678 1.759846 1.759230 + H ( 8) 2.148636 1.088379 2.167945 2.609186 2.483947 2.487973 + H ( 9) 2.166943 1.088050 2.173814 3.041530 2.489311 3.067119 + H ( 10) 3.041530 2.173814 1.088050 2.166943 3.969234 3.487881 + H ( 11) 2.609186 2.167945 1.088379 2.148636 3.659263 2.468833 + H ( 12) 4.319679 2.827991 2.180529 1.086240 4.979676 4.668751 + H ( 13) 4.689759 3.514717 2.175514 1.086110 5.592898 4.734863 + H ( 14) 4.019060 2.830464 2.174451 1.085816 4.734863 3.952809 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058966 + H ( 9) 2.534732 1.748548 + H ( 10) 2.922278 3.024072 2.366703 + H ( 11) 2.797773 2.699338 3.024072 1.748548 + H ( 12) 4.760405 2.797774 2.922279 2.534732 3.058966 + H ( 13) 4.979675 3.659263 3.969234 2.489311 2.483946 1.759846 + H ( 14) 4.668750 2.468832 3.487880 3.067119 2.487974 1.759230 + H ( 13) + H ( 14) 1.760185 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3378848737 1.82e-01 + 2 -155.4393295886 1.09e-02 + 3 -155.4624963225 2.82e-03 + 4 -155.4639796162 3.29e-04 + 5 -155.4639988089 1.82e-05 + 6 -155.4639988760 3.32e-06 + 7 -155.4639988779 3.46e-07 + 8 -155.4639988779 5.36e-08 + 9 -155.4639988779 6.50e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4639988779 + Total energy in the final basis set = -155.4639988779 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0318 -11.0317 -1.0262 -0.9425 -0.8276 -0.7584 + -0.6072 -0.5544 -0.5530 -0.5310 -0.4834 -0.4729 -0.4305 -0.4297 + -0.4145 + -- Virtual -- + 0.5985 0.6163 0.6443 0.6826 0.6890 0.7289 0.7470 0.7507 + 0.7706 0.7840 0.7944 0.8091 0.8422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177285 + 2 C -0.095671 + 3 C -0.095671 + 4 C -0.177285 + 5 H 0.057281 + 6 H 0.056458 + 7 H 0.056158 + 8 H 0.051270 + 9 H 0.051789 + 10 H 0.051789 + 11 H 0.051270 + 12 H 0.056158 + 13 H 0.057281 + 14 H 0.056458 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0087 + Tot 0.0087 + Quadrupole Moments (Debye-Ang) + XX -27.2981 XY 0.1376 YY -26.7701 + XZ -0.0000 YZ 0.0000 ZZ -26.4825 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0360 XYZ -0.1053 + YYZ -0.4272 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4188 + Hexadecapole Moments (Debye-Ang^3) + XXXX -414.0710 XXXY 3.0859 XXYY -79.3171 + XYYY -1.7112 YYYY -77.0037 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0001 + XXZZ -78.0776 XYZZ -1.7440 YYZZ -20.6678 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -54.0253 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005152 0.0009170 -0.0009170 0.0005152 -0.0000130 0.0000024 + 2 0.0005782 -0.0010146 0.0010147 -0.0005782 0.0000063 -0.0000412 + 3 -0.0029381 0.0028904 0.0028904 -0.0029381 -0.0000426 0.0000273 + 7 8 9 10 11 12 + 1 0.0000247 0.0000249 -0.0000269 0.0000269 -0.0000249 -0.0000247 + 2 0.0000191 0.0000493 -0.0000430 0.0000430 -0.0000493 -0.0000191 + 3 0.0000282 0.0000231 0.0000116 0.0000116 0.0000231 0.0000282 + 13 14 + 1 0.0000130 -0.0000024 + 2 -0.0000063 0.0000412 + 3 -0.0000426 0.0000273 + Max gradient component = 2.938E-03 + RMS gradient = 9.629E-04 + Gradient time: CPU 1.32 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9375903625 -0.1094953493 -0.1543970521 + 2 C 0.5780804702 0.5169047191 0.2135284706 + 3 C -0.5780744644 -0.5168841444 0.2135391351 + 4 C -1.9375845291 0.1095084260 -0.1543985002 + 5 H 2.7218469304 0.6416405830 -0.1351385880 + 6 H 1.9015820467 -0.5386779479 -1.1511429474 + 7 H 2.2046428674 -0.8971632592 0.5443019433 + 8 H 0.3562980139 1.3017942121 -0.5071165871 + 9 H 0.6438632255 0.9928774009 1.1897328502 + 10 H -0.6438567645 -0.9928370811 1.1897531748 + 11 H -0.3562922140 -1.3017881956 -0.5070901321 + 12 H -2.2046374568 0.8971894891 0.5442855051 + 13 H -2.7218408115 -0.6416274373 -0.1351259119 + 14 H -1.9015762058 0.5386721140 -1.1511525369 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463998878 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.000 -135.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053671 0.068296 0.078360 + 0.078385 0.083184 0.083184 0.083515 0.083515 0.103638 + 0.103642 0.120999 0.132113 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219544 0.219544 0.275714 + 0.283924 0.283924 0.350007 0.350007 0.350390 0.350390 + 0.352508 0.352508 0.352661 0.352661 0.353007 0.353007 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03666157 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.02984494 + Step Taken. Stepsize is 0.253308 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253303 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.867471 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8959717546 -0.0999480859 -0.2095380889 + 2 C 0.5860471886 0.5078407237 0.3294977262 + 3 C -0.5860411271 -0.5078178153 0.3295082059 + 4 C -1.8959659264 0.0999600565 -0.2095393607 + 5 H 2.6838259162 0.6474018378 -0.2296826479 + 6 H 1.7548635375 -0.4733003285 -1.2193499024 + 7 H 2.2270087822 -0.9255362897 0.4139243522 + 8 H 0.3773943984 1.2949506839 -0.3926132620 + 9 H 0.6529601339 0.9799201111 1.3075297239 + 10 H -0.6529536629 -0.9798774348 1.3075497728 + 11 H -0.3773885884 -1.2949423646 -0.3925869528 + 12 H -2.2270034593 0.9255599701 0.4139073059 + 13 H -2.6838196995 -0.6473906592 -0.2296697761 + 14 H -1.7548577770 0.4732931241 -1.2193582726 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.51529246 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541385 + C ( 3) 2.572415 1.550920 + C ( 4) 3.797204 2.572415 1.541385 + H ( 5) 1.086118 2.175508 3.512728 4.612439 + H ( 6) 1.085828 2.174327 2.807132 3.831044 1.760223 + H ( 7) 1.086226 2.180471 2.845148 4.294097 1.759843 1.759268 + H ( 8) 2.070105 1.088358 2.167866 2.574818 2.401144 2.389064 + H ( 9) 2.238903 1.088064 2.169105 3.094003 2.568658 3.116274 + H ( 10) 3.094003 2.169104 1.088064 2.238903 4.018111 3.526957 + H ( 11) 2.574818 2.167866 1.088358 2.070105 3.629087 2.430048 + H ( 12) 4.294098 2.845148 2.180471 1.086226 4.960627 4.525440 + H ( 13) 4.612438 3.512728 2.175508 1.086118 5.521604 4.551009 + H ( 14) 3.831044 2.807131 2.174327 1.085828 4.551009 3.635132 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.000356 + H ( 9) 2.628103 1.750905 + H ( 10) 3.015908 3.021095 2.355041 + H ( 11) 2.751328 2.697637 3.021095 1.750905 + H ( 12) 4.823358 2.751329 3.015909 2.628102 3.000356 + H ( 13) 4.960626 3.629087 4.018112 2.568659 2.401143 1.759843 + H ( 14) 4.525439 2.430047 3.526956 3.116274 2.389064 1.759268 + H ( 13) + H ( 14) 1.760223 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3421641509 1.82e-01 + 2 -155.4323474926 1.09e-02 + 3 -155.4555272457 2.82e-03 + 4 -155.4570171159 3.25e-04 + 5 -155.4570358203 1.89e-05 + 6 -155.4570358944 3.47e-06 + 7 -155.4570358966 4.91e-07 + 8 -155.4570358966 8.31e-08 + 9 -155.4570358966 8.06e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 0.00s + SCF energy in the final basis set = -155.4570358966 + Total energy in the final basis set = -155.4570358966 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0366 -11.0363 -11.0320 -11.0320 -1.0267 -0.9422 -0.8281 -0.7577 + -0.6076 -0.5543 -0.5538 -0.5287 -0.4818 -0.4806 -0.4333 -0.4234 + -0.4085 + -- Virtual -- + 0.5901 0.6202 0.6302 0.6827 0.6985 0.7273 0.7523 0.7533 + 0.7733 0.7743 0.7917 0.8075 0.8555 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.175585 + 2 C -0.097517 + 3 C -0.097517 + 4 C -0.175585 + 5 H 0.056965 + 6 H 0.058101 + 7 H 0.054147 + 8 H 0.049906 + 9 H 0.053984 + 10 H 0.053984 + 11 H 0.049906 + 12 H 0.054147 + 13 H 0.056965 + 14 H 0.058101 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0437 + Tot 0.0437 + Quadrupole Moments (Debye-Ang) + XX -27.3927 XY 0.2041 YY -26.8259 + XZ -0.0000 YZ 0.0000 ZZ -26.3636 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7949 XYZ -0.2383 + YYZ -0.8217 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.8345 + Hexadecapole Moments (Debye-Ang^3) + XXXX -399.7495 XXXY 1.5839 XXYY -76.6005 + XYYY -2.9986 YYYY -76.0029 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.4005 XYZZ -1.7096 YYZZ -21.8071 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -60.4450 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0068255 0.0064425 -0.0064425 0.0068254 -0.0001899 0.0020869 + 2 0.0051347 -0.0060777 0.0060782 -0.0051350 0.0000198 -0.0010324 + 3 -0.0184845 0.0235161 0.0235160 -0.0184844 -0.0000292 -0.0006381 + 7 8 9 10 11 12 + 1 -0.0020793 0.0094272 -0.0102530 0.0102530 -0.0094272 0.0020793 + 2 0.0008943 -0.0042115 0.0032335 -0.0032335 0.0042114 -0.0008943 + 3 0.0011099 -0.0059469 0.0004727 0.0004728 -0.0059470 0.0011099 + 13 14 + 1 0.0001899 -0.0020869 + 2 -0.0000198 0.0010324 + 3 -0.0000292 -0.0006381 + Max gradient component = 2.352E-02 + RMS gradient = 7.916E-03 + Gradient time: CPU 1.43 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8959717546 -0.0999480859 -0.2095380889 + 2 C 0.5860471886 0.5078407237 0.3294977262 + 3 C -0.5860411271 -0.5078178153 0.3295082059 + 4 C -1.8959659264 0.0999600565 -0.2095393607 + 5 H 2.6838259162 0.6474018378 -0.2296826479 + 6 H 1.7548635375 -0.4733003285 -1.2193499024 + 7 H 2.2270087822 -0.9255362897 0.4139243522 + 8 H 0.3773943984 1.2949506839 -0.3926132620 + 9 H 0.6529601339 0.9799201111 1.3075297239 + 10 H -0.6529536629 -0.9798774348 1.3075497728 + 11 H -0.3773885884 -1.2949423646 -0.3925869528 + 12 H -2.2270034593 0.9255599701 0.4139073059 + 13 H -2.6838196995 -0.6473906592 -0.2296697761 + 14 H -1.7548577770 0.4732931241 -1.2193582726 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457035897 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.487 -135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.930036 0.044999 0.045000 0.061524 0.068296 0.078385 + 0.078645 0.083184 0.083254 0.083515 0.083889 0.103641 + 0.103642 0.132113 0.146731 0.160000 0.182449 0.219544 + 0.220574 0.276492 0.283924 0.284799 0.350007 0.350099 + 0.350390 0.350825 0.352508 0.352614 0.352661 0.352671 + 0.353007 0.353201 1.085562 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00063558 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00411562 + Step Taken. Stepsize is 0.169663 + + Maximum Tolerance Cnvgd? + Gradient 0.028828 0.000300 NO + Displacement 0.130397 0.001200 NO + Energy change 0.006963 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.181736 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9006239536 -0.1007576712 -0.2112674680 + 2 C 0.5898683322 0.5056255137 0.3327460096 + 3 C -0.5898622603 -0.5056025487 0.3327564338 + 4 C -1.9006181194 0.1007696111 -0.2112687564 + 5 H 2.6868949389 0.6482719416 -0.2367249717 + 6 H 1.7401819601 -0.4638236854 -1.2212544710 + 7 H 2.2476540480 -0.9320747101 0.3968110616 + 8 H 0.3488979940 1.3021068717 -0.3700728435 + 9 H 0.6973086533 0.9701060323 1.3095306422 + 10 H -0.6973022004 -0.9700633551 1.3095504807 + 11 H -0.3488921906 -1.3020980864 -0.3700464413 + 12 H -2.2476486885 0.9320980968 0.3967938476 + 13 H -2.6868887258 -0.6482608860 -0.2367120128 + 14 H -1.7401762246 0.4638164052 -1.2212626872 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.33669347 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543286 + C ( 3) 2.581159 1.553817 + C ( 4) 3.806580 2.581159 1.543286 + H ( 5) 1.086239 2.177651 3.520351 4.620139 + H ( 6) 1.085188 2.162862 2.801036 3.820244 1.761341 + H ( 7) 1.086866 2.195299 2.870101 4.317950 1.758350 1.759239 + H ( 8) 2.097880 1.089222 2.154775 2.555142 2.431360 2.403891 + H ( 9) 2.215298 1.086919 2.188290 3.133337 2.540263 3.090083 + H ( 10) 3.133337 2.188290 1.086919 2.215298 4.057434 3.550011 + H ( 11) 2.555142 2.154775 1.089222 2.097880 3.610778 2.406551 + H ( 12) 4.317950 2.870102 2.195299 1.086866 4.983134 4.524320 + H ( 13) 4.620139 3.520351 2.177651 1.086239 5.527979 4.538975 + H ( 14) 3.820243 2.801035 2.162862 1.085188 4.538975 3.601862 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.030669 + H ( 9) 2.618190 1.747193 + H ( 10) 3.083392 3.013043 2.389393 + H ( 11) 2.732589 2.696070 3.013043 1.747193 + H ( 12) 4.866507 2.732590 3.083392 2.618190 3.030669 + H ( 13) 4.983133 3.610778 4.057434 2.540264 2.431359 1.758350 + H ( 14) 4.524319 2.406551 3.550011 3.090083 2.403892 1.759239 + H ( 13) + H ( 14) 1.761341 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3321846063 1.82e-01 + 2 -155.4347843520 1.09e-02 + 3 -155.4580036553 2.83e-03 + 4 -155.4594968852 3.27e-04 + 5 -155.4595159082 1.87e-05 + 6 -155.4595159794 3.43e-06 + 7 -155.4595159815 4.25e-07 + 8 -155.4595159815 7.10e-08 + 9 -155.4595159815 7.76e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4595159815 + Total energy in the final basis set = -155.4595159815 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0371 -11.0368 -11.0321 -11.0321 -1.0257 -0.9419 -0.8282 -0.7581 + -0.6069 -0.5541 -0.5530 -0.5295 -0.4817 -0.4772 -0.4327 -0.4238 + -0.4131 + -- Virtual -- + 0.5887 0.6203 0.6375 0.6805 0.6930 0.7269 0.7502 0.7527 + 0.7713 0.7741 0.7905 0.8117 0.8538 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176129 + 2 C -0.097048 + 3 C -0.097048 + 4 C -0.176129 + 5 H 0.057192 + 6 H 0.057282 + 7 H 0.055021 + 8 H 0.050310 + 9 H 0.053372 + 10 H 0.053372 + 11 H 0.050310 + 12 H 0.055021 + 13 H 0.057192 + 14 H 0.057282 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0402 + Tot 0.0402 + Quadrupole Moments (Debye-Ang) + XX -27.2976 XY 0.1685 YY -26.7980 + XZ -0.0000 YZ 0.0000 ZZ -26.4608 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5614 XYZ -0.2131 + YYZ -0.8378 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.8840 + Hexadecapole Moments (Debye-Ang^3) + XXXX -400.9198 XXXY 1.3596 XXYY -76.7506 + XYYY -3.0818 YYYY -75.7717 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.9099 XYZZ -1.5486 YYZZ -21.9291 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -60.6622 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0028650 0.0062735 -0.0062735 0.0028650 0.0002478 -0.0003945 + 2 0.0030605 -0.0059033 0.0059036 -0.0030608 -0.0002110 -0.0000529 + 3 -0.0116636 0.0170640 0.0170638 -0.0116635 0.0001748 0.0003391 + 7 8 9 10 11 12 + 1 0.0005221 0.0036525 -0.0054659 0.0054659 -0.0036525 -0.0005221 + 2 -0.0000550 -0.0028881 0.0031929 -0.0031929 0.0028880 0.0000549 + 3 0.0000420 -0.0047707 -0.0011855 -0.0011854 -0.0047707 0.0000420 + 13 14 + 1 -0.0002478 0.0003945 + 2 0.0002110 0.0000529 + 3 0.0001748 0.0003391 + Max gradient component = 1.706E-02 + RMS gradient = 5.370E-03 + Gradient time: CPU 1.23 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9006239536 -0.1007576712 -0.2112674680 + 2 C 0.5898683322 0.5056255137 0.3327460096 + 3 C -0.5898622603 -0.5056025487 0.3327564338 + 4 C -1.9006181194 0.1007696111 -0.2112687564 + 5 H 2.6868949389 0.6482719416 -0.2367249717 + 6 H 1.7401819601 -0.4638236854 -1.2212544710 + 7 H 2.2476540480 -0.9320747101 0.3968110616 + 8 H 0.3488979940 1.3021068717 -0.3700728435 + 9 H 0.6973086533 0.9701060323 1.3095306422 + 10 H -0.6973022004 -0.9700633551 1.3095504807 + 11 H -0.3488921906 -1.3020980864 -0.3700464413 + 12 H -2.2476486885 0.9320980968 0.3967938476 + 13 H -2.6868887258 -0.6482608860 -0.2367120128 + 14 H -1.7401762246 0.4638164052 -1.2212626872 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459515982 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.002 -135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.910448 0.033375 0.045000 0.045017 0.068296 0.078323 + 0.078385 0.083184 0.083286 0.083515 0.084206 0.103509 + 0.103642 0.126796 0.132113 0.159974 0.160000 0.209887 + 0.219544 0.221550 0.276541 0.283924 0.293291 0.350007 + 0.350127 0.350390 0.351600 0.352508 0.352655 0.352661 + 0.352779 0.353007 0.357905 1.117531 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000037 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00301067 + Step Taken. Stepsize is 0.280527 + + Maximum Tolerance Cnvgd? + Gradient 0.008650 0.000300 NO + Displacement 0.197236 0.001200 NO + Energy change -0.002480 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.242170 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9027060946 -0.0968099484 -0.2191008830 + 2 C 0.5916334000 0.5043075386 0.3226427962 + 3 C -0.5916273301 -0.5042847911 0.3226531607 + 4 C -1.9027002647 0.0968217432 -0.2191021021 + 5 H 2.6893182968 0.6521617007 -0.2225749264 + 6 H 1.7593972428 -0.4434959279 -1.2381322662 + 7 H 2.2343421262 -0.9383908792 0.3821915206 + 8 H 0.3254027985 1.3301410230 -0.3349368101 + 9 H 0.7466799512 0.9341373128 1.3096784962 + 10 H -0.7466735031 -0.9340947069 1.3096975682 + 11 H -0.3253969725 -1.3301315027 -0.3349099349 + 12 H -2.2343366909 0.9384140719 0.3821741298 + 13 H -2.6893121346 -0.6521503209 -0.2225617840 + 14 H -1.7593915434 0.4434882162 -1.2381401415 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.30474735 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540695 + C ( 3) 2.584808 1.554788 + C ( 4) 3.810329 2.584808 1.540695 + H ( 5) 1.086153 2.172419 3.521256 4.625478 + H ( 6) 1.085888 2.167492 2.822599 3.839443 1.759709 + H ( 7) 1.086183 2.187102 2.859737 4.306778 1.761421 1.759529 + H ( 8) 2.130139 1.088711 2.153715 2.549301 2.461783 2.453139 + H ( 9) 2.176331 1.087673 2.198714 3.171353 2.490212 3.068356 + H ( 10) 3.171353 2.198714 1.087673 2.176331 4.082904 3.607286 + H ( 11) 2.549301 2.153715 1.088711 2.130139 3.609794 2.438914 + H ( 12) 4.306779 2.859738 2.187102 1.086183 4.968907 4.526033 + H ( 13) 4.625478 3.521256 2.172419 1.086153 5.534519 4.567925 + H ( 14) 3.839443 2.822598 2.167492 1.085888 4.567925 3.628859 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.050338 + H ( 9) 2.565099 1.743288 + H ( 10) 3.121977 2.996821 2.391735 + H ( 11) 2.686998 2.738721 2.996821 1.743288 + H ( 12) 4.846802 2.686999 3.121977 2.565099 3.050338 + H ( 13) 4.968906 3.609794 4.082905 2.490212 2.461783 1.761421 + H ( 14) 4.526033 2.438913 3.607286 3.068356 2.453139 1.759529 + H ( 13) + H ( 14) 1.759709 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3361775332 1.82e-01 + 2 -155.4367168901 1.09e-02 + 3 -155.4599153119 2.83e-03 + 4 -155.4614040470 3.31e-04 + 5 -155.4614235259 1.85e-05 + 6 -155.4614235950 3.43e-06 + 7 -155.4614235970 3.76e-07 + 8 -155.4614235970 5.87e-08 + 9 -155.4614235970 7.09e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4614235970 + Total energy in the final basis set = -155.4614235970 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0370 -11.0320 -11.0320 -1.0256 -0.9428 -0.8279 -0.7583 + -0.6051 -0.5582 -0.5534 -0.5279 -0.4822 -0.4752 -0.4297 -0.4264 + -0.4157 + -- Virtual -- + 0.5923 0.6161 0.6425 0.6814 0.6898 0.7240 0.7463 0.7515 + 0.7720 0.7824 0.7921 0.8166 0.8496 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176692 + 2 C -0.096763 + 3 C -0.096763 + 4 C -0.176692 + 5 H 0.057337 + 6 H 0.056436 + 7 H 0.056062 + 8 H 0.051104 + 9 H 0.052517 + 10 H 0.052517 + 11 H 0.051104 + 12 H 0.056062 + 13 H 0.057337 + 14 H 0.056436 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0147 + Tot 0.0147 + Quadrupole Moments (Debye-Ang) + XX -27.2456 XY 0.1541 YY -26.7562 + XZ -0.0000 YZ 0.0000 ZZ -26.5296 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2348 XYZ -0.1463 + YYZ -0.7312 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.4826 + Hexadecapole Moments (Debye-Ang^3) + XXXX -402.3297 XXXY 1.0824 XXYY -76.8607 + XYYY -3.5679 YYYY -75.3727 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.9500 XYZZ -1.6371 YYZZ -22.1326 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -60.4909 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010412 0.0051592 -0.0051592 0.0010412 -0.0002298 -0.0004948 + 2 0.0017228 -0.0064622 0.0064624 -0.0017229 0.0002662 0.0002401 + 3 -0.0034619 0.0071241 0.0071240 -0.0034619 -0.0002574 -0.0000897 + 7 8 9 10 11 12 + 1 0.0001638 -0.0004534 0.0000023 -0.0000023 0.0004534 -0.0001638 + 2 -0.0000964 -0.0014139 0.0028124 -0.0028124 0.0014139 0.0000964 + 3 -0.0003438 -0.0016834 -0.0012878 -0.0012878 -0.0016835 -0.0003438 + 13 14 + 1 0.0002298 0.0004948 + 2 -0.0002662 -0.0002401 + 3 -0.0002574 -0.0000897 + Max gradient component = 7.124E-03 + RMS gradient = 2.676E-03 + Gradient time: CPU 1.74 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9027060946 -0.0968099484 -0.2191008830 + 2 C 0.5916334000 0.5043075386 0.3226427962 + 3 C -0.5916273301 -0.5042847911 0.3226531607 + 4 C -1.9027002647 0.0968217432 -0.2191021021 + 5 H 2.6893182968 0.6521617007 -0.2225749264 + 6 H 1.7593972428 -0.4434959279 -1.2381322662 + 7 H 2.2343421262 -0.9383908792 0.3821915206 + 8 H 0.3254027985 1.3301410230 -0.3349368101 + 9 H 0.7466799512 0.9341373128 1.3096784962 + 10 H -0.7466735031 -0.9340947069 1.3096975682 + 11 H -0.3253969725 -1.3301315027 -0.3349099349 + 12 H -2.2343366909 0.9384140719 0.3821741298 + 13 H -2.6893121346 -0.6521503209 -0.2225617840 + 14 H -1.7593915434 0.4434882162 -1.2381401415 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461423597 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.002 -135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.874753 0.020911 0.045000 0.045008 0.068296 0.078385 + 0.078765 0.083184 0.083293 0.083515 0.084225 0.103642 + 0.104224 0.132113 0.145939 0.159994 0.160000 0.160798 + 0.213183 0.219544 0.230761 0.277834 0.283924 0.293352 + 0.350007 0.350128 0.350390 0.351633 0.352508 0.352656 + 0.352661 0.352780 0.353007 0.357816 1.181549 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001317 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00085830 + Step Taken. Stepsize is 0.183348 + + Maximum Tolerance Cnvgd? + Gradient 0.005842 0.000300 NO + Displacement 0.100841 0.001200 NO + Energy change -0.001908 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.177157 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9023195128 -0.0922359059 -0.2270803643 + 2 C 0.5889291280 0.5072301629 0.3160775872 + 3 C -0.5889230741 -0.5072075747 0.3160879843 + 4 C -1.9023136795 0.0922475573 -0.2270815001 + 5 H 2.6955848946 0.6494005444 -0.2074332941 + 6 H 1.7712721220 -0.4216448576 -1.2532840694 + 7 H 2.2205686800 -0.9459168650 0.3646047324 + 8 H 0.3188204537 1.3562273414 -0.3096574067 + 9 H 0.7537171032 0.9008022496 1.3165406953 + 10 H -0.7537106699 -0.9007595776 1.3165590558 + 11 H -0.3188146300 -1.3562173126 -0.3096300677 + 12 H -2.2205631499 0.9459398043 0.3645871452 + 13 H -2.6955787866 -0.6493888081 -0.2074201138 + 14 H -1.7712664338 0.4216367711 -1.2532915605 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.25120620 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542522 + C ( 3) 2.583316 1.554484 + C ( 4) 3.809103 2.583316 1.542522 + H ( 5) 1.086131 2.175379 3.521336 4.631574 + H ( 6) 1.085715 2.173394 2.835625 3.848689 1.759345 + H ( 7) 1.086345 2.185461 2.843952 4.292556 1.760087 1.759060 + H ( 8) 2.147635 1.088714 2.165166 2.556932 2.481746 2.482111 + H ( 9) 2.165220 1.087649 2.187711 3.176638 2.481240 3.064031 + H ( 10) 3.176638 2.187711 1.087649 2.165220 4.077155 3.634444 + H ( 11) 2.556932 2.165166 1.088714 2.147635 3.622092 2.476362 + H ( 12) 4.292556 2.843953 2.185461 1.086345 4.958191 4.519131 + H ( 13) 4.631574 3.521336 2.175379 1.086131 5.545403 4.593306 + H ( 14) 3.848689 2.835625 2.173394 1.085715 4.593306 3.641525 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061232 + H ( 9) 2.543267 1.743866 + H ( 10) 3.123235 2.981425 2.349035 + H ( 11) 2.659212 2.786384 2.981425 1.743866 + H ( 12) 4.827295 2.659212 3.123235 2.543267 3.061232 + H ( 13) 4.958190 3.622092 4.077155 2.481240 2.481746 1.760087 + H ( 14) 4.519130 2.476362 3.634443 3.064031 2.482112 1.759060 + H ( 13) + H ( 14) 1.759345 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3309018134 1.82e-01 + 2 -155.4372797190 1.09e-02 + 3 -155.4604600431 2.83e-03 + 4 -155.4619490138 3.33e-04 + 5 -155.4619686834 1.85e-05 + 6 -155.4619687521 3.43e-06 + 7 -155.4619687541 3.65e-07 + 8 -155.4619687541 5.57e-08 + 9 -155.4619687541 6.81e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 1.00s + SCF energy in the final basis set = -155.4619687541 + Total energy in the final basis set = -155.4619687541 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0319 -11.0319 -1.0252 -0.9422 -0.8283 -0.7582 + -0.6039 -0.5599 -0.5530 -0.5269 -0.4821 -0.4754 -0.4290 -0.4279 + -0.4151 + -- Virtual -- + 0.5957 0.6142 0.6409 0.6810 0.6889 0.7210 0.7458 0.7515 + 0.7724 0.7850 0.7917 0.8178 0.8479 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176782 + 2 C -0.096586 + 3 C -0.096586 + 4 C -0.176782 + 5 H 0.057131 + 6 H 0.056240 + 7 H 0.056207 + 8 H 0.051602 + 9 H 0.052188 + 10 H 0.052188 + 11 H 0.051602 + 12 H 0.056207 + 13 H 0.057131 + 14 H 0.056240 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0046 + Tot 0.0046 + Quadrupole Moments (Debye-Ang) + XX -27.2341 XY 0.1199 YY -26.7411 + XZ -0.0000 YZ 0.0000 ZZ -26.5447 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0774 XYZ -0.1274 + YYZ -0.6576 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.1177 + Hexadecapole Moments (Debye-Ang^3) + XXXX -402.0412 XXXY 0.7634 XXYY -76.9359 + XYYY -3.9864 YYYY -75.2531 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.9418 XYZZ -1.7541 YYZZ -22.3824 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -60.4876 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000927 0.0014563 -0.0014563 0.0000927 -0.0000757 -0.0001278 + 2 0.0003018 -0.0033905 0.0033905 -0.0003019 0.0000027 0.0002166 + 3 -0.0020023 0.0033971 0.0033971 -0.0020023 -0.0001293 0.0001569 + 7 8 9 10 11 12 + 1 0.0005001 -0.0010285 0.0005546 -0.0005546 0.0010285 -0.0005001 + 2 -0.0002297 -0.0000291 0.0012398 -0.0012398 0.0000291 0.0002297 + 3 -0.0003002 -0.0002853 -0.0008370 -0.0008370 -0.0002853 -0.0003002 + 13 14 + 1 0.0000757 0.0001278 + 2 -0.0000027 -0.0002166 + 3 -0.0001293 0.0001569 + Max gradient component = 3.397E-03 + RMS gradient = 1.262E-03 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9023195128 -0.0922359059 -0.2270803643 + 2 C 0.5889291280 0.5072301629 0.3160775872 + 3 C -0.5889230741 -0.5072075747 0.3160879843 + 4 C -1.9023136795 0.0922475573 -0.2270815001 + 5 H 2.6955848946 0.6494005444 -0.2074332941 + 6 H 1.7712721220 -0.4216448576 -1.2532840694 + 7 H 2.2205686800 -0.9459168650 0.3646047324 + 8 H 0.3188204537 1.3562273414 -0.3096574067 + 9 H 0.7537171032 0.9008022496 1.3165406953 + 10 H -0.7537106699 -0.9007595776 1.3165590558 + 11 H -0.3188146300 -1.3562173126 -0.3096300677 + 12 H -2.2205631499 0.9459398043 0.3645871452 + 13 H -2.6955787866 -0.6493888081 -0.2074201138 + 14 H -1.7712664338 0.4216367711 -1.2532915605 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461968754 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.000 -135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.840471 0.016748 0.045000 0.045005 0.068296 0.078385 + 0.078620 0.083184 0.083340 0.083515 0.084063 0.103642 + 0.104295 0.132113 0.138612 0.160000 0.160000 0.160000 + 0.160005 0.161451 0.207103 0.219544 0.222772 0.279132 + 0.283924 0.298697 0.350007 0.350239 0.350390 0.351551 + 0.352508 0.352661 0.352693 0.352779 0.353007 0.358614 + 1.234599 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000887 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00019436 + Step Taken. Stepsize is 0.081615 + + Maximum Tolerance Cnvgd? + Gradient 0.004908 0.000300 NO + Displacement 0.043034 0.001200 NO + Energy change -0.000545 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.090527 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9005303188 -0.0882170434 -0.2308527428 + 2 C 0.5880851341 0.5092956137 0.3121190521 + 3 C -0.5880790868 -0.5092731275 0.3121294698 + 4 C -1.9005244846 0.0882286310 -0.2308538060 + 5 H 2.6979167419 0.6487404876 -0.1984707353 + 6 H 1.7744940202 -0.4090574328 -1.2606748110 + 7 H 2.2078575301 -0.9477819806 0.3577211266 + 8 H 0.3222146510 1.3682511310 -0.3005411559 + 9 H 0.7527838978 0.8830361149 1.3204671034 + 10 H -0.7527774718 -0.8829934188 1.3204850734 + 11 H -0.3222088257 -1.3682409230 -0.3005136215 + 12 H -2.2078519306 0.9478048554 0.3577034575 + 13 H -2.6979106772 -0.6487285205 -0.1984575004 + 14 H -1.7744883467 0.4090491423 -1.2606820862 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.29763115 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540893 + C ( 3) 2.581723 1.555906 + C ( 4) 3.805148 2.581723 1.540893 + H ( 5) 1.086269 2.175209 3.521289 4.632589 + H ( 6) 1.085982 2.173619 2.839984 3.848842 1.760660 + H ( 7) 1.086150 2.179178 2.830482 4.277679 1.760225 1.759896 + H ( 8) 2.148776 1.088046 2.174649 2.565908 2.484366 2.487930 + H ( 9) 2.160381 1.087922 2.180180 3.174643 2.479034 3.061975 + H ( 10) 3.174643 2.180180 1.087922 2.160381 4.069487 3.643364 + H ( 11) 2.565908 2.174649 1.088046 2.148776 3.633151 2.497620 + H ( 12) 4.277680 2.830483 2.179178 1.086150 4.946245 4.507694 + H ( 13) 4.632589 3.521289 2.175209 1.086269 5.549629 4.603059 + H ( 14) 3.848842 2.839983 2.173619 1.085982 4.603059 3.642056 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058262 + H ( 9) 2.529034 1.745993 + H ( 10) 3.113916 2.975136 2.320684 + H ( 11) 2.647885 2.811347 2.975136 1.745993 + H ( 12) 4.805387 2.647886 3.113916 2.529034 3.058262 + H ( 13) 4.946244 3.633151 4.069487 2.479034 2.484366 1.760225 + H ( 14) 4.507693 2.497619 3.643364 3.061975 2.487931 1.759896 + H ( 13) + H ( 14) 1.760660 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3337451326 1.82e-01 + 2 -155.4374153511 1.09e-02 + 3 -155.4605553021 2.83e-03 + 4 -155.4620414926 3.31e-04 + 5 -155.4620609562 1.83e-05 + 6 -155.4620610238 3.36e-06 + 7 -155.4620610258 3.61e-07 + 8 -155.4620610258 5.43e-08 + 9 -155.4620610258 6.64e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4620610258 + Total energy in the final basis set = -155.4620610258 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0254 -0.9426 -0.8280 -0.7580 + -0.6037 -0.5610 -0.5534 -0.5268 -0.4814 -0.4758 -0.4299 -0.4275 + -0.4144 + -- Virtual -- + 0.5974 0.6146 0.6393 0.6817 0.6896 0.7199 0.7454 0.7505 + 0.7730 0.7870 0.7921 0.8179 0.8478 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176721 + 2 C -0.096591 + 3 C -0.096591 + 4 C -0.176721 + 5 H 0.057084 + 6 H 0.056205 + 7 H 0.056212 + 8 H 0.051821 + 9 H 0.051991 + 10 H 0.051991 + 11 H 0.051821 + 12 H 0.056212 + 13 H 0.057084 + 14 H 0.056205 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0133 + Tot 0.0133 + Quadrupole Moments (Debye-Ang) + XX -27.2531 XY 0.1257 YY -26.7424 + XZ -0.0000 YZ 0.0000 ZZ -26.5363 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0040 XYZ -0.1316 + YYZ -0.6227 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9183 + Hexadecapole Moments (Debye-Ang^3) + XXXX -401.4241 XXXY 0.5452 XXYY -76.8880 + XYYY -4.3573 YYYY -75.1720 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.8299 XYZZ -1.8861 YYZZ -22.4974 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -60.4639 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006671 0.0013130 -0.0013130 0.0006671 0.0000606 -0.0002381 + 2 0.0007220 -0.0013002 0.0013003 -0.0007220 0.0000736 0.0001250 + 3 -0.0014802 0.0014144 0.0014144 -0.0014802 0.0000335 -0.0000694 + 7 8 9 10 11 12 + 1 -0.0000411 -0.0000520 0.0003749 -0.0003749 0.0000520 0.0000411 + 2 0.0000156 0.0000155 0.0001275 -0.0001275 -0.0000155 -0.0000156 + 3 0.0000460 0.0001293 -0.0000736 -0.0000736 0.0001293 0.0000460 + 13 14 + 1 -0.0000606 0.0002381 + 2 -0.0000736 -0.0001250 + 3 0.0000334 -0.0000694 + Max gradient component = 1.480E-03 + RMS gradient = 6.490E-04 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9005303188 -0.0882170434 -0.2308527428 + 2 C 0.5880851341 0.5092956137 0.3121190521 + 3 C -0.5880790868 -0.5092731275 0.3121294698 + 4 C -1.9005244846 0.0882286310 -0.2308538060 + 5 H 2.6979167419 0.6487404876 -0.1984707353 + 6 H 1.7744940202 -0.4090574328 -1.2606748110 + 7 H 2.2078575301 -0.9477819806 0.3577211266 + 8 H 0.3222146510 1.3682511310 -0.3005411559 + 9 H 0.7527838978 0.8830361149 1.3204671034 + 10 H -0.7527774718 -0.8829934188 1.3204850734 + 11 H -0.3222088257 -1.3682409230 -0.3005136215 + 12 H -2.2078519306 0.9478048554 0.3577034575 + 13 H -2.6979106772 -0.6487285205 -0.1984575004 + 14 H -1.7744883467 0.4090491423 -1.2606820862 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462061026 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.000 -135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018105 0.044979 0.077649 0.083325 0.083880 0.104121 + 0.132468 0.160120 0.165005 0.197409 0.221458 0.280143 + 0.314533 0.350348 0.351683 0.352747 0.352962 0.362995 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000947 + Step Taken. Stepsize is 0.008185 + + Maximum Tolerance Cnvgd? + Gradient 0.001085 0.000300 NO + Displacement 0.005272 0.001200 NO + Energy change -0.000092 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.011393 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9009380405 -0.0886011552 -0.2310896715 + 2 C 0.5876262128 0.5092984420 0.3123351634 + 3 C -0.5876201648 -0.5092759562 0.3123455737 + 4 C -1.9009322044 0.0886127421 -0.2310907466 + 5 H 2.6981398568 0.6483539488 -0.1985522123 + 6 H 1.7767346698 -0.4103127278 -1.2607721119 + 7 H 2.2086629319 -0.9480169224 0.3575012517 + 8 H 0.3217988614 1.3679612759 -0.3008655116 + 9 H 0.7498162953 0.8825268875 1.3212109839 + 10 H -0.7498098655 -0.8824841922 1.3212289338 + 11 H -0.3217930528 -1.3679510743 -0.3008380037 + 12 H -2.2086573092 0.9480398124 0.3574835613 + 13 H -2.6981337978 -0.6483419676 -0.1985389637 + 14 H -1.7767290034 0.4103044164 -1.2607794232 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.27755790 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541941 + C ( 3) 2.581707 1.555216 + C ( 4) 3.805998 2.581707 1.541941 + H ( 5) 1.086136 2.175916 3.520986 4.633123 + H ( 6) 1.085896 2.175852 2.841596 3.851546 1.760135 + H ( 7) 1.086153 2.180268 2.830854 4.278997 1.759882 1.759118 + H ( 8) 2.149447 1.088109 2.174187 2.565567 2.485015 2.490084 + H ( 9) 2.162824 1.087858 2.177995 3.172760 2.482032 3.064740 + H ( 10) 3.172760 2.177995 1.087858 2.162824 4.067131 3.643227 + H ( 11) 2.565567 2.174187 1.088109 2.149447 3.632622 2.498472 + H ( 12) 4.278997 2.830854 2.180268 1.086153 4.947287 4.510790 + H ( 13) 4.633123 3.520986 2.175916 1.086136 5.549882 4.605371 + H ( 14) 3.851545 2.841595 2.175852 1.085896 4.605371 3.646987 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058996 + H ( 9) 2.531375 1.746419 + H ( 10) 3.112174 2.973893 2.316062 + H ( 11) 2.648200 2.810592 2.973893 1.746419 + H ( 12) 4.807052 2.648201 3.112174 2.531375 3.058996 + H ( 13) 4.947286 3.632622 4.067132 2.482032 2.485015 1.759882 + H ( 14) 4.510789 2.498472 3.643227 3.064740 2.490084 1.759118 + H ( 13) + H ( 14) 1.760135 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3320910877 1.82e-01 + 2 -155.4374158867 1.09e-02 + 3 -155.4605579623 2.83e-03 + 4 -155.4620448475 3.31e-04 + 5 -155.4620643016 1.84e-05 + 6 -155.4620643694 3.37e-06 + 7 -155.4620643713 3.62e-07 + 8 -155.4620643714 5.49e-08 + 9 -155.4620643714 6.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 1.00s + SCF energy in the final basis set = -155.4620643714 + Total energy in the final basis set = -155.4620643714 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0252 -0.9423 -0.8282 -0.7580 + -0.6036 -0.5608 -0.5532 -0.5265 -0.4815 -0.4761 -0.4299 -0.4277 + -0.4142 + -- Virtual -- + 0.5974 0.6148 0.6388 0.6813 0.6897 0.7196 0.7457 0.7510 + 0.7730 0.7865 0.7918 0.8177 0.8480 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176777 + 2 C -0.096563 + 3 C -0.096563 + 4 C -0.176777 + 5 H 0.057068 + 6 H 0.056254 + 7 H 0.056160 + 8 H 0.051819 + 9 H 0.052038 + 10 H 0.052038 + 11 H 0.051819 + 12 H 0.056160 + 13 H 0.057068 + 14 H 0.056254 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0133 + Tot 0.0133 + Quadrupole Moments (Debye-Ang) + XX -27.2529 XY 0.1173 YY -26.7441 + XZ -0.0000 YZ 0.0000 ZZ -26.5316 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0208 XYZ -0.1291 + YYZ -0.6258 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9120 + Hexadecapole Moments (Debye-Ang^3) + XXXX -401.5298 XXXY 0.5741 XXYY -76.9153 + XYYY -4.2973 YYYY -75.1774 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.8495 XYZZ -1.8747 YYZZ -22.4995 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -60.4799 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003997 0.0007066 -0.0007066 0.0003997 -0.0000262 0.0000951 + 2 0.0004977 -0.0011404 0.0011404 -0.0004978 -0.0000408 -0.0000048 + 3 -0.0020881 0.0020826 0.0020826 -0.0020881 0.0000043 0.0000082 + 7 8 9 10 11 12 + 1 0.0000150 -0.0001041 -0.0000580 0.0000580 0.0001041 -0.0000150 + 2 -0.0000139 0.0000097 0.0000019 -0.0000019 -0.0000097 0.0000139 + 3 -0.0000622 0.0000376 0.0000176 0.0000176 0.0000376 -0.0000622 + 13 14 + 1 0.0000262 -0.0000951 + 2 0.0000408 0.0000048 + 3 0.0000043 0.0000082 + Max gradient component = 2.088E-03 + RMS gradient = 7.217E-04 + Gradient time: CPU 1.52 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9009380405 -0.0886011552 -0.2310896715 + 2 C 0.5876262128 0.5092984420 0.3123351634 + 3 C -0.5876201648 -0.5092759562 0.3123455737 + 4 C -1.9009322044 0.0886127421 -0.2310907466 + 5 H 2.6981398568 0.6483539488 -0.1985522123 + 6 H 1.7767346698 -0.4103127278 -1.2607721119 + 7 H 2.2086629319 -0.9480169224 0.3575012517 + 8 H 0.3217988614 1.3679612759 -0.3008655116 + 9 H 0.7498162953 0.8825268875 1.3212109839 + 10 H -0.7498098655 -0.8824841922 1.3212289338 + 11 H -0.3217930528 -1.3679510743 -0.3008380037 + 12 H -2.2086573092 0.9480398124 0.3574835613 + 13 H -2.6981337978 -0.6483419676 -0.1985389637 + 14 H -1.7767290034 0.4103044164 -1.2607794232 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462064371 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.000 -135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017513 0.043989 0.076273 0.083268 0.083835 0.110060 + 0.127607 0.160070 0.171711 0.197439 0.221457 0.284922 + 0.348240 0.350705 0.351718 0.352745 0.357148 0.418327 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000124 + Step Taken. Stepsize is 0.003616 + + Maximum Tolerance Cnvgd? + Gradient 0.000476 0.000300 NO + Displacement 0.002368 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004699 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9007992883 -0.0885035427 -0.2309085385 + 2 C 0.5878039193 0.5093474886 0.3123898700 + 3 C -0.5877978711 -0.5093250039 0.3124002769 + 4 C -1.9007934521 0.0885151351 -0.2309096131 + 5 H 2.6979831249 0.6485606516 -0.1989799711 + 6 H 1.7758771911 -0.4105949036 -1.2603908512 + 7 H 2.2086958631 -0.9476280699 0.3580713398 + 8 H 0.3224587719 1.3677274653 -0.3014289028 + 9 H 0.7501328886 0.8831265045 1.3210149510 + 10 H -0.7501264595 -0.8830838229 1.3210329051 + 11 H -0.3224529628 -1.3677172726 -0.3014014104 + 12 H -2.2086902299 0.9476509825 0.3580536468 + 13 H -2.6979770717 -0.6485486703 -0.1989667044 + 14 H -1.7758715297 0.4105865878 -1.2603981746 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.28266375 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541608 + C ( 3) 2.581742 1.555549 + C ( 4) 3.805712 2.581742 1.541608 + H ( 5) 1.086179 2.175715 3.521160 4.632863 + H ( 6) 1.085902 2.175190 2.840841 3.850565 1.760308 + H ( 7) 1.086183 2.179944 2.831002 4.278831 1.759979 1.759306 + H ( 8) 2.148660 1.088117 2.174553 2.565971 2.484112 2.488868 + H ( 9) 2.162537 1.087835 2.178597 3.172899 2.481839 3.064233 + H ( 10) 3.172899 2.178597 1.087835 2.162537 4.067657 3.642484 + H ( 11) 2.565971 2.174553 1.088117 2.148660 3.633029 2.497746 + H ( 12) 4.278831 2.831002 2.179944 1.086183 4.947240 4.510097 + H ( 13) 4.632862 3.521160 2.175715 1.086179 5.549674 4.604195 + H ( 14) 3.850565 2.840841 2.175190 1.085902 4.604195 3.645443 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058382 + H ( 9) 2.531073 1.746444 + H ( 10) 3.112248 2.974722 2.317386 + H ( 11) 2.649168 2.810439 2.974722 1.746444 + H ( 12) 4.806806 2.649169 3.112249 2.531072 3.058382 + H ( 13) 4.947240 3.633029 4.067657 2.481840 2.484112 1.759979 + H ( 14) 4.510096 2.497745 3.642483 3.064233 2.488868 1.759306 + H ( 13) + H ( 14) 1.760308 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3324748267 1.82e-01 + 2 -155.4374175004 1.09e-02 + 3 -155.4605587885 2.83e-03 + 4 -155.4620455179 3.31e-04 + 5 -155.4620649643 1.83e-05 + 6 -155.4620650320 3.36e-06 + 7 -155.4620650340 3.62e-07 + 8 -155.4620650340 5.49e-08 + 9 -155.4620650340 6.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4620650340 + Total energy in the final basis set = -155.4620650340 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0253 -0.9424 -0.8281 -0.7580 + -0.6037 -0.5608 -0.5533 -0.5266 -0.4815 -0.4761 -0.4298 -0.4277 + -0.4142 + -- Virtual -- + 0.5973 0.6149 0.6388 0.6814 0.6898 0.7197 0.7456 0.7508 + 0.7729 0.7866 0.7919 0.8176 0.8480 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176757 + 2 C -0.096567 + 3 C -0.096567 + 4 C -0.176757 + 5 H 0.057069 + 6 H 0.056253 + 7 H 0.056151 + 8 H 0.051804 + 9 H 0.052045 + 10 H 0.052045 + 11 H 0.051804 + 12 H 0.056151 + 13 H 0.057069 + 14 H 0.056253 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0130 + Tot 0.0130 + Quadrupole Moments (Debye-Ang) + XX -27.2542 XY 0.1208 YY -26.7443 + XZ -0.0000 YZ 0.0000 ZZ -26.5315 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0184 XYZ -0.1306 + YYZ -0.6276 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9177 + Hexadecapole Moments (Debye-Ang^3) + XXXX -401.5005 XXXY 0.5655 XXYY -76.9075 + XYYY -4.3116 YYYY -75.1849 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.8433 XYZZ -1.8797 YYZZ -22.4952 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -60.4769 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005467 0.0009877 -0.0009877 0.0005467 0.0000047 0.0000146 + 2 0.0006434 -0.0011318 0.0011319 -0.0006434 -0.0000085 0.0000187 + 3 -0.0020540 0.0020799 0.0020799 -0.0020540 0.0000171 0.0000014 + 7 8 9 10 11 12 + 1 -0.0000068 -0.0000093 0.0000002 -0.0000002 0.0000092 0.0000068 + 2 -0.0000206 0.0000054 0.0000241 -0.0000241 -0.0000054 0.0000206 + 3 -0.0000115 -0.0000115 -0.0000216 -0.0000215 -0.0000115 -0.0000115 + 13 14 + 1 -0.0000047 -0.0000146 + 2 0.0000085 -0.0000187 + 3 0.0000171 0.0000014 + Max gradient component = 2.080E-03 + RMS gradient = 7.406E-04 + Gradient time: CPU 1.97 s wall 0.13 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9007992883 -0.0885035427 -0.2309085385 + 2 C 0.5878039193 0.5093474886 0.3123898700 + 3 C -0.5877978711 -0.5093250039 0.3124002769 + 4 C -1.9007934521 0.0885151351 -0.2309096131 + 5 H 2.6979831249 0.6485606516 -0.1989799711 + 6 H 1.7758771911 -0.4105949036 -1.2603908512 + 7 H 2.2086958631 -0.9476280699 0.3580713398 + 8 H 0.3224587719 1.3677274653 -0.3014289028 + 9 H 0.7501328886 0.8831265045 1.3210149510 + 10 H -0.7501264595 -0.8830838229 1.3210329051 + 11 H -0.3224529628 -1.3677172726 -0.3014014104 + 12 H -2.2086902299 0.9476509825 0.3580536468 + 13 H -2.6979770717 -0.6485486703 -0.1989667044 + 14 H -1.7758715297 0.4105865878 -1.2603981746 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462065034 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.000 -135.000 + Hessian updated using BFGS update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017275 0.040058 0.045000 0.075988 0.083295 0.083827 + 0.111535 0.128201 0.132113 0.160072 0.170110 0.195686 + 0.221534 0.283924 0.287563 0.349721 0.350937 0.351649 + 0.352750 0.360135 0.424108 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000010 + Step Taken. Stepsize is 0.001543 + + Maximum Tolerance Cnvgd? + Gradient 0.000040 0.000300 YES + Displacement 0.001029 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541608 + C ( 3) 2.581742 1.555549 + C ( 4) 3.805712 2.581742 1.541608 + H ( 5) 1.086179 2.175715 3.521160 4.632863 + H ( 6) 1.085902 2.175190 2.840841 3.850565 1.760308 + H ( 7) 1.086183 2.179944 2.831002 4.278831 1.759979 1.759306 + H ( 8) 2.148660 1.088117 2.174553 2.565971 2.484112 2.488868 + H ( 9) 2.162537 1.087835 2.178597 3.172899 2.481839 3.064233 + H ( 10) 3.172899 2.178597 1.087835 2.162537 4.067657 3.642484 + H ( 11) 2.565971 2.174553 1.088117 2.148660 3.633029 2.497746 + H ( 12) 4.278831 2.831002 2.179944 1.086183 4.947240 4.510097 + H ( 13) 4.632862 3.521160 2.175715 1.086179 5.549674 4.604195 + H ( 14) 3.850565 2.840841 2.175190 1.085902 4.604195 3.645443 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058382 + H ( 9) 2.531073 1.746444 + H ( 10) 3.112248 2.974722 2.317386 + H ( 11) 2.649168 2.810439 2.974722 1.746444 + H ( 12) 4.806806 2.649169 3.112249 2.531072 3.058382 + H ( 13) 4.947240 3.633029 4.067657 2.481840 2.484112 1.759979 + H ( 14) 4.510096 2.497745 3.642483 3.064233 2.488868 1.759306 + H ( 13) + H ( 14) 1.760308 + + Final energy is -155.462065034016 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9007992883 -0.0885035427 -0.2309085385 + 2 C 0.5878039193 0.5093474886 0.3123898700 + 3 C -0.5877978711 -0.5093250039 0.3124002769 + 4 C -1.9007934521 0.0885151351 -0.2309096131 + 5 H 2.6979831249 0.6485606516 -0.1989799711 + 6 H 1.7758771911 -0.4105949036 -1.2603908512 + 7 H 2.2086958631 -0.9476280699 0.3580713398 + 8 H 0.3224587719 1.3677274653 -0.3014289028 + 9 H 0.7501328886 0.8831265045 1.3210149510 + 10 H -0.7501264595 -0.8830838229 1.3210329051 + 11 H -0.3224529628 -1.3677172726 -0.3014014104 + 12 H -2.2086902299 0.9476509825 0.3580536468 + 13 H -2.6979770717 -0.6485486703 -0.1989667044 + 14 H -1.7758715297 0.4105865878 -1.2603981746 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087835 +H 1 1.088117 2 106.760425 +C 1 1.541608 2 109.446075 3 117.065301 0 +H 4 1.085902 1 110.558377 2 -176.425986 0 +H 4 1.086179 1 110.583611 2 -56.519165 0 +H 4 1.086183 1 110.920406 2 63.561060 0 +C 1 1.555549 2 109.741570 3 -118.476859 0 +H 8 1.087835 1 109.741571 2 -19.815177 0 +H 8 1.088117 1 109.409045 2 -136.641019 0 +C 8 1.541608 1 112.936662 2 102.592400 0 +H 11 1.085902 8 110.558376 1 61.001309 0 +H 11 1.086179 8 110.583612 1 -179.091869 0 +H 11 1.086183 8 110.920406 1 -59.011644 0 +$end + +PES scan, value: -135.0000 energy: -155.4620650340 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541608 + C ( 3) 2.581742 1.555549 + C ( 4) 3.805712 2.581742 1.541608 + H ( 5) 1.086179 2.175715 3.521160 4.632863 + H ( 6) 1.085902 2.175190 2.840841 3.850565 1.760308 + H ( 7) 1.086183 2.179944 2.831002 4.278831 1.759979 1.759306 + H ( 8) 2.148660 1.088117 2.174553 2.565971 2.484112 2.488868 + H ( 9) 2.162537 1.087835 2.178597 3.172899 2.481839 3.064233 + H ( 10) 3.172899 2.178597 1.087835 2.162537 4.067657 3.642484 + H ( 11) 2.565971 2.174553 1.088117 2.148660 3.633029 2.497746 + H ( 12) 4.278831 2.831002 2.179944 1.086183 4.947240 4.510097 + H ( 13) 4.632862 3.521160 2.175715 1.086179 5.549674 4.604195 + H ( 14) 3.850565 2.840841 2.175190 1.085902 4.604195 3.645443 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058382 + H ( 9) 2.531073 1.746444 + H ( 10) 3.112248 2.974722 2.317386 + H ( 11) 2.649168 2.810439 2.974722 1.746444 + H ( 12) 4.806806 2.649169 3.112249 2.531072 3.058382 + H ( 13) 4.947240 3.633029 4.067657 2.481840 2.484112 1.759979 + H ( 14) 4.510096 2.497745 3.642483 3.064233 2.488868 1.759306 + H ( 13) + H ( 14) 1.760308 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3324748253 1.82e-01 + 2 -155.4374174990 1.09e-02 + 3 -155.4605587871 2.83e-03 + 4 -155.4620455165 3.31e-04 + 5 -155.4620649629 1.83e-05 + 6 -155.4620650306 3.36e-06 + 7 -155.4620650326 3.62e-07 + 8 -155.4620650326 5.49e-08 + 9 -155.4620650326 6.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.21s wall 0.00s + SCF energy in the final basis set = -155.4620650326 + Total energy in the final basis set = -155.4620650326 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0253 -0.9424 -0.8281 -0.7580 + -0.6037 -0.5608 -0.5533 -0.5266 -0.4815 -0.4761 -0.4298 -0.4277 + -0.4142 + -- Virtual -- + 0.5973 0.6149 0.6388 0.6814 0.6898 0.7197 0.7456 0.7508 + 0.7729 0.7866 0.7919 0.8176 0.8480 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176757 + 2 C -0.096567 + 3 C -0.096567 + 4 C -0.176757 + 5 H 0.057069 + 6 H 0.056253 + 7 H 0.056151 + 8 H 0.051804 + 9 H 0.052045 + 10 H 0.052045 + 11 H 0.051804 + 12 H 0.056151 + 13 H 0.057069 + 14 H 0.056253 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0130 + Tot 0.0130 + Quadrupole Moments (Debye-Ang) + XX -27.2542 XY 0.1208 YY -26.7443 + XZ -0.0000 YZ 0.0000 ZZ -26.5315 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0184 XYZ -0.1306 + YYZ -0.6276 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9177 + Hexadecapole Moments (Debye-Ang^3) + XXXX -401.5005 XXXY 0.5655 XXYY -76.9075 + XYYY -4.3116 YYYY -75.1849 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.8433 XYZZ -1.8797 YYZZ -22.4952 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -60.4769 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005467 0.0009877 -0.0009877 0.0005467 0.0000047 0.0000146 + 2 0.0006434 -0.0011318 0.0011319 -0.0006434 -0.0000085 0.0000187 + 3 -0.0020540 0.0020799 0.0020799 -0.0020540 0.0000171 0.0000014 + 7 8 9 10 11 12 + 1 -0.0000068 -0.0000093 0.0000002 -0.0000002 0.0000092 0.0000068 + 2 -0.0000206 0.0000054 0.0000241 -0.0000241 -0.0000054 0.0000206 + 3 -0.0000115 -0.0000115 -0.0000216 -0.0000215 -0.0000115 -0.0000115 + 13 14 + 1 -0.0000047 -0.0000146 + 2 0.0000085 -0.0000187 + 3 0.0000171 0.0000014 + Max gradient component = 2.080E-03 + RMS gradient = 7.406E-04 + Gradient time: CPU 2.27 s wall 0.15 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9007992883 -0.0885035427 -0.2309085385 + 2 C 0.5878039193 0.5093474886 0.3123898700 + 3 C -0.5877978711 -0.5093250039 0.3124002769 + 4 C -1.9007934521 0.0885151351 -0.2309096131 + 5 H 2.6979831249 0.6485606516 -0.1989799711 + 6 H 1.7758771911 -0.4105949036 -1.2603908512 + 7 H 2.2086958631 -0.9476280699 0.3580713398 + 8 H 0.3224587719 1.3677274653 -0.3014289028 + 9 H 0.7501328886 0.8831265045 1.3210149510 + 10 H -0.7501264595 -0.8830838229 1.3210329051 + 11 H -0.3224529628 -1.3677172726 -0.3014014104 + 12 H -2.2086902299 0.9476509825 0.3580536468 + 13 H -2.6979770717 -0.6485486703 -0.1989667044 + 14 H -1.7758715297 0.4105865878 -1.2603981746 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462065033 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.000 -120.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053596 0.068143 0.078289 + 0.078303 0.083223 0.083223 0.083490 0.083490 0.103916 + 0.103918 0.121248 0.132304 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219524 0.219524 0.271847 + 0.283769 0.283769 0.350312 0.350312 0.350640 0.350640 + 0.352575 0.352575 0.352579 0.352579 0.352906 0.352906 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03610668 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03035503 + Step Taken. Stepsize is 0.253326 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253325 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.877312 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8456816174 -0.0748287996 -0.2831813377 + 2 C 0.5993522644 0.4956683962 0.4222573338 + 3 C -0.5993461804 -0.4956437184 0.4222674689 + 4 C -1.8456757990 0.0748393488 -0.2831821565 + 5 H 2.6491186185 0.6560898263 -0.2893101201 + 6 H 1.6154120026 -0.3364059913 -1.3116564983 + 7 H 2.2025737527 -0.9677150004 0.2219428159 + 8 H 0.3547234048 1.3589946244 -0.1931960963 + 9 H 0.7641651489 0.8628687071 1.4329115149 + 10 H -0.7641586939 -0.8628237996 1.4329290603 + 11 H -0.3547175454 -1.3589822654 -0.1931687704 + 12 H -2.2025681983 0.9677352333 0.2219246931 + 13 H -2.6491125436 -0.6560796792 -0.2892966645 + 14 H -1.6154063780 0.3363966471 -1.3116624197 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.65540689 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541573 + C ( 3) 2.579322 1.555499 + C ( 4) 3.694390 2.579322 1.541573 + H ( 5) 1.086182 2.175685 3.519284 4.532225 + H ( 6) 1.085913 2.175128 2.817269 3.634008 1.760338 + H ( 7) 1.086171 2.179894 2.848462 4.210748 1.759978 1.759329 + H ( 8) 2.070484 1.088099 2.174564 2.549296 2.401575 2.390538 + H ( 9) 2.234710 1.087852 2.173964 3.221372 2.561612 3.113765 + H ( 10) 3.221372 2.173964 1.087852 2.234710 4.113839 3.670453 + H ( 11) 2.549296 2.174564 1.088099 2.070484 3.618396 2.485576 + H ( 12) 4.210748 2.848462 2.179894 1.086171 4.888491 4.316205 + H ( 13) 4.532225 3.519283 2.175685 1.086182 5.458300 4.396997 + H ( 14) 3.634007 2.817268 2.175128 1.085913 4.396997 3.300129 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.000078 + H ( 9) 2.624214 1.748717 + H ( 10) 3.206087 2.971979 2.305166 + H ( 11) 2.620142 2.809040 2.971979 1.748717 + H ( 12) 4.811574 2.620143 3.206087 2.624214 3.000078 + H ( 13) 4.888491 3.618396 4.113839 2.561612 2.401575 1.759978 + H ( 14) 4.316205 2.485575 3.670452 3.113765 2.390538 1.759329 + H ( 13) + H ( 14) 1.760338 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3363093626 1.82e-01 + 2 -155.4311222475 1.09e-02 + 3 -155.4542823070 2.83e-03 + 4 -155.4557756795 3.27e-04 + 5 -155.4557946259 1.89e-05 + 6 -155.4557947010 3.46e-06 + 7 -155.4557947032 5.13e-07 + 8 -155.4557947033 8.48e-08 + 9 -155.4557947033 8.38e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.40s wall 0.00s + SCF energy in the final basis set = -155.4557947033 + Total energy in the final basis set = -155.4557947033 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0363 -11.0360 -11.0321 -11.0321 -1.0259 -0.9418 -0.8291 -0.7571 + -0.6041 -0.5612 -0.5534 -0.5240 -0.4851 -0.4778 -0.4334 -0.4230 + -0.4076 + -- Virtual -- + 0.5864 0.6222 0.6268 0.6829 0.7006 0.7174 0.7485 0.7526 + 0.7753 0.7769 0.7898 0.8125 0.8619 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.175290 + 2 C -0.098161 + 3 C -0.098161 + 4 C -0.175290 + 5 H 0.056842 + 6 H 0.057733 + 7 H 0.054291 + 8 H 0.050459 + 9 H 0.054126 + 10 H 0.054126 + 11 H 0.050459 + 12 H 0.054291 + 13 H 0.056842 + 14 H 0.057733 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0377 + Tot 0.0377 + Quadrupole Moments (Debye-Ang) + XX -27.3658 XY 0.2147 YY -26.8145 + XZ -0.0000 YZ 0.0000 ZZ -26.3886 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7619 XYZ -0.2189 + YYZ -1.0669 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1138 + Hexadecapole Moments (Debye-Ang^3) + XXXX -383.0733 XXXY -1.3207 XXYY -73.4365 + XYYY -5.9761 YYYY -73.8059 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -76.8735 XYZZ -1.9257 YYZZ -23.9770 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -68.9613 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0075751 0.0082475 -0.0082475 0.0075751 -0.0001316 0.0020348 + 2 0.0068150 -0.0081867 0.0081872 -0.0068154 -0.0000108 -0.0008904 + 3 -0.0163109 0.0213802 0.0213800 -0.0163108 0.0001091 -0.0008792 + 7 8 9 10 11 12 + 1 -0.0019509 0.0089710 -0.0101372 0.0101372 -0.0089710 0.0019509 + 2 0.0007326 -0.0039565 0.0036660 -0.0036660 0.0039563 -0.0007326 + 3 0.0013048 -0.0072440 0.0016401 0.0016402 -0.0072441 0.0013048 + 13 14 + 1 0.0001316 -0.0020348 + 2 0.0000108 0.0008904 + 3 0.0001091 -0.0008792 + Max gradient component = 2.138E-02 + RMS gradient = 7.688E-03 + Gradient time: CPU 1.35 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8456816174 -0.0748287996 -0.2831813377 + 2 C 0.5993522644 0.4956683962 0.4222573338 + 3 C -0.5993461804 -0.4956437184 0.4222674689 + 4 C -1.8456757990 0.0748393488 -0.2831821565 + 5 H 2.6491186185 0.6560898263 -0.2893101201 + 6 H 1.6154120026 -0.3364059913 -1.3116564983 + 7 H 2.2025737527 -0.9677150004 0.2219428159 + 8 H 0.3547234048 1.3589946244 -0.1931960963 + 9 H 0.7641651489 0.8628687071 1.4329115149 + 10 H -0.7641586939 -0.8628237996 1.4329290603 + 11 H -0.3547175454 -1.3589822654 -0.1931687704 + 12 H -2.2025681983 0.9677352333 0.2219246931 + 13 H -2.6491125436 -0.6560796792 -0.2892966645 + 14 H -1.6154063780 0.3363966471 -1.3116624197 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.455794703 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.486 -120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.932214 0.045000 0.045000 0.061897 0.068143 0.078303 + 0.078515 0.083223 0.083282 0.083490 0.083890 0.103918 + 0.103921 0.132304 0.147765 0.160000 0.184853 0.219524 + 0.220007 0.272245 0.283769 0.284411 0.350312 0.350417 + 0.350640 0.351163 0.352575 0.352579 0.352579 0.352677 + 0.352906 0.353108 1.083115 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00058639 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00409353 + Step Taken. Stepsize is 0.168888 + + Maximum Tolerance Cnvgd? + Gradient 0.027470 0.000300 NO + Displacement 0.126695 0.001200 NO + Energy change 0.006270 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.177637 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8484953971 -0.0762718346 -0.2849960951 + 2 C 0.6024765379 0.4933631812 0.4251977546 + 3 C -0.6024704551 -0.4933384506 0.4252078375 + 4 C -1.8484895808 0.0762823487 -0.2849969430 + 5 H 2.6503861252 0.6564195069 -0.2968988182 + 6 H 1.5990741401 -0.3281160027 -1.3108283668 + 7 H 2.2191446118 -0.9732772632 0.2039344939 + 8 H 0.3277450169 1.3649042507 -0.1672987772 + 9 H 0.8064848679 0.8516356723 1.4306574980 + 10 H -0.8064784176 -0.8515908281 1.4306748214 + 11 H -0.3277391410 -1.3648913693 -0.1672713602 + 12 H -2.2191390402 0.9732971607 0.2039162446 + 13 H -2.6503800641 -0.6564094940 -0.2968853239 + 14 H -1.5990685276 0.3281066512 -1.3108341422 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.52622387 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543186 + C ( 3) 2.585646 1.557394 + C ( 4) 3.700131 2.585647 1.543186 + H ( 5) 1.086281 2.177601 3.524834 4.536142 + H ( 6) 1.085342 2.163752 2.808544 3.619608 1.761426 + H ( 7) 1.086762 2.193993 2.870682 4.229217 1.758612 1.759326 + H ( 8) 2.098457 1.089088 2.160887 2.531876 2.431750 2.406295 + H ( 9) 2.211394 1.086705 2.192040 3.254771 2.534271 3.088002 + H ( 10) 3.254771 2.192040 1.086705 2.211394 4.148315 3.684637 + H ( 11) 2.531876 2.160887 1.089088 2.098457 3.601629 2.468853 + H ( 12) 4.229217 2.870682 2.193993 1.086762 4.905456 4.308930 + H ( 13) 4.536142 3.524834 2.177601 1.086281 5.460920 4.381064 + H ( 14) 3.619608 2.808544 2.163752 1.085342 4.381064 3.264773 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.030231 + H ( 9) 2.613573 1.745308 + H ( 10) 3.267123 2.958519 2.345769 + H ( 11) 2.603415 2.807391 2.958519 1.745308 + H ( 12) 4.846392 2.603416 3.267123 2.613573 3.030231 + H ( 13) 4.905456 3.601629 4.148315 2.534272 2.431750 1.758612 + H ( 14) 4.308930 2.468853 3.684637 3.088002 2.406295 1.759326 + H ( 13) + H ( 14) 1.761426 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3283002943 1.81e-01 + 2 -155.4336223968 1.09e-02 + 3 -155.4568176261 2.83e-03 + 4 -155.4583130220 3.29e-04 + 5 -155.4583323063 1.87e-05 + 6 -155.4583323780 3.40e-06 + 7 -155.4583323801 4.42e-07 + 8 -155.4583323801 7.18e-08 + 9 -155.4583323801 7.97e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.07s wall 0.00s + SCF energy in the final basis set = -155.4583323801 + Total energy in the final basis set = -155.4583323801 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0368 -11.0365 -11.0322 -11.0322 -1.0252 -0.9416 -0.8291 -0.7575 + -0.6037 -0.5620 -0.5519 -0.5248 -0.4813 -0.4788 -0.4317 -0.4235 + -0.4128 + -- Virtual -- + 0.5870 0.6211 0.6335 0.6801 0.6948 0.7180 0.7461 0.7533 + 0.7741 0.7769 0.7891 0.8158 0.8593 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.175856 + 2 C -0.097643 + 3 C -0.097643 + 4 C -0.175856 + 5 H 0.057075 + 6 H 0.056991 + 7 H 0.055090 + 8 H 0.050727 + 9 H 0.053615 + 10 H 0.053615 + 11 H 0.050727 + 12 H 0.055090 + 13 H 0.057075 + 14 H 0.056991 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0335 + Tot 0.0335 + Quadrupole Moments (Debye-Ang) + XX -27.2594 XY 0.1636 YY -26.7835 + XZ -0.0000 YZ 0.0000 ZZ -26.5043 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5716 XYZ -0.1846 + YYZ -1.0744 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1737 + Hexadecapole Moments (Debye-Ang^3) + XXXX -383.5480 XXXY -1.4749 XXYY -73.4730 + XYYY -6.0113 YYYY -73.5459 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.2464 XYZZ -1.7476 YYZZ -24.1037 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3227 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0032932 0.0077851 -0.0077851 0.0032932 0.0002719 -0.0003086 + 2 0.0039029 -0.0081180 0.0081183 -0.0039031 -0.0002407 0.0000044 + 3 -0.0099755 0.0156295 0.0156294 -0.0099754 0.0002357 0.0003168 + 7 8 9 10 11 12 + 1 0.0004569 0.0032431 -0.0055293 0.0055293 -0.0032431 -0.0004569 + 2 -0.0001042 -0.0026565 0.0037865 -0.0037865 0.0026564 0.0001042 + 3 -0.0000517 -0.0056377 -0.0005172 -0.0005171 -0.0056377 -0.0000517 + 13 14 + 1 -0.0002719 0.0003086 + 2 0.0002407 -0.0000044 + 3 0.0002357 0.0003168 + Max gradient component = 1.563E-02 + RMS gradient = 5.307E-03 + Gradient time: CPU 1.46 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8484953971 -0.0762718346 -0.2849960951 + 2 C 0.6024765379 0.4933631812 0.4251977546 + 3 C -0.6024704551 -0.4933384506 0.4252078375 + 4 C -1.8484895808 0.0762823487 -0.2849969430 + 5 H 2.6503861252 0.6564195069 -0.2968988182 + 6 H 1.5990741401 -0.3281160027 -1.3108283668 + 7 H 2.2191446118 -0.9732772632 0.2039344939 + 8 H 0.3277450169 1.3649042507 -0.1672987772 + 9 H 0.8064848679 0.8516356723 1.4306574980 + 10 H -0.8064784176 -0.8515908281 1.4306748214 + 11 H -0.3277391410 -1.3648913693 -0.1672713602 + 12 H -2.2191390402 0.9732971607 0.2039162446 + 13 H -2.6503800641 -0.6564094940 -0.2968853239 + 14 H -1.5990685276 0.3281066512 -1.3108341422 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458332380 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.002 -120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.911793 0.032114 0.045000 0.045002 0.068143 0.078287 + 0.078303 0.083223 0.083300 0.083490 0.084194 0.103855 + 0.103918 0.129366 0.132304 0.159982 0.160000 0.212556 + 0.219524 0.222295 0.272602 0.283769 0.291909 0.350312 + 0.350422 0.350640 0.351882 0.352575 0.352579 0.352579 + 0.352759 0.352906 0.358377 1.116605 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000033 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00332679 + Calculated Step too Large. Step scaled by 0.999734 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.008708 0.000300 NO + Displacement 0.201391 0.001200 NO + Energy change -0.002538 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.251911 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8493537225 -0.0709703068 -0.2929815691 + 2 C 0.6027639730 0.4932470544 0.4148694341 + 3 C -0.6027578948 -0.4932225422 0.4148794974 + 4 C -1.8493479072 0.0709806697 -0.2929823192 + 5 H 2.6531782246 0.6594935320 -0.2846567381 + 6 H 1.6154038459 -0.3065721030 -1.3270023784 + 7 H 2.2047787955 -0.9768570762 0.1893907001 + 8 H 0.3050851043 1.3913120405 -0.1236916969 + 9 H 0.8546824881 0.8114648363 1.4238398621 + 10 H -0.8546760407 -0.8114201686 1.4238563745 + 11 H -0.3050792175 -1.3912982835 -0.1236638043 + 12 H -2.2047731671 0.9768767397 0.1893723452 + 13 H -2.6531721987 -0.6594832369 -0.2846431265 + 14 H -1.6153982572 0.3065623740 -1.3270077576 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.52161315 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540578 + C ( 3) 2.586932 1.557692 + C ( 4) 3.701425 2.586932 1.540578 + H ( 5) 1.086177 2.172826 3.524092 4.540832 + H ( 6) 1.086020 2.167779 2.826523 3.635416 1.759756 + H ( 7) 1.086113 2.185978 2.857798 4.215043 1.761654 1.759572 + H ( 8) 2.133470 1.088660 2.160025 2.532492 2.464753 2.459208 + H ( 9) 2.171529 1.087542 2.200987 3.287488 2.485285 3.065263 + H ( 10) 3.287488 2.200987 1.087542 2.171529 4.169850 3.731406 + H ( 11) 2.532492 2.160025 1.088660 2.133470 3.603186 2.512550 + H ( 12) 4.215044 2.857798 2.185978 1.086113 4.891332 4.305855 + H ( 13) 4.540832 3.524092 2.172826 1.086177 5.467820 4.408152 + H ( 14) 3.635416 2.826523 2.167779 1.086020 4.408152 3.288467 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.052062 + H ( 9) 2.558265 1.741590 + H ( 10) 3.303262 2.931208 2.357045 + H ( 11) 2.563036 2.848723 2.931208 1.741590 + H ( 12) 4.822989 2.563036 3.303262 2.558265 3.052062 + H ( 13) 4.891331 3.603186 4.169850 2.485285 2.464753 1.761654 + H ( 14) 4.305854 2.512550 3.731406 3.065263 2.459208 1.759572 + H ( 13) + H ( 14) 1.759756 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000010 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3329649335 1.82e-01 + 2 -155.4357981588 1.09e-02 + 3 -155.4589726320 2.83e-03 + 4 -155.4604628478 3.34e-04 + 5 -155.4604826689 1.84e-05 + 6 -155.4604827380 3.36e-06 + 7 -155.4604827399 3.84e-07 + 8 -155.4604827399 5.77e-08 + 9 -155.4604827399 7.10e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4604827399 + Total energy in the final basis set = -155.4604827399 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0372 -11.0368 -11.0320 -11.0320 -1.0253 -0.9424 -0.8288 -0.7576 + -0.6016 -0.5664 -0.5520 -0.5235 -0.4801 -0.4789 -0.4274 -0.4270 + -0.4158 + -- Virtual -- + 0.5926 0.6151 0.6387 0.6808 0.6912 0.7163 0.7440 0.7524 + 0.7744 0.7849 0.7917 0.8205 0.8523 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176478 + 2 C -0.097192 + 3 C -0.097192 + 4 C -0.176478 + 5 H 0.057218 + 6 H 0.056185 + 7 H 0.056129 + 8 H 0.051433 + 9 H 0.052705 + 10 H 0.052705 + 11 H 0.051433 + 12 H 0.056129 + 13 H 0.057218 + 14 H 0.056185 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0080 + Tot 0.0080 + Quadrupole Moments (Debye-Ang) + XX -27.1929 XY 0.1292 YY -26.7311 + XZ -0.0000 YZ 0.0000 ZZ -26.5991 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2273 XYZ -0.1431 + YYZ -0.9375 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.8360 + Hexadecapole Moments (Debye-Ang^3) + XXXX -384.3774 XXXY -1.7956 XXYY -73.5548 + XYYY -6.5758 YYYY -73.1209 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1898 XYZZ -1.8805 YYZZ -24.3423 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.2278 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007512 0.0055265 -0.0055265 0.0007512 -0.0002145 -0.0005855 + 2 0.0013596 -0.0070978 0.0070979 -0.0013597 0.0002580 0.0003831 + 3 -0.0015723 0.0052756 0.0052755 -0.0015723 -0.0001314 -0.0000079 + 7 8 9 10 11 12 + 1 0.0001613 -0.0006930 -0.0000589 0.0000589 0.0006930 -0.0001613 + 2 -0.0001631 -0.0012084 0.0033186 -0.0033186 0.0012084 0.0001631 + 3 -0.0004636 -0.0019472 -0.0011532 -0.0011531 -0.0019473 -0.0004636 + 13 14 + 1 0.0002145 0.0005855 + 2 -0.0002580 -0.0003831 + 3 -0.0001314 -0.0000078 + Max gradient component = 7.098E-03 + RMS gradient = 2.513E-03 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8493537225 -0.0709703068 -0.2929815691 + 2 C 0.6027639730 0.4932470544 0.4148694341 + 3 C -0.6027578948 -0.4932225422 0.4148794974 + 4 C -1.8493479072 0.0709806697 -0.2929823192 + 5 H 2.6531782246 0.6594935320 -0.2846567381 + 6 H 1.6154038459 -0.3065721030 -1.3270023784 + 7 H 2.2047787955 -0.9768570762 0.1893907001 + 8 H 0.3050851043 1.3913120405 -0.1236916969 + 9 H 0.8546824881 0.8114648363 1.4238398621 + 10 H -0.8546760407 -0.8114201686 1.4238563745 + 11 H -0.3050792175 -1.3912982835 -0.1236638043 + 12 H -2.2047731671 0.9768767397 0.1893723452 + 13 H -2.6531721987 -0.6594832369 -0.2846431265 + 14 H -1.6153982572 0.3065623740 -1.3270077576 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460482740 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.002 -120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.872592 0.019940 0.045000 0.045014 0.068143 0.078303 + 0.078740 0.083223 0.083302 0.083490 0.084232 0.103918 + 0.104533 0.132304 0.145747 0.159996 0.160000 0.160687 + 0.216082 0.219524 0.232711 0.273856 0.283769 0.292012 + 0.350312 0.350436 0.350640 0.351935 0.352575 0.352579 + 0.352580 0.352764 0.352906 0.358282 1.187347 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001616 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00103202 + Step Taken. Stepsize is 0.206093 + + Maximum Tolerance Cnvgd? + Gradient 0.006487 0.000300 NO + Displacement 0.107377 0.001200 NO + Energy change -0.002150 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.188276 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8487889865 -0.0645755170 -0.3014489383 + 2 C 0.5993310621 0.4965869612 0.4082604600 + 3 C -0.5993249906 -0.4965625976 0.4082705778 + 4 C -1.8487831703 0.0645857224 -0.3014495634 + 5 H 2.6601007349 0.6569844659 -0.2720278313 + 6 H 1.6279589951 -0.2838943203 -1.3417605464 + 7 H 2.1905974534 -0.9802929344 0.1723317655 + 8 H 0.2985726339 1.4153250619 -0.0921519915 + 9 H 0.8630376052 0.7729249764 1.4265646089 + 10 H -0.8630311705 -0.7728802947 1.4265803342 + 11 H -0.2985667421 -1.4153106820 -0.0921236511 + 12 H -2.1905917715 0.9803123148 0.1723133099 + 13 H -2.6600947418 -0.6569738788 -0.2720142150 + 14 H -1.6279534137 0.2838842517 -1.3417654956 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.46779597 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542639 + C ( 3) 2.585261 1.556638 + C ( 4) 3.699827 2.585261 1.542639 + H ( 5) 1.086159 2.176072 3.523824 4.547729 + H ( 6) 1.085871 2.174810 2.840534 3.645740 1.759232 + H ( 7) 1.086204 2.183796 2.841360 4.199147 1.760274 1.758979 + H ( 8) 2.153388 1.088553 2.170704 2.545474 2.486815 2.493218 + H ( 9) 2.158505 1.087588 2.187927 3.292681 2.475499 3.060326 + H ( 10) 3.292681 2.187927 1.087588 2.158505 4.164402 3.756042 + H ( 11) 2.545474 2.170704 1.088553 2.153388 3.616695 2.559921 + H ( 12) 4.199147 2.841361 2.183796 1.086204 4.881721 4.297903 + H ( 13) 4.547729 3.523824 2.176072 1.086159 5.480052 4.435195 + H ( 14) 3.645740 2.840533 2.174810 1.085871 4.435195 3.305047 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064098 + H ( 9) 2.531657 1.742928 + H ( 10) 3.307689 2.905876 2.317073 + H ( 11) 2.540692 2.892935 2.905876 1.742928 + H ( 12) 4.799874 2.540692 3.307689 2.531657 3.064098 + H ( 13) 4.881720 3.616695 4.164402 2.475499 2.486815 1.760274 + H ( 14) 4.297902 2.559921 3.756042 3.060326 2.493218 1.758979 + H ( 13) + H ( 14) 1.759232 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3281919911 1.81e-01 + 2 -155.4364622577 1.09e-02 + 3 -155.4596146741 2.83e-03 + 4 -155.4611047807 3.36e-04 + 5 -155.4611247911 1.84e-05 + 6 -155.4611248595 3.35e-06 + 7 -155.4611248615 3.70e-07 + 8 -155.4611248615 5.40e-08 + 9 -155.4611248615 6.70e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4611248615 + Total energy in the final basis set = -155.4611248615 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0370 -11.0319 -11.0319 -1.0248 -0.9418 -0.8294 -0.7573 + -0.6000 -0.5684 -0.5516 -0.5225 -0.4801 -0.4790 -0.4304 -0.4249 + -0.4152 + -- Virtual -- + 0.5969 0.6126 0.6377 0.6806 0.6897 0.7138 0.7441 0.7524 + 0.7749 0.7876 0.7914 0.8220 0.8490 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176603 + 2 C -0.096954 + 3 C -0.096954 + 4 C -0.176603 + 5 H 0.057003 + 6 H 0.055943 + 7 H 0.056286 + 8 H 0.052086 + 9 H 0.052240 + 10 H 0.052240 + 11 H 0.052086 + 12 H 0.056286 + 13 H 0.057003 + 14 H 0.055943 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0114 + Tot 0.0114 + Quadrupole Moments (Debye-Ang) + XX -27.1811 XY 0.0859 YY -26.7073 + XZ -0.0000 YZ 0.0000 ZZ -26.6233 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0701 XYZ -0.1405 + YYZ -0.8422 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.4923 + Hexadecapole Moments (Debye-Ang^3) + XXXX -384.0374 XXXY -2.2072 XXYY -73.6552 + XYYY -7.0923 YYYY -72.9000 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1726 XYZZ -2.0716 YYZZ -24.6285 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3472 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004556 0.0006795 -0.0006795 -0.0004556 -0.0000419 -0.0001543 + 2 -0.0004600 -0.0026354 0.0026354 0.0004600 -0.0000292 0.0003076 + 3 0.0000015 0.0014000 0.0013999 0.0000015 -0.0000792 0.0001895 + 7 8 9 10 11 12 + 1 0.0004515 -0.0011701 0.0005202 -0.0005202 0.0011701 -0.0004515 + 2 -0.0002781 0.0000504 0.0014235 -0.0014235 -0.0000505 0.0002780 + 3 -0.0004729 -0.0002176 -0.0008212 -0.0008212 -0.0002176 -0.0004729 + 13 14 + 1 0.0000419 0.0001543 + 2 0.0000292 -0.0003076 + 3 -0.0000793 0.0001895 + Max gradient component = 2.635E-03 + RMS gradient = 8.408E-04 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8487889865 -0.0645755170 -0.3014489383 + 2 C 0.5993310621 0.4965869612 0.4082604600 + 3 C -0.5993249906 -0.4965625976 0.4082705778 + 4 C -1.8487831703 0.0645857224 -0.3014495634 + 5 H 2.6601007349 0.6569844659 -0.2720278313 + 6 H 1.6279589951 -0.2838943203 -1.3417605464 + 7 H 2.1905974534 -0.9802929344 0.1723317655 + 8 H 0.2985726339 1.4153250619 -0.0921519915 + 9 H 0.8630376052 0.7729249764 1.4265646089 + 10 H -0.8630311705 -0.7728802947 1.4265803342 + 11 H -0.2985667421 -1.4153106820 -0.0921236511 + 12 H -2.1905917715 0.9803123148 0.1723133099 + 13 H -2.6600947418 -0.6569738788 -0.2720142150 + 14 H -1.6279534137 0.2838842517 -1.3417654956 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461124861 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.836293 0.016513 0.045000 0.045087 0.068143 0.078303 + 0.078519 0.083223 0.083324 0.083490 0.084044 0.103918 + 0.104674 0.132304 0.140563 0.160000 0.160000 0.160000 + 0.160017 0.161348 0.210469 0.219524 0.223854 0.275049 + 0.283769 0.297249 0.350312 0.350488 0.350640 0.351831 + 0.352575 0.352579 0.352604 0.352763 0.352906 0.358387 + 1.243709 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001126 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00019903 + Step Taken. Stepsize is 0.081054 + + Maximum Tolerance Cnvgd? + Gradient 0.005519 0.000300 NO + Displacement 0.044360 0.001200 NO + Energy change -0.000642 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.082754 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8480333023 -0.0599689318 -0.3048253860 + 2 C 0.5989066571 0.4982736573 0.4041721615 + 3 C -0.5989005885 -0.4982493847 0.4041823030 + 4 C -1.8480274860 0.0599790755 -0.3048259246 + 5 H 2.6628228445 0.6573466657 -0.2648915863 + 6 H 1.6328227281 -0.2730829497 -1.3478924998 + 7 H 2.1803665995 -0.9793173548 0.1682105639 + 8 H 0.3031995390 1.4248740173 -0.0829582077 + 9 H 0.8632519600 0.7542808301 1.4279524196 + 10 H -0.8632455261 -0.7542361467 1.4279677593 + 11 H -0.3031936480 -1.4248594562 -0.0829297006 + 12 H -2.1803608765 0.9793366874 0.1681921008 + 13 H -2.6628168747 -0.6573359058 -0.2648779289 + 14 H -1.6328171602 0.2730727258 -1.3478972507 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.49539466 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540983 + C ( 3) 2.585008 1.558140 + C ( 4) 3.698007 2.585008 1.540983 + H ( 5) 1.086287 2.175477 3.524472 4.550408 + H ( 6) 1.086150 2.175708 2.846235 3.649005 1.760537 + H ( 7) 1.086006 2.177147 2.830448 4.187106 1.760401 1.759869 + H ( 8) 2.154181 1.087808 2.179333 2.557331 2.487975 2.500203 + H ( 9) 2.152978 1.087908 2.180557 3.291749 2.472564 3.058272 + H ( 10) 3.291749 2.180557 1.087908 2.152978 4.158305 3.763943 + H ( 11) 2.557331 2.179333 1.087808 2.154181 3.628491 2.583579 + H ( 12) 4.187107 2.830448 2.177147 1.086006 4.873158 4.290389 + H ( 13) 4.550408 3.524472 2.175477 1.086287 5.485511 4.446694 + H ( 14) 3.649005 2.846235 2.175708 1.086150 4.446694 3.310995 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060552 + H ( 9) 2.515373 1.745338 + H ( 10) 3.301700 2.896897 2.292688 + H ( 11) 2.535676 2.913536 2.896897 1.745338 + H ( 12) 4.780405 2.535676 3.301700 2.515373 3.060552 + H ( 13) 4.873157 3.628491 4.158305 2.472564 2.487975 1.760401 + H ( 14) 4.290389 2.583578 3.763943 3.058272 2.500203 1.759869 + H ( 13) + H ( 14) 1.760537 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3310638323 1.82e-01 + 2 -155.4365971252 1.09e-02 + 3 -155.4597118364 2.83e-03 + 4 -155.4611993982 3.34e-04 + 5 -155.4612191810 1.83e-05 + 6 -155.4612192486 3.27e-06 + 7 -155.4612192505 3.67e-07 + 8 -155.4612192505 5.30e-08 + 9 -155.4612192505 6.56e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.03s wall 1.00s + SCF energy in the final basis set = -155.4612192505 + Total energy in the final basis set = -155.4612192505 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0250 -0.9422 -0.8291 -0.7570 + -0.5996 -0.5696 -0.5520 -0.5225 -0.4794 -0.4794 -0.4315 -0.4244 + -0.4145 + -- Virtual -- + 0.5985 0.6131 0.6361 0.6815 0.6906 0.7130 0.7438 0.7513 + 0.7751 0.7894 0.7918 0.8224 0.8484 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176570 + 2 C -0.096950 + 3 C -0.096950 + 4 C -0.176570 + 5 H 0.056985 + 6 H 0.055890 + 7 H 0.056281 + 8 H 0.052364 + 9 H 0.052000 + 10 H 0.052000 + 11 H 0.052364 + 12 H 0.056281 + 13 H 0.056985 + 14 H 0.055890 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0194 + Tot 0.0194 + Quadrupole Moments (Debye-Ang) + XX -27.1980 XY 0.0923 YY -26.7044 + XZ -0.0000 YZ 0.0000 ZZ -26.6195 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0171 XYZ -0.1546 + YYZ -0.8016 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.3134 + Hexadecapole Moments (Debye-Ang^3) + XXXX -383.8675 XXXY -2.4586 XXYY -73.6812 + XYYY -7.4709 YYYY -72.7626 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1206 XYZZ -2.2386 YYZZ -24.7283 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3108 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000456 0.0003916 -0.0003916 0.0000456 0.0000937 -0.0002348 + 2 0.0000734 -0.0000620 0.0000620 -0.0000734 0.0000335 0.0002138 + 3 0.0005769 -0.0005448 -0.0005448 0.0005769 0.0000806 -0.0000571 + 7 8 9 10 11 12 + 1 -0.0001030 -0.0001018 0.0004198 -0.0004198 0.0001018 0.0001030 + 2 -0.0000434 -0.0000504 0.0001959 -0.0001959 0.0000504 0.0000434 + 3 -0.0000045 0.0000851 -0.0001361 -0.0001361 0.0000851 -0.0000045 + 13 14 + 1 -0.0000937 0.0002348 + 2 -0.0000335 -0.0002138 + 3 0.0000806 -0.0000571 + Max gradient component = 5.769E-04 + RMS gradient = 2.371E-04 + Gradient time: CPU 1.63 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8480333023 -0.0599689318 -0.3048253860 + 2 C 0.5989066571 0.4982736573 0.4041721615 + 3 C -0.5989005885 -0.4982493847 0.4041823030 + 4 C -1.8480274860 0.0599790755 -0.3048259246 + 5 H 2.6628228445 0.6573466657 -0.2648915863 + 6 H 1.6328227281 -0.2730829497 -1.3478924998 + 7 H 2.1803665995 -0.9793173548 0.1682105639 + 8 H 0.3031995390 1.4248740173 -0.0829582077 + 9 H 0.8632519600 0.7542808301 1.4279524196 + 10 H -0.8632455261 -0.7542361467 1.4279677593 + 11 H -0.3031936480 -1.4248594562 -0.0829297006 + 12 H -2.1803608765 0.9793366874 0.1681921008 + 13 H -2.6628168747 -0.6573359058 -0.2648779289 + 14 H -1.6328171602 0.2730727258 -1.3478972507 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461219251 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017563 0.044846 0.077757 0.083385 0.083721 0.104769 + 0.135131 0.160353 0.164960 0.198080 0.222690 0.276395 + 0.315631 0.350663 0.351910 0.352717 0.352901 0.363411 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001274 + Step Taken. Stepsize is 0.010691 + + Maximum Tolerance Cnvgd? + Gradient 0.000976 0.000300 NO + Displacement 0.007366 0.001200 NO + Energy change -0.000094 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.013487 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8483770311 -0.0604486917 -0.3051977332 + 2 C 0.5984230142 0.4981351542 0.4043475485 + 3 C -0.5984169467 -0.4981108789 0.4043576873 + 4 C -1.8483712152 0.0604588281 -0.3051982801 + 5 H 2.6625705732 0.6573648223 -0.2656459053 + 6 H 1.6350394522 -0.2754460244 -1.3481723072 + 7 H 2.1817854010 -0.9790348905 0.1685611467 + 8 H 0.3028972547 1.4247102853 -0.0830808145 + 9 H 0.8602467539 0.7532310566 1.4289555695 + 10 H -0.8602403191 -0.7531863530 1.4289708846 + 11 H -0.3028913645 -1.4246957271 -0.0830523107 + 12 H -2.1817796784 0.9790542301 0.1685426898 + 13 H -2.6625646030 -0.6573540765 -0.2656322454 + 14 H -1.6350338829 0.2754357950 -1.3481771066 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.47766787 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542030 + C ( 3) 2.584921 1.557219 + C ( 4) 3.698725 2.584921 1.542030 + H ( 5) 1.086155 2.175994 3.523928 4.550435 + H ( 6) 1.086063 2.178148 2.847678 3.651681 1.760062 + H ( 7) 1.086006 2.178225 2.831327 4.188933 1.759970 1.759105 + H ( 8) 2.154888 1.087871 2.178808 2.557044 2.488013 2.503116 + H ( 9) 2.155403 1.087864 2.177925 3.289960 2.475729 3.061196 + H ( 10) 3.289960 2.177925 1.087864 2.155403 4.155909 3.763932 + H ( 11) 2.557044 2.178808 1.087871 2.154888 3.627986 2.583966 + H ( 12) 4.188933 2.831327 2.178225 1.086006 4.874396 4.294450 + H ( 13) 4.550435 3.523928 2.175994 1.086155 5.485030 4.448275 + H ( 14) 3.651681 2.847678 2.178148 1.086063 4.448275 3.316150 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061296 + H ( 9) 2.517102 1.745788 + H ( 10) 3.300539 2.895241 2.286781 + H ( 11) 2.536837 2.913090 2.895241 1.745788 + H ( 12) 4.782762 2.536837 3.300540 2.517102 3.061296 + H ( 13) 4.874395 3.627986 4.155909 2.475729 2.488013 1.759970 + H ( 14) 4.294450 2.583965 3.763931 3.061196 2.503116 1.759105 + H ( 13) + H ( 14) 1.760062 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3296910776 1.82e-01 + 2 -155.4366015505 1.09e-02 + 3 -155.4597167798 2.83e-03 + 4 -155.4612048771 3.34e-04 + 5 -155.4612246558 1.83e-05 + 6 -155.4612247235 3.28e-06 + 7 -155.4612247254 3.69e-07 + 8 -155.4612247254 5.37e-08 + 9 -155.4612247254 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.07s wall 0.00s + SCF energy in the final basis set = -155.4612247254 + Total energy in the final basis set = -155.4612247254 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0317 -1.0249 -0.9419 -0.8295 -0.7569 + -0.5995 -0.5694 -0.5519 -0.5222 -0.4798 -0.4794 -0.4314 -0.4246 + -0.4143 + -- Virtual -- + 0.5985 0.6133 0.6357 0.6810 0.6907 0.7126 0.7441 0.7518 + 0.7751 0.7890 0.7915 0.8223 0.8486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176625 + 2 C -0.096923 + 3 C -0.096923 + 4 C -0.176625 + 5 H 0.056958 + 6 H 0.055947 + 7 H 0.056224 + 8 H 0.052376 + 9 H 0.052042 + 10 H 0.052042 + 11 H 0.052376 + 12 H 0.056224 + 13 H 0.056958 + 14 H 0.055947 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0196 + Tot 0.0196 + Quadrupole Moments (Debye-Ang) + XX -27.2010 XY 0.0845 YY -26.7063 + XZ -0.0000 YZ 0.0000 ZZ -26.6117 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0075 XYZ -0.1532 + YYZ -0.8045 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.3005 + Hexadecapole Moments (Debye-Ang^3) + XXXX -383.9833 XXXY -2.4234 XXYY -73.7026 + XYYY -7.3966 YYYY -72.7535 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1352 XYZZ -2.2287 YYZZ -24.7328 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3364 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001206 -0.0002990 0.0002990 -0.0001206 -0.0000107 0.0001197 + 2 -0.0001289 0.0000061 -0.0000061 0.0001289 -0.0000674 0.0000553 + 3 -0.0001170 0.0001592 0.0001592 -0.0001170 0.0000722 -0.0000248 + 7 8 9 10 11 12 + 1 -0.0000402 -0.0001466 -0.0000490 0.0000490 0.0001466 0.0000402 + 2 -0.0000478 -0.0000356 0.0000421 -0.0000421 0.0000356 0.0000478 + 3 -0.0001135 0.0000012 0.0000227 0.0000227 0.0000012 -0.0001135 + 13 14 + 1 0.0000107 -0.0001197 + 2 0.0000674 -0.0000553 + 3 0.0000722 -0.0000248 + Max gradient component = 2.990E-04 + RMS gradient = 1.050E-04 + Gradient time: CPU 1.20 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8483770311 -0.0604486917 -0.3051977332 + 2 C 0.5984230142 0.4981351542 0.4043475485 + 3 C -0.5984169467 -0.4981108789 0.4043576873 + 4 C -1.8483712152 0.0604588281 -0.3051982801 + 5 H 2.6625705732 0.6573648223 -0.2656459053 + 6 H 1.6350394522 -0.2754460244 -1.3481723072 + 7 H 2.1817854010 -0.9790348905 0.1685611467 + 8 H 0.3028972547 1.4247102853 -0.0830808145 + 9 H 0.8602467539 0.7532310566 1.4289555695 + 10 H -0.8602403191 -0.7531863530 1.4289708846 + 11 H -0.3028913645 -1.4246957271 -0.0830523107 + 12 H -2.1817796784 0.9790542301 0.1685426898 + 13 H -2.6625646030 -0.6573540765 -0.2656322454 + 14 H -1.6350338829 0.2754357950 -1.3481771066 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461224725 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017474 0.033147 0.077936 0.083404 0.083777 0.111724 + 0.134239 0.160319 0.172232 0.202534 0.223961 0.282654 + 0.348807 0.351092 0.351910 0.352718 0.357976 0.430394 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000285 + Step Taken. Stepsize is 0.007616 + + Maximum Tolerance Cnvgd? + Gradient 0.000492 0.000300 NO + Displacement 0.006265 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009076 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8483826779 -0.0605303397 -0.3050143128 + 2 C 0.5986673202 0.4981215904 0.4043984688 + 3 C -0.5986612523 -0.4980973138 0.4044086078 + 4 C -1.8483768620 0.0605404795 -0.3050148615 + 5 H 2.6621987836 0.6578502972 -0.2670445999 + 6 H 1.6342052906 -0.2771020424 -1.3474774676 + 7 H 2.1826856462 -0.9782250050 0.1699201131 + 8 H 0.3038246013 1.4244945350 -0.0838695084 + 9 H 0.8603371723 0.7537972472 1.4288548113 + 10 H -0.8603307372 -0.7537525449 1.4288701388 + 11 H -0.3038187109 -1.4244799924 -0.0838410078 + 12 H -2.1826799245 0.9782443701 0.1699016726 + 13 H -2.6621928132 -0.6578395797 -0.2670309322 + 14 H -1.6341997212 0.2770918279 -1.3474822986 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.47785407 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541800 + C ( 3) 2.585105 1.557578 + C ( 4) 3.698742 2.585105 1.541800 + H ( 5) 1.086190 2.175893 3.524241 4.550111 + H ( 6) 1.086050 2.177701 2.846689 3.650905 1.760182 + H ( 7) 1.086041 2.178002 2.832207 4.189757 1.760004 1.759233 + H ( 8) 2.154034 1.087890 2.179279 2.557586 2.486609 2.502409 + H ( 9) 2.155381 1.087820 2.178395 3.289991 2.476285 3.060988 + H ( 10) 3.289991 2.178395 1.087820 2.155381 4.156557 3.762713 + H ( 11) 2.557586 2.179279 1.087890 2.154034 3.628625 2.582478 + H ( 12) 4.189757 2.832207 2.178002 1.086041 4.875082 4.294991 + H ( 13) 4.550111 3.524241 2.175893 1.086190 5.484541 4.446500 + H ( 14) 3.650905 2.846689 2.177701 1.086050 4.446500 3.315057 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060652 + H ( 9) 2.516629 1.745817 + H ( 10) 3.300802 2.896273 2.287664 + H ( 11) 2.538945 2.913054 2.896273 1.745817 + H ( 12) 4.783742 2.538945 3.300802 2.516629 3.060652 + H ( 13) 4.875082 3.628625 4.156557 2.476285 2.486609 1.760004 + H ( 14) 4.294991 2.582477 3.762713 3.060988 2.502409 1.759233 + H ( 13) + H ( 14) 1.760182 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3297920989 1.82e-01 + 2 -155.4366035336 1.09e-02 + 3 -155.4597190763 2.83e-03 + 4 -155.4612071717 3.34e-04 + 5 -155.4612269448 1.83e-05 + 6 -155.4612270125 3.28e-06 + 7 -155.4612270144 3.69e-07 + 8 -155.4612270144 5.37e-08 + 9 -155.4612270144 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4612270144 + Total energy in the final basis set = -155.4612270144 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0317 -11.0317 -1.0249 -0.9420 -0.8294 -0.7569 + -0.5996 -0.5694 -0.5519 -0.5223 -0.4798 -0.4794 -0.4313 -0.4247 + -0.4143 + -- Virtual -- + 0.5984 0.6134 0.6356 0.6811 0.6908 0.7126 0.7441 0.7516 + 0.7751 0.7890 0.7915 0.8222 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176611 + 2 C -0.096926 + 3 C -0.096926 + 4 C -0.176611 + 5 H 0.056959 + 6 H 0.055954 + 7 H 0.056208 + 8 H 0.052357 + 9 H 0.052059 + 10 H 0.052059 + 11 H 0.052357 + 12 H 0.056208 + 13 H 0.056959 + 14 H 0.055954 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0193 + Tot 0.0193 + Quadrupole Moments (Debye-Ang) + XX -27.2015 XY 0.0877 YY -26.7068 + XZ -0.0000 YZ 0.0000 ZZ -26.6113 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0077 XYZ -0.1559 + YYZ -0.8078 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.3036 + Hexadecapole Moments (Debye-Ang^3) + XXXX -384.0112 XXXY -2.4230 XXYY -73.7028 + XYYY -7.3890 YYYY -72.7628 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1366 XYZZ -2.2314 YYZZ -24.7251 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3319 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000063 -0.0000263 0.0000263 0.0000063 0.0000227 0.0000737 + 2 0.0000271 0.0000136 -0.0000136 -0.0000271 -0.0000503 0.0000651 + 3 -0.0001508 0.0002328 0.0002328 -0.0001508 0.0000774 -0.0000105 + 7 8 9 10 11 12 + 1 -0.0000475 -0.0000345 -0.0000398 0.0000398 0.0000345 0.0000475 + 2 -0.0000556 -0.0000273 0.0000555 -0.0000555 0.0000273 0.0000556 + 3 -0.0000611 -0.0000671 -0.0000208 -0.0000208 -0.0000671 -0.0000611 + 13 14 + 1 -0.0000227 -0.0000737 + 2 0.0000503 -0.0000651 + 3 0.0000774 -0.0000105 + Max gradient component = 2.328E-04 + RMS gradient = 7.497E-05 + Gradient time: CPU 1.53 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8483826779 -0.0605303397 -0.3050143128 + 2 C 0.5986673202 0.4981215904 0.4043984688 + 3 C -0.5986612523 -0.4980973138 0.4044086078 + 4 C -1.8483768620 0.0605404795 -0.3050148615 + 5 H 2.6621987836 0.6578502972 -0.2670445999 + 6 H 1.6342052906 -0.2771020424 -1.3474774676 + 7 H 2.1826856462 -0.9782250050 0.1699201131 + 8 H 0.3038246013 1.4244945350 -0.0838695084 + 9 H 0.8603371723 0.7537972472 1.4288548113 + 10 H -0.8603307372 -0.7537525449 1.4288701388 + 11 H -0.3038187109 -1.4244799924 -0.0838410078 + 12 H -2.1826799245 0.9782443701 0.1699016726 + 13 H -2.6621928132 -0.6578395797 -0.2670309322 + 14 H -1.6341997212 0.2770918279 -1.3474822986 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461227014 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009465 0.019963 0.077852 0.083412 0.083833 0.112633 + 0.138860 0.160650 0.171044 0.201334 0.223593 0.286851 + 0.349758 0.351507 0.351909 0.352719 0.361502 0.492541 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000632 + Step Taken. Stepsize is 0.025008 + + Maximum Tolerance Cnvgd? + Gradient 0.000225 0.000300 YES + Displacement 0.017532 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.029296 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8480253512 -0.0611152874 -0.3047716695 + 2 C 0.5989449938 0.4979734044 0.4044702058 + 3 C -0.5989389256 -0.4979491260 0.4044803423 + 4 C -1.8480195354 0.0611254318 -0.3047722302 + 5 H 2.6602860569 0.6593678555 -0.2723046247 + 6 H 1.6313763428 -0.2833019305 -1.3455670494 + 7 H 2.1855113797 -0.9755984758 0.1741280335 + 8 H 0.3050208585 1.4239993197 -0.0849539258 + 9 H 0.8605675837 0.7543531434 1.4287665609 + 10 H -0.8605611482 -0.7543084421 1.4287819009 + 11 H -0.3050149679 -1.4239847985 -0.0849254340 + 12 H -2.1855056576 0.9756179217 0.1741096450 + 13 H -2.6602800872 -0.6593572415 -0.2722909299 + 14 H -1.6313707741 0.2832917549 -1.3455720014 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.49087456 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541365 + C ( 3) 2.584859 1.557815 + C ( 4) 3.698066 2.584859 1.541365 + H ( 5) 1.086240 2.175592 3.524197 4.547941 + H ( 6) 1.086075 2.176910 2.843070 3.648024 1.760447 + H ( 7) 1.086058 2.177536 2.834497 4.192077 1.760065 1.759492 + H ( 8) 2.152847 1.087866 2.179581 2.557602 2.483352 2.502647 + H ( 9) 2.155276 1.087824 2.178895 3.289706 2.478236 3.060686 + H ( 10) 3.289706 2.178895 1.087824 2.155276 4.157949 3.758805 + H ( 11) 2.557602 2.179581 1.087866 2.152847 3.628840 2.576817 + H ( 12) 4.192078 2.834497 2.177536 1.086058 4.876576 4.296846 + H ( 13) 4.547941 3.524197 2.175592 1.086240 5.481556 4.439781 + H ( 14) 3.648024 2.843070 2.176910 1.086075 4.439781 3.311578 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059647 + H ( 9) 2.514424 1.745969 + H ( 10) 3.301770 2.897413 2.288743 + H ( 11) 2.543793 2.912586 2.897413 1.745969 + H ( 12) 4.786756 2.543793 3.301770 2.514424 3.059647 + H ( 13) 4.876576 3.628840 4.157949 2.478236 2.483352 1.760065 + H ( 14) 4.296846 2.576817 3.758804 3.060686 2.502647 1.759492 + H ( 13) + H ( 14) 1.760447 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3305867647 1.82e-01 + 2 -155.4366106984 1.09e-02 + 3 -155.4597239871 2.83e-03 + 4 -155.4612117012 3.34e-04 + 5 -155.4612314560 1.83e-05 + 6 -155.4612315236 3.27e-06 + 7 -155.4612315255 3.69e-07 + 8 -155.4612315255 5.37e-08 + 9 -155.4612315255 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.07s wall 0.00s + SCF energy in the final basis set = -155.4612315255 + Total energy in the final basis set = -155.4612315255 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0317 -11.0317 -1.0250 -0.9421 -0.8293 -0.7569 + -0.5997 -0.5694 -0.5520 -0.5224 -0.4797 -0.4793 -0.4312 -0.4248 + -0.4143 + -- Virtual -- + 0.5984 0.6136 0.6357 0.6813 0.6911 0.7128 0.7438 0.7514 + 0.7752 0.7891 0.7915 0.8222 0.8488 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176580 + 2 C -0.096935 + 3 C -0.096935 + 4 C -0.176580 + 5 H 0.056957 + 6 H 0.055957 + 7 H 0.056195 + 8 H 0.052337 + 9 H 0.052069 + 10 H 0.052069 + 11 H 0.052337 + 12 H 0.056195 + 13 H 0.056957 + 14 H 0.055957 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0190 + Tot 0.0190 + Quadrupole Moments (Debye-Ang) + XX -27.2035 XY 0.0917 YY -26.7081 + XZ -0.0000 YZ 0.0000 ZZ -26.6105 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0076 XYZ -0.1649 + YYZ -0.8158 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.3021 + Hexadecapole Moments (Debye-Ang^3) + XXXX -383.9384 XXXY -2.3912 XXYY -73.6743 + XYYY -7.3231 YYYY -72.7762 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1139 XYZZ -2.2281 YYZZ -24.7071 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3387 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002188 0.0002711 -0.0002711 0.0002188 0.0000512 -0.0000279 + 2 0.0001976 -0.0000431 0.0000431 -0.0001976 -0.0000051 0.0000633 + 3 -0.0001208 0.0001983 0.0001983 -0.0001208 0.0000867 -0.0000234 + 7 8 9 10 11 12 + 1 -0.0000598 0.0001057 -0.0000155 0.0000155 -0.0001057 0.0000598 + 2 -0.0000316 -0.0000592 0.0000525 -0.0000525 0.0000592 0.0000316 + 3 0.0000208 -0.0001473 -0.0000143 -0.0000143 -0.0001473 0.0000208 + 13 14 + 1 -0.0000512 0.0000279 + 2 0.0000051 -0.0000633 + 3 0.0000867 -0.0000234 + Max gradient component = 2.711E-04 + RMS gradient = 1.147E-04 + Gradient time: CPU 1.23 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8480253512 -0.0611152874 -0.3047716695 + 2 C 0.5989449938 0.4979734044 0.4044702058 + 3 C -0.5989389256 -0.4979491260 0.4044803423 + 4 C -1.8480195354 0.0611254318 -0.3047722302 + 5 H 2.6602860569 0.6593678555 -0.2723046247 + 6 H 1.6313763428 -0.2833019305 -1.3455670494 + 7 H 2.1855113797 -0.9755984758 0.1741280335 + 8 H 0.3050208585 1.4239993197 -0.0849539258 + 9 H 0.8605675837 0.7543531434 1.4287665609 + 10 H -0.8605611482 -0.7543084421 1.4287819009 + 11 H -0.3050149679 -1.4239847985 -0.0849254340 + 12 H -2.1855056576 0.9756179217 0.1741096450 + 13 H -2.6602800872 -0.6593572415 -0.2722909299 + 14 H -1.6313707741 0.2832917549 -1.3455720014 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461231526 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004264 0.020188 0.078209 0.083416 0.083748 0.113105 + 0.137327 0.160907 0.174301 0.198991 0.223564 0.292344 + 0.349913 0.351507 0.351960 0.352727 0.363093 0.601118 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000552 + Step Taken. Stepsize is 0.033129 + + Maximum Tolerance Cnvgd? + Gradient 0.000354 0.000300 NO + Displacement 0.019557 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.036391 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8480944623 -0.0619119437 -0.3047465128 + 2 C 0.5992761663 0.4977834310 0.4045081379 + 3 C -0.5992700976 -0.4977591513 0.4045182700 + 4 C -1.8480886470 0.0619220887 -0.3047470898 + 5 H 2.6582862828 0.6611890973 -0.2792894037 + 6 H 1.6290761698 -0.2913626577 -1.3434516105 + 7 H 2.1897310977 -0.9722927253 0.1790114980 + 8 H 0.3058747465 1.4239264347 -0.0849930893 + 9 H 0.8611923284 0.7540654145 1.4287285555 + 10 H -0.8611858919 -0.7540207161 1.4287438891 + 11 H -0.3058688548 -1.4239119136 -0.0849645991 + 12 H -2.1897253736 0.9723122671 0.1789931729 + 13 H -2.6582803149 -0.6611786188 -0.2792756728 + 14 H -1.6290706035 0.2913525225 -1.3434567217 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.48565147 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541379 + C ( 3) 2.585075 1.558082 + C ( 4) 3.698257 2.585075 1.541379 + H ( 5) 1.086248 2.175730 3.524546 4.546117 + H ( 6) 1.086059 2.176833 2.839635 3.646148 1.760417 + H ( 7) 1.086062 2.177503 2.838056 4.196142 1.760070 1.759515 + H ( 8) 2.152777 1.087859 2.179859 2.557910 2.480597 2.505354 + H ( 9) 2.155164 1.087800 2.179225 3.290016 2.481028 3.060645 + H ( 10) 3.290016 2.179225 1.087800 2.155164 4.160154 3.755067 + H ( 11) 2.557910 2.179859 1.087859 2.152777 3.629273 2.571083 + H ( 12) 4.196143 2.838056 2.177503 1.086062 4.879553 4.300925 + H ( 13) 4.546117 3.524546 2.175730 1.086248 5.478552 4.432906 + H ( 14) 3.646147 2.839635 2.176833 1.086059 4.432907 3.309846 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059490 + H ( 9) 2.511398 1.745980 + H ( 10) 3.304174 2.897738 2.289303 + H ( 11) 2.549836 2.912802 2.897738 1.745980 + H ( 12) 4.791777 2.549836 3.304174 2.511398 3.059490 + H ( 13) 4.879553 3.629273 4.160154 2.481028 2.480596 1.760070 + H ( 14) 4.300925 2.571083 3.755066 3.060645 2.505354 1.759515 + H ( 13) + H ( 14) 1.760417 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3302433394 1.82e-01 + 2 -155.4366131123 1.09e-02 + 3 -155.4597275913 2.83e-03 + 4 -155.4612154903 3.34e-04 + 5 -155.4612352383 1.83e-05 + 6 -155.4612353060 3.27e-06 + 7 -155.4612353079 3.69e-07 + 8 -155.4612353079 5.37e-08 + 9 -155.4612353079 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4612353079 + Total energy in the final basis set = -155.4612353079 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0317 -11.0317 -1.0249 -0.9421 -0.8292 -0.7569 + -0.5998 -0.5693 -0.5520 -0.5224 -0.4797 -0.4794 -0.4312 -0.4249 + -0.4143 + -- Virtual -- + 0.5983 0.6135 0.6357 0.6813 0.6912 0.7129 0.7437 0.7514 + 0.7751 0.7890 0.7914 0.8223 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176583 + 2 C -0.096933 + 3 C -0.096933 + 4 C -0.176583 + 5 H 0.056958 + 6 H 0.055958 + 7 H 0.056193 + 8 H 0.052332 + 9 H 0.052074 + 10 H 0.052074 + 11 H 0.052332 + 12 H 0.056193 + 13 H 0.056958 + 14 H 0.055958 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0191 + Tot 0.0191 + Quadrupole Moments (Debye-Ang) + XX -27.2024 XY 0.0928 YY -26.7082 + XZ -0.0000 YZ 0.0000 ZZ -26.6109 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0118 XYZ -0.1753 + YYZ -0.8232 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2929 + Hexadecapole Moments (Debye-Ang^3) + XXXX -384.0130 XXXY -2.3491 XXYY -73.6717 + XYYY -7.2298 YYYY -72.7854 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1135 XYZZ -2.2214 YYZZ -24.6920 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3639 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001929 0.0003710 -0.0003710 0.0001929 0.0000599 -0.0000467 + 2 0.0002294 0.0000500 -0.0000500 -0.0002294 0.0000000 0.0000421 + 3 -0.0001232 0.0002082 0.0002082 -0.0001232 0.0000421 -0.0000004 + 7 8 9 10 11 12 + 1 -0.0000417 0.0001530 0.0000030 -0.0000030 -0.0001530 0.0000417 + 2 -0.0000094 -0.0000509 0.0000277 -0.0000277 0.0000509 0.0000094 + 3 0.0000526 -0.0001407 -0.0000385 -0.0000385 -0.0001407 0.0000526 + 13 14 + 1 -0.0000599 0.0000467 + 2 -0.0000000 -0.0000421 + 3 0.0000421 -0.0000004 + Max gradient component = 3.710E-04 + RMS gradient = 1.292E-04 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8480944623 -0.0619119437 -0.3047465128 + 2 C 0.5992761663 0.4977834310 0.4045081379 + 3 C -0.5992700976 -0.4977591513 0.4045182700 + 4 C -1.8480886470 0.0619220887 -0.3047470898 + 5 H 2.6582862828 0.6611890973 -0.2792894037 + 6 H 1.6290761698 -0.2913626577 -1.3434516105 + 7 H 2.1897310977 -0.9722927253 0.1790114980 + 8 H 0.3058747465 1.4239264347 -0.0849930893 + 9 H 0.8611923284 0.7540654145 1.4287285555 + 10 H -0.8611858919 -0.7540207161 1.4287438891 + 11 H -0.3058688548 -1.4239119136 -0.0849645991 + 12 H -2.1897253736 0.9723122671 0.1789931729 + 13 H -2.6582803149 -0.6611786188 -0.2792756728 + 14 H -1.6290706035 0.2913525225 -1.3434567217 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461235308 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002968 0.019547 0.077593 0.083424 0.083588 0.113605 + 0.134375 0.161616 0.173672 0.197650 0.223606 0.300927 + 0.349877 0.351683 0.351958 0.352819 0.364075 0.561405 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000295 + Step Taken. Stepsize is 0.024109 + + Maximum Tolerance Cnvgd? + Gradient 0.000517 0.000300 NO + Displacement 0.015772 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.025087 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8478861075 -0.0626237828 -0.3048958520 + 2 C 0.5992388204 0.4975443795 0.4044341875 + 3 C -0.5992327517 -0.4975201007 0.4044443134 + 4 C -1.8478802925 0.0626339253 -0.3048964437 + 5 H 2.6564419886 0.6624281739 -0.2841341379 + 6 H 1.6274532234 -0.2970389602 -1.3422064135 + 7 H 2.1924649677 -0.9701914372 0.1820375518 + 8 H 0.3055998997 1.4240799869 -0.0842115588 + 9 H 0.8615640883 0.7531856116 1.4287438418 + 10 H -0.8615576513 -0.7531409162 1.4287591550 + 11 H -0.3055940072 -1.4240654495 -0.0841830674 + 12 H -2.1924592399 0.9702110404 0.1820192651 + 13 H -2.6564360225 -0.6624177879 -0.2841203798 + 14 H -1.6274476598 0.2970288462 -1.3422116381 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.49184094 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541447 + C ( 3) 2.584703 1.557719 + C ( 4) 3.697888 2.584703 1.541447 + H ( 5) 1.086229 2.175637 3.524066 4.544128 + H ( 6) 1.086073 2.177003 2.837096 3.644629 1.760373 + H ( 7) 1.086056 2.177631 2.840151 4.198598 1.760124 1.759458 + H ( 8) 2.153517 1.087873 2.179462 2.557286 2.479222 2.508405 + H ( 9) 2.154967 1.087831 2.178849 3.289903 2.482695 3.060674 + H ( 10) 3.289903 2.178849 1.087831 2.154967 4.161029 3.752526 + H ( 11) 2.557286 2.179462 1.087873 2.153517 3.628649 2.566999 + H ( 12) 4.198598 2.840151 2.177631 1.086056 4.880970 4.303594 + H ( 13) 4.544128 3.524066 2.175637 1.086229 5.475572 4.427726 + H ( 14) 3.644629 2.837095 2.177003 1.086073 4.427726 3.308670 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060014 + H ( 9) 2.509104 1.745918 + H ( 10) 3.305825 2.896831 2.288704 + H ( 11) 2.552876 2.912987 2.896831 1.745918 + H ( 12) 4.795073 2.552876 3.305825 2.509104 3.060014 + H ( 13) 4.880970 3.628649 4.161029 2.482695 2.479222 1.760124 + H ( 14) 4.303593 2.566999 3.752526 3.060674 2.508406 1.759458 + H ( 13) + H ( 14) 1.760373 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3304888500 1.82e-01 + 2 -155.4366155113 1.09e-02 + 3 -155.4597294969 2.83e-03 + 4 -155.4612172451 3.34e-04 + 5 -155.4612370024 1.83e-05 + 6 -155.4612370701 3.27e-06 + 7 -155.4612370719 3.69e-07 + 8 -155.4612370720 5.36e-08 + 9 -155.4612370720 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.22s wall 1.00s + SCF energy in the final basis set = -155.4612370720 + Total energy in the final basis set = -155.4612370720 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0250 -0.9421 -0.8293 -0.7569 + -0.5998 -0.5693 -0.5520 -0.5223 -0.4796 -0.4795 -0.4312 -0.4248 + -0.4143 + -- Virtual -- + 0.5984 0.6133 0.6359 0.6812 0.6912 0.7130 0.7436 0.7514 + 0.7752 0.7890 0.7914 0.8226 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176581 + 2 C -0.096932 + 3 C -0.096932 + 4 C -0.176581 + 5 H 0.056957 + 6 H 0.055951 + 7 H 0.056210 + 8 H 0.052338 + 9 H 0.052057 + 10 H 0.052057 + 11 H 0.052338 + 12 H 0.056210 + 13 H 0.056957 + 14 H 0.055951 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0195 + Tot 0.0195 + Quadrupole Moments (Debye-Ang) + XX -27.2022 XY 0.0903 YY -26.7075 + XZ -0.0000 YZ 0.0000 ZZ -26.6119 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0126 XYZ -0.1822 + YYZ -0.8262 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2804 + Hexadecapole Moments (Debye-Ang^3) + XXXX -383.9668 XXXY -2.3060 XXYY -73.6497 + XYYY -7.1455 YYYY -72.7814 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.0956 XYZZ -2.2102 YYZZ -24.6850 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3868 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001371 0.0001778 -0.0001778 0.0001371 0.0000169 -0.0000424 + 2 0.0001034 -0.0000259 0.0000259 -0.0001034 0.0000201 0.0000103 + 3 -0.0000393 0.0000626 0.0000626 -0.0000393 0.0000215 -0.0000035 + 7 8 9 10 11 12 + 1 -0.0000112 0.0000629 0.0000053 -0.0000053 -0.0000629 0.0000112 + 2 -0.0000062 -0.0000151 -0.0000026 0.0000026 0.0000151 0.0000062 + 3 0.0000363 -0.0000689 -0.0000087 -0.0000087 -0.0000689 0.0000363 + 13 14 + 1 -0.0000169 0.0000424 + 2 -0.0000201 -0.0000103 + 3 0.0000215 -0.0000035 + Max gradient component = 1.778E-04 + RMS gradient = 6.204E-05 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8478861075 -0.0626237828 -0.3048958520 + 2 C 0.5992388204 0.4975443795 0.4044341875 + 3 C -0.5992327517 -0.4975201007 0.4044443134 + 4 C -1.8478802925 0.0626339253 -0.3048964437 + 5 H 2.6564419886 0.6624281739 -0.2841341379 + 6 H 1.6274532234 -0.2970389602 -1.3422064135 + 7 H 2.1924649677 -0.9701914372 0.1820375518 + 8 H 0.3055998997 1.4240799869 -0.0842115588 + 9 H 0.8615640883 0.7531856116 1.4287438418 + 10 H -0.8615576513 -0.7531409162 1.4287591550 + 11 H -0.3055940072 -1.4240654495 -0.0841830674 + 12 H -2.1924592399 0.9702110404 0.1820192651 + 13 H -2.6564360225 -0.6624177879 -0.2841203798 + 14 H -1.6274476598 0.2970288462 -1.3422116381 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461237072 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003108 0.018233 0.076066 0.083410 0.083549 0.113100 + 0.131638 0.162727 0.171759 0.198913 0.223907 0.311134 + 0.349704 0.351803 0.351988 0.353167 0.364687 0.465576 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000048 + Step Taken. Stepsize is 0.004354 + + Maximum Tolerance Cnvgd? + Gradient 0.000189 0.000300 YES + Displacement 0.003184 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003874 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8481400397 -0.0627002930 -0.3050145677 + 2 C 0.5992572788 0.4974859500 0.4043849801 + 3 C -0.5992512101 -0.4974616720 0.4043951041 + 4 C -1.8481342249 0.0627104336 -0.3050151610 + 5 H 2.6565198347 0.6625250479 -0.2847217748 + 6 H 1.6278747381 -0.2976612506 -1.3422308032 + 7 H 2.1930384837 -0.9699689709 0.1821903106 + 8 H 0.3054056828 1.4242775119 -0.0836122282 + 9 H 0.8617354710 0.7527206370 1.4287717108 + 10 H -0.8617290337 -0.7526759431 1.4287870136 + 11 H -0.3053997899 -1.4242629622 -0.0835837337 + 12 H -2.1930327545 0.9699885786 0.1821720269 + 13 H -2.6565138696 -0.6625146722 -0.2847080127 + 14 H -1.6278691754 0.2976511344 -1.3422360413 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.48275267 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541676 + C ( 3) 2.584957 1.557672 + C ( 4) 3.698401 2.584957 1.541676 + H ( 5) 1.086205 2.175876 3.524272 4.544458 + H ( 6) 1.086067 2.177379 2.837378 3.645315 1.760225 + H ( 7) 1.086029 2.177828 2.840690 4.199390 1.760073 1.759337 + H ( 8) 2.154101 1.087857 2.179366 2.557463 2.479607 2.509605 + H ( 9) 2.154976 1.087845 2.178712 3.290217 2.483032 3.060838 + H ( 10) 3.290217 2.178712 1.087845 2.154976 4.161368 3.752826 + H ( 11) 2.557463 2.179366 1.087857 2.154101 3.628789 2.567289 + H ( 12) 4.199390 2.840690 2.177828 1.086029 4.881668 4.304657 + H ( 13) 4.544458 3.524272 2.175876 1.086205 5.475770 4.428031 + H ( 14) 3.645315 2.837378 2.177379 1.086067 4.428031 3.309723 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060429 + H ( 9) 2.508783 1.745794 + H ( 10) 3.306482 2.896322 2.288351 + H ( 11) 2.553275 2.913291 2.896322 1.745794 + H ( 12) 4.795942 2.553275 3.306482 2.508783 3.060429 + H ( 13) 4.881668 3.628789 4.161368 2.483032 2.479607 1.760073 + H ( 14) 4.304657 2.567289 3.752826 3.060838 2.509605 1.759337 + H ( 13) + H ( 14) 1.760226 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3299927398 1.82e-01 + 2 -155.4366133864 1.09e-02 + 3 -155.4597294624 2.83e-03 + 4 -155.4612174799 3.34e-04 + 5 -155.4612372491 1.83e-05 + 6 -155.4612373168 3.28e-06 + 7 -155.4612373187 3.69e-07 + 8 -155.4612373187 5.36e-08 + 9 -155.4612373187 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4612373187 + Total energy in the final basis set = -155.4612373187 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0249 -0.9420 -0.8293 -0.7569 + -0.5997 -0.5693 -0.5520 -0.5223 -0.4796 -0.4795 -0.4312 -0.4248 + -0.4144 + -- Virtual -- + 0.5984 0.6132 0.6360 0.6811 0.6911 0.7129 0.7436 0.7515 + 0.7751 0.7889 0.7914 0.8227 0.8486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176599 + 2 C -0.096929 + 3 C -0.096929 + 4 C -0.176599 + 5 H 0.056962 + 6 H 0.055948 + 7 H 0.056219 + 8 H 0.052349 + 9 H 0.052049 + 10 H 0.052049 + 11 H 0.052349 + 12 H 0.056219 + 13 H 0.056962 + 14 H 0.055948 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0197 + Tot 0.0197 + Quadrupole Moments (Debye-Ang) + XX -27.2003 XY 0.0888 YY -26.7070 + XZ -0.0000 YZ 0.0000 ZZ -26.6124 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0146 XYZ -0.1826 + YYZ -0.8250 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2763 + Hexadecapole Moments (Debye-Ang^3) + XXXX -384.0494 XXXY -2.3010 XXYY -73.6645 + XYYY -7.1343 YYYY -72.7747 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1094 XYZZ -2.2088 YYZZ -24.6865 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3943 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000006 0.0000445 -0.0000445 -0.0000006 0.0000083 -0.0000019 + 2 0.0000262 0.0000132 -0.0000132 -0.0000262 -0.0000052 0.0000009 + 3 -0.0000323 0.0000413 0.0000413 -0.0000323 -0.0000063 0.0000016 + 7 8 9 10 11 12 + 1 -0.0000024 0.0000158 0.0000043 -0.0000043 -0.0000158 0.0000024 + 2 0.0000080 -0.0000124 -0.0000018 0.0000018 0.0000124 -0.0000080 + 3 0.0000031 -0.0000052 -0.0000022 -0.0000022 -0.0000052 0.0000031 + 13 14 + 1 -0.0000083 0.0000019 + 2 0.0000052 -0.0000009 + 3 -0.0000063 0.0000016 + Max gradient component = 4.448E-05 + RMS gradient = 1.728E-05 + Gradient time: CPU 1.46 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8481400397 -0.0627002930 -0.3050145677 + 2 C 0.5992572788 0.4974859500 0.4043849801 + 3 C -0.5992512101 -0.4974616720 0.4043951041 + 4 C -1.8481342249 0.0627104336 -0.3050151610 + 5 H 2.6565198347 0.6625250479 -0.2847217748 + 6 H 1.6278747381 -0.2976612506 -1.3422308032 + 7 H 2.1930384837 -0.9699689709 0.1821903106 + 8 H 0.3054056828 1.4242775119 -0.0836122282 + 9 H 0.8617354710 0.7527206370 1.4287717108 + 10 H -0.8617290337 -0.7526759431 1.4287870136 + 11 H -0.3053997899 -1.4242629622 -0.0835837337 + 12 H -2.1930327545 0.9699885786 0.1821720269 + 13 H -2.6565138696 -0.6625146722 -0.2847080127 + 14 H -1.6278691754 0.2976511344 -1.3422360413 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461237319 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + 20 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003321 0.016960 0.045000 0.074249 0.083441 0.083530 + 0.112163 0.130513 0.164453 0.170275 0.199087 0.225741 + 0.335569 0.350275 0.351717 0.352115 0.352906 0.356740 + 0.367189 0.426105 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000004 + Step Taken. Stepsize is 0.001416 + + Maximum Tolerance Cnvgd? + Gradient 0.000060 0.000300 YES + Displacement 0.001069 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541676 + C ( 3) 2.584957 1.557672 + C ( 4) 3.698401 2.584957 1.541676 + H ( 5) 1.086205 2.175876 3.524272 4.544458 + H ( 6) 1.086067 2.177379 2.837378 3.645315 1.760225 + H ( 7) 1.086029 2.177828 2.840690 4.199390 1.760073 1.759337 + H ( 8) 2.154101 1.087857 2.179366 2.557463 2.479607 2.509605 + H ( 9) 2.154976 1.087845 2.178712 3.290217 2.483032 3.060838 + H ( 10) 3.290217 2.178712 1.087845 2.154976 4.161368 3.752826 + H ( 11) 2.557463 2.179366 1.087857 2.154101 3.628789 2.567289 + H ( 12) 4.199390 2.840690 2.177828 1.086029 4.881668 4.304657 + H ( 13) 4.544458 3.524272 2.175876 1.086205 5.475770 4.428031 + H ( 14) 3.645315 2.837378 2.177379 1.086067 4.428031 3.309723 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060429 + H ( 9) 2.508783 1.745794 + H ( 10) 3.306482 2.896322 2.288351 + H ( 11) 2.553275 2.913291 2.896322 1.745794 + H ( 12) 4.795942 2.553275 3.306482 2.508783 3.060429 + H ( 13) 4.881668 3.628789 4.161368 2.483032 2.479607 1.760073 + H ( 14) 4.304657 2.567289 3.752826 3.060838 2.509605 1.759337 + H ( 13) + H ( 14) 1.760226 + + Final energy is -155.461237318699 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8481400397 -0.0627002930 -0.3050145677 + 2 C 0.5992572788 0.4974859500 0.4043849801 + 3 C -0.5992512101 -0.4974616720 0.4043951041 + 4 C -1.8481342249 0.0627104336 -0.3050151610 + 5 H 2.6565198347 0.6625250479 -0.2847217748 + 6 H 1.6278747381 -0.2976612506 -1.3422308032 + 7 H 2.1930384837 -0.9699689709 0.1821903106 + 8 H 0.3054056828 1.4242775119 -0.0836122282 + 9 H 0.8617354710 0.7527206370 1.4287717108 + 10 H -0.8617290337 -0.7526759431 1.4287870136 + 11 H -0.3053997899 -1.4242629622 -0.0835837337 + 12 H -2.1930327545 0.9699885786 0.1821720269 + 13 H -2.6565138696 -0.6625146722 -0.2847080127 + 14 H -1.6278691754 0.2976511344 -1.3422360413 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087845 +H 1 1.087857 2 106.720721 +C 1 1.541676 2 108.850551 3 117.245040 0 +H 4 1.086029 1 110.755959 2 61.845151 0 +H 4 1.086067 1 110.717996 2 -178.142234 0 +H 4 1.086205 1 110.590094 2 -58.154056 0 +C 1 1.557672 2 109.603306 3 -118.671235 0 +H 8 1.087845 1 109.603307 2 -3.211907 0 +H 8 1.087857 1 109.653825 2 -120.051761 0 +C 8 1.541676 1 113.029446 2 118.394034 0 +H 11 1.086029 8 110.755959 1 -60.183905 0 +H 11 1.086067 8 110.717996 1 59.828710 0 +H 11 1.086205 8 110.590094 1 179.816889 0 +$end + +PES scan, value: -120.0000 energy: -155.4612373187 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541676 + C ( 3) 2.584957 1.557672 + C ( 4) 3.698401 2.584957 1.541676 + H ( 5) 1.086205 2.175876 3.524272 4.544458 + H ( 6) 1.086067 2.177379 2.837378 3.645315 1.760225 + H ( 7) 1.086029 2.177828 2.840690 4.199390 1.760073 1.759337 + H ( 8) 2.154101 1.087857 2.179366 2.557463 2.479607 2.509605 + H ( 9) 2.154976 1.087845 2.178712 3.290217 2.483032 3.060838 + H ( 10) 3.290217 2.178712 1.087845 2.154976 4.161368 3.752826 + H ( 11) 2.557463 2.179366 1.087857 2.154101 3.628789 2.567289 + H ( 12) 4.199390 2.840690 2.177828 1.086029 4.881668 4.304657 + H ( 13) 4.544458 3.524272 2.175876 1.086205 5.475770 4.428031 + H ( 14) 3.645315 2.837378 2.177379 1.086067 4.428031 3.309723 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060429 + H ( 9) 2.508783 1.745794 + H ( 10) 3.306482 2.896322 2.288351 + H ( 11) 2.553275 2.913291 2.896322 1.745794 + H ( 12) 4.795942 2.553275 3.306482 2.508783 3.060429 + H ( 13) 4.881668 3.628789 4.161368 2.483032 2.479607 1.760073 + H ( 14) 4.304657 2.567289 3.752826 3.060838 2.509605 1.759337 + H ( 13) + H ( 14) 1.760226 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3299927409 1.82e-01 + 2 -155.4366133875 1.09e-02 + 3 -155.4597294635 2.83e-03 + 4 -155.4612174810 3.34e-04 + 5 -155.4612372502 1.83e-05 + 6 -155.4612373179 3.28e-06 + 7 -155.4612373198 3.69e-07 + 8 -155.4612373198 5.36e-08 + 9 -155.4612373198 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4612373198 + Total energy in the final basis set = -155.4612373198 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0249 -0.9420 -0.8293 -0.7569 + -0.5997 -0.5693 -0.5520 -0.5223 -0.4796 -0.4795 -0.4312 -0.4248 + -0.4144 + -- Virtual -- + 0.5984 0.6132 0.6360 0.6811 0.6911 0.7129 0.7436 0.7515 + 0.7751 0.7889 0.7914 0.8227 0.8486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176599 + 2 C -0.096929 + 3 C -0.096929 + 4 C -0.176599 + 5 H 0.056962 + 6 H 0.055948 + 7 H 0.056219 + 8 H 0.052349 + 9 H 0.052049 + 10 H 0.052049 + 11 H 0.052349 + 12 H 0.056219 + 13 H 0.056962 + 14 H 0.055948 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0197 + Tot 0.0197 + Quadrupole Moments (Debye-Ang) + XX -27.2003 XY 0.0888 YY -26.7070 + XZ -0.0000 YZ 0.0000 ZZ -26.6124 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0146 XYZ -0.1826 + YYZ -0.8250 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2763 + Hexadecapole Moments (Debye-Ang^3) + XXXX -384.0494 XXXY -2.3010 XXYY -73.6645 + XYYY -7.1343 YYYY -72.7747 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1094 XYZZ -2.2088 YYZZ -24.6865 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3943 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000006 0.0000445 -0.0000445 -0.0000006 0.0000083 -0.0000019 + 2 0.0000262 0.0000132 -0.0000132 -0.0000262 -0.0000052 0.0000009 + 3 -0.0000323 0.0000413 0.0000413 -0.0000323 -0.0000063 0.0000016 + 7 8 9 10 11 12 + 1 -0.0000024 0.0000158 0.0000043 -0.0000043 -0.0000158 0.0000024 + 2 0.0000080 -0.0000124 -0.0000018 0.0000018 0.0000124 -0.0000080 + 3 0.0000031 -0.0000052 -0.0000022 -0.0000022 -0.0000052 0.0000031 + 13 14 + 1 -0.0000083 0.0000019 + 2 0.0000052 -0.0000009 + 3 -0.0000063 0.0000016 + Max gradient component = 4.448E-05 + RMS gradient = 1.728E-05 + Gradient time: CPU 1.57 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8481400397 -0.0627002930 -0.3050145677 + 2 C 0.5992572788 0.4974859500 0.4043849801 + 3 C -0.5992512101 -0.4974616720 0.4043951041 + 4 C -1.8481342249 0.0627104336 -0.3050151610 + 5 H 2.6565198347 0.6625250479 -0.2847217748 + 6 H 1.6278747381 -0.2976612506 -1.3422308032 + 7 H 2.1930384837 -0.9699689709 0.1821903106 + 8 H 0.3054056828 1.4242775119 -0.0836122282 + 9 H 0.8617354710 0.7527206370 1.4287717108 + 10 H -0.8617290337 -0.7526759431 1.4287870136 + 11 H -0.3053997899 -1.4242629622 -0.0835837337 + 12 H -2.1930327545 0.9699885786 0.1821720269 + 13 H -2.6565138696 -0.6625146722 -0.2847080127 + 14 H -1.6278691754 0.2976511344 -1.3422360413 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461237320 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -105.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053566 0.068090 0.078259 + 0.078259 0.083305 0.083305 0.083407 0.083407 0.104042 + 0.104042 0.121349 0.132382 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219528 0.219528 0.270091 + 0.283710 0.283710 0.350615 0.350615 0.350628 0.350628 + 0.352549 0.352549 0.352712 0.352712 0.352755 0.352755 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03463778 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03174241 + Step Taken. Stepsize is 0.253369 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253369 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.886459 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7820519336 -0.0445021905 -0.3535119839 + 2 C 0.6143025671 0.4786821185 0.5063487595 + 3 C -0.6142964625 -0.4786558119 0.5063585120 + 4 C -1.7820461346 0.0445113668 -0.3535122387 + 5 H 2.5975671024 0.6728416734 -0.3671666630 + 6 H 1.4601470298 -0.2131603954 -1.3769750504 + 7 H 2.1609029478 -0.9825073208 0.0415784582 + 8 H 0.3503127846 1.4135728990 0.0166967677 + 9 H 0.8788770080 0.7232562266 1.5327969751 + 10 H -0.8788705388 -0.7232094668 1.5328116955 + 11 H -0.3503068559 -1.4135563507 0.0167250572 + 12 H -2.1608972834 0.9825241543 0.0415598948 + 13 H -2.5975611387 -0.6728329554 -0.3671526811 + 14 H -1.4601414887 0.2131495824 -1.3769786793 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.92869252 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541662 + C ( 3) 2.582703 1.557547 + C ( 4) 3.565209 2.582703 1.541662 + H ( 5) 1.086201 2.175791 3.522082 4.424477 + H ( 6) 1.086069 2.177385 2.814383 3.409646 1.760238 + H ( 7) 1.086038 2.177856 2.858604 4.093618 1.760093 1.759332 + H ( 8) 2.076756 1.087874 2.179626 2.560925 2.397120 2.412533 + H ( 9) 2.227855 1.087847 2.174336 3.331572 2.562479 3.111515 + H ( 10) 3.331572 2.174336 1.087847 2.227855 4.200535 3.768025 + H ( 11) 2.560925 2.179626 1.087874 2.076756 3.631858 2.580909 + H ( 12) 4.093619 2.858605 2.177856 1.086038 4.786015 4.068644 + H ( 13) 4.424477 3.522082 2.175791 1.086201 5.366582 4.206666 + H ( 14) 3.409646 2.814382 2.177385 1.086069 4.206666 2.951241 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.003341 + H ( 9) 2.603258 1.747706 + H ( 10) 3.395767 2.894017 2.276387 + H ( 11) 2.548057 2.912650 2.894017 1.747706 + H ( 12) 4.747558 2.548058 3.395767 2.603258 3.003341 + H ( 13) 4.786015 3.631858 4.200535 2.562479 2.397120 1.760093 + H ( 14) 4.068644 2.580909 3.768025 3.111515 2.412533 1.759332 + H ( 13) + H ( 14) 1.760238 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3329460648 1.82e-01 + 2 -155.4318463951 1.09e-02 + 3 -155.4549870654 2.83e-03 + 4 -155.4564807897 3.30e-04 + 5 -155.4565000618 1.88e-05 + 6 -155.4565001368 3.28e-06 + 7 -155.4565001388 5.16e-07 + 8 -155.4565001388 8.44e-08 + 9 -155.4565001388 8.49e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4565001388 + Total energy in the final basis set = -155.4565001388 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0366 -11.0362 -11.0320 -11.0320 -1.0256 -0.9412 -0.8308 -0.7559 + -0.6003 -0.5692 -0.5526 -0.5191 -0.4898 -0.4737 -0.4335 -0.4235 + -0.4085 + -- Virtual -- + 0.5872 0.6229 0.6255 0.6842 0.7041 0.7082 0.7432 0.7533 + 0.7776 0.7794 0.7902 0.8143 0.8621 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.175677 + 2 C -0.098002 + 3 C -0.098002 + 4 C -0.175677 + 5 H 0.056877 + 6 H 0.057398 + 7 H 0.054488 + 8 H 0.050874 + 9 H 0.054042 + 10 H 0.054042 + 11 H 0.050874 + 12 H 0.054488 + 13 H 0.056877 + 14 H 0.057398 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0262 + Tot 0.0262 + Quadrupole Moments (Debye-Ang) + XX -27.3225 XY 0.2060 YY -26.7857 + XZ -0.0000 YZ 0.0000 ZZ -26.4540 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7303 XYZ -0.2198 + YYZ -1.3069 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.2412 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.9264 XXXY -4.4386 XXYY -69.7050 + XYYY -9.0491 YYYY -71.0618 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8137 XYZZ -2.3970 YYZZ -26.3887 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -79.4349 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0073034 0.0089553 -0.0089553 0.0073034 -0.0000325 0.0019038 + 2 0.0077601 -0.0089323 0.0089327 -0.0077604 -0.0000089 -0.0008240 + 3 -0.0131664 0.0178854 0.0178852 -0.0131663 0.0001014 -0.0010984 + 7 8 9 10 11 12 + 1 -0.0017808 0.0084814 -0.0097987 0.0097987 -0.0084814 0.0017808 + 2 0.0006655 -0.0033537 0.0039334 -0.0039333 0.0033536 -0.0006655 + 3 0.0015362 -0.0081311 0.0028730 0.0028731 -0.0081312 0.0015362 + 13 14 + 1 0.0000325 -0.0019038 + 2 0.0000089 0.0008240 + 3 0.0001014 -0.0010984 + Max gradient component = 1.789E-02 + RMS gradient = 7.062E-03 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7820519336 -0.0445021905 -0.3535119839 + 2 C 0.6143025671 0.4786821185 0.5063487595 + 3 C -0.6142964625 -0.4786558119 0.5063585120 + 4 C -1.7820461346 0.0445113668 -0.3535122387 + 5 H 2.5975671024 0.6728416734 -0.3671666630 + 6 H 1.4601470298 -0.2131603954 -1.3769750504 + 7 H 2.1609029478 -0.9825073208 0.0415784582 + 8 H 0.3503127846 1.4135728990 0.0166967677 + 9 H 0.8788770080 0.7232562266 1.5327969751 + 10 H -0.8788705388 -0.7232094668 1.5328116955 + 11 H -0.3503068559 -1.4135563507 0.0167250572 + 12 H -2.1608972834 0.9825241543 0.0415598948 + 13 H -2.5975611387 -0.6728329554 -0.3671526811 + 14 H -1.4601414887 0.2131495824 -1.3769786793 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.456500139 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.483 -105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.932929 0.045000 0.045000 0.061847 0.068090 0.078259 + 0.078339 0.083305 0.083306 0.083407 0.083853 0.104042 + 0.104046 0.132382 0.148354 0.160000 0.186028 0.219528 + 0.219539 0.270096 0.283710 0.284025 0.350615 0.350622 + 0.350628 0.351342 0.352549 0.352549 0.352712 0.352731 + 0.352755 0.353044 1.082243 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00055335 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00405610 + Step Taken. Stepsize is 0.168032 + + Maximum Tolerance Cnvgd? + Gradient 0.026530 0.000300 NO + Displacement 0.126831 0.001200 NO + Energy change 0.004737 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.176921 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7818156576 -0.0467741141 -0.3553003081 + 2 C 0.6161260155 0.4764182261 0.5093949705 + 3 C -0.6161199104 -0.4763918635 0.5094046752 + 4 C -1.7818098590 0.0467832562 -0.3553006091 + 5 H 2.5956857276 0.6723352065 -0.3750895687 + 6 H 1.4408012170 -0.2060421711 -1.3734734270 + 7 H 2.1722963081 -0.9878186319 0.0225059509 + 8 H 0.3232996424 1.4172052141 0.0454171582 + 9 H 0.9186751312 0.7115417613 1.5263126095 + 10 H -0.9186686672 -0.7114951396 1.5263271066 + 11 H -0.3232937031 -1.4171880938 0.0454454993 + 12 H -2.1722906338 0.9878351005 0.0224872724 + 13 H -2.5956797742 -0.6723266337 -0.3750755795 + 14 H -1.4407956812 0.2060314125 -1.3734769269 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.88371122 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542809 + C ( 3) 2.585030 1.557651 + C ( 4) 3.564853 2.585030 1.542809 + H ( 5) 1.086229 2.177006 3.523861 4.422010 + H ( 6) 1.085511 2.165880 2.801650 3.389073 1.761271 + H ( 7) 1.086636 2.191510 2.876438 4.104643 1.758821 1.759266 + H ( 8) 2.105013 1.089083 2.164140 2.543642 2.428044 2.428372 + H ( 9) 2.204659 1.086711 2.191092 3.357825 2.535593 3.085990 + H ( 10) 3.357825 2.191092 1.086711 2.204659 4.228600 3.772456 + H ( 11) 2.543642 2.164140 1.089083 2.105013 3.614332 2.567535 + H ( 12) 4.104643 2.876438 2.191510 1.086636 4.794915 4.053206 + H ( 13) 4.422010 3.523861 2.177006 1.086229 5.362685 4.184184 + H ( 14) 3.389073 2.801650 2.165880 1.085511 4.184184 2.910911 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.033719 + H ( 9) 2.592456 1.745132 + H ( 10) 3.448463 2.875230 2.323976 + H ( 11) 2.532361 2.907210 2.875230 1.745132 + H ( 12) 4.772698 2.532362 3.448463 2.592456 3.033719 + H ( 13) 4.794914 3.614332 4.228600 2.535593 2.428043 1.758821 + H ( 14) 4.053206 2.567535 3.772456 3.085990 2.428373 1.759266 + H ( 13) + H ( 14) 1.761271 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3284010382 1.81e-01 + 2 -155.4343792744 1.09e-02 + 3 -155.4575513404 2.83e-03 + 4 -155.4590452473 3.32e-04 + 5 -155.4590648812 1.85e-05 + 6 -155.4590649522 3.20e-06 + 7 -155.4590649540 4.37e-07 + 8 -155.4590649540 6.92e-08 + 9 -155.4590649540 7.89e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4590649540 + Total energy in the final basis set = -155.4590649540 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0370 -11.0367 -11.0321 -11.0321 -1.0254 -0.9409 -0.8308 -0.7562 + -0.6003 -0.5704 -0.5508 -0.5198 -0.4859 -0.4762 -0.4305 -0.4240 + -0.4138 + -- Virtual -- + 0.5895 0.6208 0.6327 0.6812 0.6978 0.7099 0.7406 0.7548 + 0.7777 0.7802 0.7896 0.8161 0.8589 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176179 + 2 C -0.097438 + 3 C -0.097438 + 4 C -0.176179 + 5 H 0.057114 + 6 H 0.056717 + 7 H 0.055231 + 8 H 0.050924 + 9 H 0.053632 + 10 H 0.053632 + 11 H 0.050924 + 12 H 0.055231 + 13 H 0.057114 + 14 H 0.056717 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0215 + Tot 0.0215 + Quadrupole Moments (Debye-Ang) + XX -27.2092 XY 0.1398 YY -26.7580 + XZ -0.0000 YZ 0.0000 ZZ -26.5798 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5838 XYZ -0.1810 + YYZ -1.3040 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.3283 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.3290 XXXY -4.4773 XXYY -69.5868 + XYYY -8.9930 YYYY -70.8051 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.9482 XYZZ -2.2166 YYZZ -26.4873 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -79.9950 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0030127 0.0081304 -0.0081304 0.0030127 0.0002486 -0.0002806 + 2 0.0040514 -0.0092411 0.0092414 -0.0040516 -0.0002257 -0.0000271 + 3 -0.0074139 0.0128093 0.0128091 -0.0074138 0.0002221 0.0003266 + 7 8 9 10 11 12 + 1 0.0004671 0.0026951 -0.0052873 0.0052873 -0.0026951 -0.0004671 + 2 -0.0001069 -0.0020723 0.0041767 -0.0041767 0.0020721 0.0001069 + 3 -0.0001071 -0.0061239 0.0002870 0.0002870 -0.0061240 -0.0001071 + 13 14 + 1 -0.0002486 0.0002806 + 2 0.0002257 0.0000271 + 3 0.0002220 0.0003266 + Max gradient component = 1.281E-02 + RMS gradient = 4.836E-03 + Gradient time: CPU 1.32 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7818156576 -0.0467741141 -0.3553003081 + 2 C 0.6161260155 0.4764182261 0.5093949705 + 3 C -0.6161199104 -0.4763918635 0.5094046752 + 4 C -1.7818098590 0.0467832562 -0.3553006091 + 5 H 2.5956857276 0.6723352065 -0.3750895687 + 6 H 1.4408012170 -0.2060421711 -1.3734734270 + 7 H 2.1722963081 -0.9878186319 0.0225059509 + 8 H 0.3232996424 1.4172052141 0.0454171582 + 9 H 0.9186751312 0.7115417613 1.5263126095 + 10 H -0.9186686672 -0.7114951396 1.5263271066 + 11 H -0.3232937031 -1.4171880938 0.0454454993 + 12 H -2.1722906338 0.9878351005 0.0224872724 + 13 H -2.5956797742 -0.6723266337 -0.3750755795 + 14 H -1.4407956812 0.2060314125 -1.3734769269 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459064954 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.002 -105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.913818 0.031726 0.045000 0.045000 0.068090 0.078259 + 0.078271 0.083305 0.083306 0.083407 0.084156 0.104016 + 0.104042 0.131670 0.132382 0.159990 0.160000 0.216160 + 0.219528 0.222139 0.270220 0.283710 0.289159 0.350613 + 0.350615 0.350628 0.352024 0.352549 0.352550 0.352712 + 0.352733 0.352755 0.358691 1.113741 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000021 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00334609 + Calculated Step too Large. Step scaled by 0.988739 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.008585 0.000300 NO + Displacement 0.200082 0.001200 NO + Energy change -0.002565 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.248863 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7804261735 -0.0403543160 -0.3628451597 + 2 C 0.6144656486 0.4778295153 0.5001976114 + 3 C -0.6144595478 -0.4778033438 0.5002073360 + 4 C -1.7804203768 0.0403633130 -0.3628453365 + 5 H 2.5985039543 0.6740975697 -0.3648293165 + 6 H 1.4525743451 -0.1831991469 -1.3883918441 + 7 H 2.1553720008 -0.9894843527 0.0086348113 + 8 H 0.3019531123 1.4386142235 0.0944015922 + 9 H 0.9616949068 0.6709352697 1.5125995987 + 10 H -0.9616884499 -0.6708889413 1.5126132897 + 11 H -0.3019471572 -1.4385961294 0.0944303304 + 12 H -2.1553662945 0.9895005766 0.0086160780 + 13 H -2.5984980230 -0.6740887663 -0.3648152613 + 14 H -1.4525688216 0.1831880580 -1.3883949059 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.92672439 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540396 + C ( 3) 2.582963 1.556757 + C ( 4) 3.561761 2.582963 1.540396 + H ( 5) 1.086138 2.173293 3.521122 4.424545 + H ( 6) 1.086111 2.169367 2.815356 3.399115 1.759486 + H ( 7) 1.086015 2.183812 2.859271 4.085223 1.761632 1.759461 + H ( 8) 2.140632 1.088780 2.162671 2.549600 2.463640 2.480501 + H ( 9) 2.166460 1.087573 2.197453 3.381436 2.490762 3.063700 + H ( 10) 3.381436 2.197453 1.087573 2.166460 4.243672 3.805567 + H ( 11) 2.549600 2.162671 1.088780 2.140632 3.617597 2.617848 + H ( 12) 4.085223 2.859271 2.183812 1.086015 4.778935 4.042783 + H ( 13) 4.424545 3.521122 2.173293 1.086138 5.369026 4.207121 + H ( 14) 3.399115 2.815356 2.169367 1.086111 4.207121 2.928156 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055844 + H ( 9) 2.538458 1.742376 + H ( 10) 3.475560 2.838682 2.345186 + H ( 11) 2.499496 2.939904 2.838682 1.742376 + H ( 12) 4.743295 2.499496 3.475561 2.538458 3.055844 + H ( 13) 4.778935 3.617597 4.243672 2.490762 2.463640 1.761632 + H ( 14) 4.042782 2.617848 3.805566 3.063700 2.480501 1.759461 + H ( 13) + H ( 14) 1.759486 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000040 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3341218994 1.82e-01 + 2 -155.4365794811 1.09e-02 + 3 -155.4597360782 2.83e-03 + 4 -155.4612245224 3.37e-04 + 5 -155.4612447120 1.82e-05 + 6 -155.4612447802 3.12e-06 + 7 -155.4612447819 3.79e-07 + 8 -155.4612447819 5.45e-08 + 9 -155.4612447819 6.83e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 0.00s + SCF energy in the final basis set = -155.4612447819 + Total energy in the final basis set = -155.4612447819 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0370 -11.0320 -11.0320 -1.0258 -0.9416 -0.8306 -0.7561 + -0.5983 -0.5748 -0.5506 -0.5187 -0.4832 -0.4782 -0.4286 -0.4256 + -0.4164 + -- Virtual -- + 0.5960 0.6146 0.6382 0.6818 0.6943 0.7098 0.7395 0.7541 + 0.7780 0.7879 0.7921 0.8198 0.8494 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176745 + 2 C -0.096856 + 3 C -0.096856 + 4 C -0.176745 + 5 H 0.057233 + 6 H 0.055971 + 7 H 0.056214 + 8 H 0.051506 + 9 H 0.052676 + 10 H 0.052676 + 11 H 0.051506 + 12 H 0.056214 + 13 H 0.057233 + 14 H 0.055971 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0014 + Tot 0.0014 + Quadrupole Moments (Debye-Ang) + XX -27.1367 XY 0.0884 YY -26.7028 + XZ -0.0000 YZ 0.0000 ZZ -26.6889 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2655 XYZ -0.1686 + YYZ -1.1355 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1058 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.1506 XXXY -4.8164 XXYY -69.5898 + XYYY -9.5710 YYYY -70.4476 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.7690 XYZZ -2.4029 YYZZ -26.6919 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.1100 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001484 0.0048478 -0.0048478 0.0001484 -0.0002115 -0.0006243 + 2 0.0004495 -0.0065213 0.0065214 -0.0004495 0.0002482 0.0003928 + 3 0.0003303 0.0030529 0.0030528 0.0003303 -0.0000996 0.0001216 + 7 8 9 10 11 12 + 1 0.0001836 -0.0008434 -0.0001191 0.0001191 0.0008434 -0.0001836 + 2 -0.0001493 -0.0008180 0.0035139 -0.0035140 0.0008180 0.0001493 + 3 -0.0005062 -0.0020704 -0.0008286 -0.0008285 -0.0020704 -0.0005062 + 13 14 + 1 0.0002115 0.0006243 + 2 -0.0002482 -0.0003928 + 3 -0.0000996 0.0001216 + Max gradient component = 6.521E-03 + RMS gradient = 2.131E-03 + Gradient time: CPU 1.54 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7804261735 -0.0403543160 -0.3628451597 + 2 C 0.6144656486 0.4778295153 0.5001976114 + 3 C -0.6144595478 -0.4778033438 0.5002073360 + 4 C -1.7804203768 0.0403633130 -0.3628453365 + 5 H 2.5985039543 0.6740975697 -0.3648293165 + 6 H 1.4525743451 -0.1831991469 -1.3883918441 + 7 H 2.1553720008 -0.9894843527 0.0086348113 + 8 H 0.3019531123 1.4386142235 0.0944015922 + 9 H 0.9616949068 0.6709352697 1.5125995987 + 10 H -0.9616884499 -0.6708889413 1.5126132897 + 11 H -0.3019471572 -1.4385961294 0.0944303304 + 12 H -2.1553662945 0.9895005766 0.0086160780 + 13 H -2.5984980230 -0.6740887663 -0.3648152613 + 14 H -1.4525688216 0.1831880580 -1.3883949059 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461244782 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.002 -105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.873587 0.019614 0.045000 0.045009 0.068090 0.078259 + 0.078639 0.083305 0.083308 0.083407 0.084198 0.104042 + 0.104654 0.132382 0.145773 0.159998 0.160000 0.160492 + 0.218856 0.219528 0.234695 0.270656 0.283710 0.289551 + 0.350615 0.350628 0.350647 0.352123 0.352549 0.352550 + 0.352712 0.352733 0.352755 0.358656 1.186078 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001606 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00109790 + Step Taken. Stepsize is 0.215495 + + Maximum Tolerance Cnvgd? + Gradient 0.006461 0.000300 NO + Displacement 0.113622 0.001200 NO + Energy change -0.002180 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.195305 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7799071919 -0.0321875417 -0.3709913215 + 2 C 0.6104625765 0.4813194226 0.4939976821 + 3 C -0.6104564801 -0.4812933825 0.4940074690 + 4 C -1.7799013961 0.0321963827 -0.3709913383 + 5 H 2.6064859215 0.6721496805 -0.3526440896 + 6 H 1.4659563475 -0.1583919054 -1.4029223223 + 7 H 2.1406122918 -0.9899986396 -0.0076669687 + 8 H 0.2962904267 1.4578810213 0.1300575191 + 9 H 0.9696642536 0.6298250454 1.5099366903 + 10 H -0.9696578031 -0.6297787912 1.5099495573 + 11 H -0.2962844619 -1.4578622219 0.1300866228 + 12 H -2.1406065546 0.9900145700 -0.0076857334 + 13 H -2.6064800100 -0.6721406092 -0.3526300429 + 14 H -1.4659508332 0.1583804983 -1.4029249003 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.87684409 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542562 + C ( 3) 2.581425 1.554756 + C ( 4) 3.560391 2.581425 1.542562 + H ( 5) 1.086122 2.176540 3.520791 4.432863 + H ( 6) 1.085990 2.177018 2.830918 3.411275 1.758889 + H ( 7) 1.086055 2.181239 2.842330 4.067839 1.760336 1.758826 + H ( 8) 2.161590 1.088499 2.171416 2.567917 2.487444 2.516045 + H ( 9) 2.152358 1.087755 2.182539 3.384547 2.479956 3.058159 + H ( 10) 3.384547 2.182539 1.087755 2.152358 4.237107 3.826127 + H ( 11) 2.567917 2.171416 1.088499 2.161590 3.632638 2.672870 + H ( 12) 4.067839 2.842330 2.181239 1.086055 4.770212 4.033958 + H ( 13) 4.432862 3.520791 2.176540 1.086122 5.383505 4.236955 + H ( 14) 3.411275 2.830918 2.177018 1.085990 4.236955 2.948970 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067997 + H ( 9) 2.509595 1.744470 + H ( 10) 3.479468 2.804470 2.312482 + H ( 11) 2.485224 2.975349 2.804470 1.744470 + H ( 12) 4.716915 2.485224 3.479468 2.509595 3.067997 + H ( 13) 4.770212 3.632638 4.237107 2.479956 2.487444 1.760336 + H ( 14) 4.033958 2.672869 3.826126 3.058159 2.516045 1.758826 + H ( 13) + H ( 14) 1.758889 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3305284074 1.82e-01 + 2 -155.4372693255 1.09e-02 + 3 -155.4604039054 2.83e-03 + 4 -155.4618919474 3.39e-04 + 5 -155.4619122663 1.81e-05 + 6 -155.4619123339 3.09e-06 + 7 -155.4619123356 3.67e-07 + 8 -155.4619123356 5.12e-08 + 9 -155.4619123356 6.47e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.57s wall 0.00s + SCF energy in the final basis set = -155.4619123356 + Total energy in the final basis set = -155.4619123356 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0318 -11.0318 -1.0255 -0.9410 -0.8314 -0.7556 + -0.5965 -0.5770 -0.5502 -0.5179 -0.4830 -0.4784 -0.4325 -0.4227 + -0.4158 + -- Virtual -- + 0.6009 0.6122 0.6379 0.6817 0.6922 0.7079 0.7400 0.7541 + 0.7786 0.7905 0.7920 0.8217 0.8441 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176895 + 2 C -0.096572 + 3 C -0.096572 + 4 C -0.176895 + 5 H 0.057031 + 6 H 0.055697 + 7 H 0.056365 + 8 H 0.052298 + 9 H 0.052077 + 10 H 0.052077 + 11 H 0.052298 + 12 H 0.056365 + 13 H 0.057031 + 14 H 0.055697 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0198 + Tot 0.0198 + Quadrupole Moments (Debye-Ang) + XX -27.1274 XY 0.0400 YY -26.6712 + XZ -0.0000 YZ -0.0000 ZZ -26.7203 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1221 XYZ -0.1824 + YYZ -1.0082 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.8324 + Hexadecapole Moments (Debye-Ang^3) + XXXX -361.8145 XXXY -5.3007 XXYY -69.7096 + XYYY -10.1524 YYYY -70.1779 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.7768 XYZZ -2.6711 YYZZ -26.9444 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.3873 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0012030 -0.0007928 0.0007928 -0.0012030 -0.0000501 -0.0001690 + 2 -0.0016189 -0.0008585 0.0008585 0.0016189 -0.0000262 0.0002745 + 3 0.0017314 -0.0005122 -0.0005122 0.0017314 -0.0001110 0.0002351 + 7 8 9 10 11 12 + 1 0.0004004 -0.0011837 0.0004959 -0.0004959 0.0011837 -0.0004004 + 2 -0.0002439 0.0001325 0.0013584 -0.0013584 -0.0001325 0.0002439 + 3 -0.0005345 -0.0001059 -0.0007029 -0.0007029 -0.0001059 -0.0005345 + 13 14 + 1 0.0000501 0.0001690 + 2 0.0000262 -0.0002745 + 3 -0.0001110 0.0002351 + Max gradient component = 1.731E-03 + RMS gradient = 7.985E-04 + Gradient time: CPU 1.18 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7799071919 -0.0321875417 -0.3709913215 + 2 C 0.6104625765 0.4813194226 0.4939976821 + 3 C -0.6104564801 -0.4812933825 0.4940074690 + 4 C -1.7799013961 0.0321963827 -0.3709913383 + 5 H 2.6064859215 0.6721496805 -0.3526440896 + 6 H 1.4659563475 -0.1583919054 -1.4029223223 + 7 H 2.1406122918 -0.9899986396 -0.0076669687 + 8 H 0.2962904267 1.4578810213 0.1300575191 + 9 H 0.9696642536 0.6298250454 1.5099366903 + 10 H -0.9696578031 -0.6297787912 1.5099495573 + 11 H -0.2962844619 -1.4578622219 0.1300866228 + 12 H -2.1406065546 0.9900145700 -0.0076857334 + 13 H -2.6064800100 -0.6721406092 -0.3526300429 + 14 H -1.4659508332 0.1583804983 -1.4029249003 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461912336 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.838891 0.016846 0.045000 0.045053 0.068090 0.078259 + 0.078411 0.083305 0.083315 0.083407 0.084008 0.104042 + 0.104805 0.132382 0.142177 0.160000 0.160000 0.160000 + 0.160012 0.161156 0.214987 0.219528 0.223588 0.272027 + 0.283710 0.294913 0.350615 0.350628 0.350638 0.351964 + 0.352549 0.352565 0.352712 0.352743 0.352755 0.358059 + 1.240273 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001110 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00017580 + Step Taken. Stepsize is 0.072431 + + Maximum Tolerance Cnvgd? + Gradient 0.005487 0.000300 NO + Displacement 0.038057 0.001200 NO + Energy change -0.000668 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079019 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7808698432 -0.0271520170 -0.3735834047 + 2 C 0.6105961272 0.4824192916 0.4898989125 + 3 C -0.6105900328 -0.4823933366 0.4899087166 + 4 C -1.7808640483 0.0271608094 -0.3735833232 + 5 H 2.6106907032 0.6731912232 -0.3447493177 + 6 H 1.4734553242 -0.1472953251 -1.4084741373 + 7 H 2.1331720251 -0.9879235879 -0.0103899705 + 8 H 0.3022039281 1.4644758893 0.1382301523 + 9 H 0.9697454910 0.6119817726 1.5088348774 + 10 H -0.9697390411 -0.6119355533 1.5088473832 + 11 H -0.3021979606 -1.4644569282 0.1382593773 + 12 H -2.1331662676 0.9879394807 -0.0104087087 + 13 H -2.6106848035 -0.6731819781 -0.3447352323 + 14 H -1.4734498177 0.1472837889 -1.4084765014 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.87271412 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541040 + C ( 3) 2.583011 1.556329 + C ( 4) 3.562148 2.583011 1.541040 + H ( 5) 1.086239 2.175640 3.522596 4.438912 + H ( 6) 1.086249 2.178276 2.838907 3.419361 1.760117 + H ( 7) 1.085868 2.174956 2.834447 4.059801 1.760433 1.759694 + H ( 8) 2.161796 1.087755 2.178800 2.582053 2.487672 2.522287 + H ( 9) 2.147071 1.088120 2.175621 3.383987 2.476332 3.056291 + H ( 10) 3.383987 2.175621 1.088120 2.147071 4.231648 3.833517 + H ( 11) 2.582053 2.178800 1.087755 2.161796 3.645238 2.698193 + H ( 12) 4.059801 2.834447 2.174956 1.085868 4.766029 4.031261 + H ( 13) 4.438912 3.522596 2.175640 1.086239 5.392169 4.253034 + H ( 14) 3.419361 2.838907 2.178276 1.086249 4.253034 2.961592 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064114 + H ( 9) 2.494254 1.746687 + H ( 10) 3.475271 2.794265 2.293376 + H ( 11) 2.486002 2.990644 2.794265 1.746687 + H ( 12) 4.701668 2.486003 3.475271 2.494254 3.064114 + H ( 13) 4.766028 3.645238 4.231649 2.476332 2.487672 1.760433 + H ( 14) 4.031261 2.698192 3.833517 3.056291 2.522287 1.759694 + H ( 13) + H ( 14) 1.760117 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3328650142 1.82e-01 + 2 -155.4373848393 1.09e-02 + 3 -155.4604898465 2.83e-03 + 4 -155.4619760015 3.37e-04 + 5 -155.4619960844 1.81e-05 + 6 -155.4619961517 3.03e-06 + 7 -155.4619961533 3.67e-07 + 8 -155.4619961533 5.15e-08 + 9 -155.4619961533 6.46e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 1.00s + SCF energy in the final basis set = -155.4619961533 + Total energy in the final basis set = -155.4619961533 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0317 -11.0317 -1.0255 -0.9414 -0.8312 -0.7551 + -0.5959 -0.5780 -0.5507 -0.5180 -0.4834 -0.4778 -0.4335 -0.4223 + -0.4152 + -- Virtual -- + 0.6021 0.6130 0.6365 0.6826 0.6934 0.7072 0.7399 0.7528 + 0.7784 0.7920 0.7924 0.8225 0.8430 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176907 + 2 C -0.096550 + 3 C -0.096550 + 4 C -0.176907 + 5 H 0.057046 + 6 H 0.055653 + 7 H 0.056349 + 8 H 0.052589 + 9 H 0.051820 + 10 H 0.051820 + 11 H 0.052589 + 12 H 0.056349 + 13 H 0.057046 + 14 H 0.055653 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0268 + Tot 0.0268 + Quadrupole Moments (Debye-Ang) + XX -27.1405 XY 0.0470 YY -26.6639 + XZ -0.0000 YZ -0.0000 ZZ -26.7210 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0373 XYZ -0.2009 + YYZ -0.9571 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6932 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.2573 XXXY -5.5793 XXYY -69.8296 + XYYY -10.5276 YYYY -70.0185 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8346 XYZZ -2.8576 YYZZ -27.0019 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.2988 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008320 -0.0010066 0.0010066 -0.0008320 0.0000869 -0.0002318 + 2 -0.0009994 0.0018618 -0.0018619 0.0009995 0.0000277 0.0001902 + 3 0.0022453 -0.0021703 -0.0021703 0.0022453 0.0000383 -0.0000086 + 7 8 9 10 11 12 + 1 -0.0000975 -0.0001238 0.0004354 -0.0004354 0.0001238 0.0000975 + 2 -0.0000378 -0.0000648 0.0001614 -0.0001614 0.0000648 0.0000378 + 3 0.0000012 0.0000661 -0.0001720 -0.0001720 0.0000661 0.0000012 + 13 14 + 1 -0.0000869 0.0002318 + 2 -0.0000277 -0.0001902 + 3 0.0000383 -0.0000086 + Max gradient component = 2.245E-03 + RMS gradient = 8.811E-04 + Gradient time: CPU 1.43 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7808698432 -0.0271520170 -0.3735834047 + 2 C 0.6105961272 0.4824192916 0.4898989125 + 3 C -0.6105900328 -0.4823933366 0.4899087166 + 4 C -1.7808640483 0.0271608094 -0.3735833232 + 5 H 2.6106907032 0.6731912232 -0.3447493177 + 6 H 1.4734553242 -0.1472953251 -1.4084741373 + 7 H 2.1331720251 -0.9879235879 -0.0103899705 + 8 H 0.3022039281 1.4644758893 0.1382301523 + 9 H 0.9697454910 0.6119817726 1.5088348774 + 10 H -0.9697390411 -0.6119355533 1.5088473832 + 11 H -0.3021979606 -1.4644569282 0.1382593773 + 12 H -2.1331662676 0.9879394807 -0.0104087087 + 13 H -2.6106848035 -0.6731819781 -0.3447352323 + 14 H -1.4734498177 0.1472837889 -1.4084765014 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461996153 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017857 0.044801 0.078129 0.083389 0.083567 0.104898 + 0.135712 0.160414 0.164498 0.197643 0.223019 0.274365 + 0.315992 0.350806 0.351955 0.352677 0.352900 0.363157 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001240 + Step Taken. Stepsize is 0.009952 + + Maximum Tolerance Cnvgd? + Gradient 0.000921 0.000300 NO + Displacement 0.006362 0.001200 NO + Energy change -0.000084 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.013665 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7813188457 -0.0274840161 -0.3740083314 + 2 C 0.6101530195 0.4821181079 0.4899397339 + 3 C -0.6101469250 -0.4820921527 0.4899495307 + 4 C -1.7813130505 0.0274928008 -0.3740082567 + 5 H 2.6105707355 0.6733243302 -0.3446165576 + 6 H 1.4761023633 -0.1488700107 -1.4093215554 + 7 H 2.1345567641 -0.9877831219 -0.0104643984 + 8 H 0.3022363659 1.4643932001 0.1382939822 + 9 H 0.9666325347 0.6104876657 1.5099442769 + 10 H -0.9666260853 -0.6104414279 1.5099567506 + 11 H -0.3022303991 -1.4643742382 0.1383232030 + 12 H -2.1345510020 0.9877990163 -0.0104831357 + 13 H -2.6105648378 -0.6733150779 -0.3446024640 + 14 H -1.4760968585 0.1488584538 -1.4093239547 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.85566648 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541989 + C ( 3) 2.583060 1.555260 + C ( 4) 3.563056 2.583060 1.541989 + H ( 5) 1.086119 2.175940 3.522004 4.439212 + H ( 6) 1.086170 2.180644 2.840898 3.422533 1.759721 + H ( 7) 1.085871 2.175964 2.835408 4.061648 1.759979 1.759016 + H ( 8) 2.162368 1.087811 2.178281 2.582308 2.487449 2.525014 + H ( 9) 2.149418 1.088102 2.172637 3.382361 2.479088 3.059133 + H ( 10) 3.382361 2.172637 1.088102 2.149418 4.228928 3.834339 + H ( 11) 2.582308 2.178281 1.087811 2.162368 3.645188 2.699671 + H ( 12) 4.061648 2.835408 2.175964 1.085871 4.767255 4.035540 + H ( 13) 4.439212 3.522004 2.175940 1.086119 5.392003 4.255528 + H ( 14) 3.422533 2.840898 2.180644 1.086170 4.255528 2.967174 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064751 + H ( 9) 2.496029 1.746998 + H ( 10) 3.474392 2.792205 2.286516 + H ( 11) 2.487410 2.990495 2.792205 1.746998 + H ( 12) 4.704063 2.487410 3.474392 2.496029 3.064751 + H ( 13) 4.767255 3.645188 4.228928 2.479088 2.487448 1.759979 + H ( 14) 4.035540 2.699671 3.834339 3.059133 2.525014 1.759016 + H ( 13) + H ( 14) 1.759721 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3318819057 1.82e-01 + 2 -155.4373893865 1.09e-02 + 3 -155.4604944020 2.83e-03 + 4 -155.4619809566 3.37e-04 + 5 -155.4620010462 1.81e-05 + 6 -155.4620011136 3.04e-06 + 7 -155.4620011152 3.69e-07 + 8 -155.4620011153 5.22e-08 + 9 -155.4620011153 6.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.06s wall 0.00s + SCF energy in the final basis set = -155.4620011153 + Total energy in the final basis set = -155.4620011153 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0317 -11.0317 -1.0255 -0.9412 -0.8316 -0.7551 + -0.5958 -0.5778 -0.5506 -0.5178 -0.4838 -0.4778 -0.4334 -0.4224 + -0.4150 + -- Virtual -- + 0.6023 0.6131 0.6361 0.6821 0.6933 0.7068 0.7403 0.7532 + 0.7785 0.7917 0.7921 0.8224 0.8433 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176959 + 2 C -0.096528 + 3 C -0.096528 + 4 C -0.176959 + 5 H 0.057018 + 6 H 0.055714 + 7 H 0.056294 + 8 H 0.052611 + 9 H 0.051850 + 10 H 0.051850 + 11 H 0.052611 + 12 H 0.056294 + 13 H 0.057018 + 14 H 0.055714 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0272 + Tot 0.0272 + Quadrupole Moments (Debye-Ang) + XX -27.1462 XY 0.0408 YY -26.6655 + XZ -0.0000 YZ -0.0000 ZZ -26.7109 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0578 XYZ -0.1998 + YYZ -0.9564 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6774 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.4241 XXXY -5.5538 XXYY -69.8529 + XYYY -10.4675 YYYY -69.9886 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8595 XYZZ -2.8518 YYZZ -27.0093 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.3196 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008892 -0.0017120 0.0017120 -0.0008892 -0.0000161 0.0001057 + 2 -0.0011271 0.0018128 -0.0018128 0.0011271 -0.0000583 0.0000338 + 3 0.0015402 -0.0015129 -0.0015129 0.0015402 0.0000549 -0.0000272 + 7 8 9 10 11 12 + 1 -0.0000373 -0.0001320 -0.0000518 0.0000518 0.0001320 0.0000373 + 2 -0.0000299 -0.0000318 0.0000133 -0.0000133 0.0000318 0.0000299 + 3 -0.0000990 0.0000047 0.0000393 0.0000393 0.0000047 -0.0000990 + 13 14 + 1 0.0000161 -0.0001057 + 2 0.0000583 -0.0000338 + 3 0.0000549 -0.0000272 + Max gradient component = 1.813E-03 + RMS gradient = 7.866E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7813188457 -0.0274840161 -0.3740083314 + 2 C 0.6101530195 0.4821181079 0.4899397339 + 3 C -0.6101469250 -0.4820921527 0.4899495307 + 4 C -1.7813130505 0.0274928008 -0.3740082567 + 5 H 2.6105707355 0.6733243302 -0.3446165576 + 6 H 1.4761023633 -0.1488700107 -1.4093215554 + 7 H 2.1345567641 -0.9877831219 -0.0104643984 + 8 H 0.3022363659 1.4643932001 0.1382939822 + 9 H 0.9666325347 0.6104876657 1.5099442769 + 10 H -0.9666260853 -0.6104414279 1.5099567506 + 11 H -0.3022303991 -1.4643742382 0.1383232030 + 12 H -2.1345510020 0.9877990163 -0.0104831357 + 13 H -2.6105648378 -0.6733150779 -0.3446024640 + 14 H -1.4760968585 0.1488584538 -1.4093239547 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462001115 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017866 0.036874 0.078367 0.083412 0.083575 0.111655 + 0.133333 0.160412 0.171467 0.199177 0.224544 0.278868 + 0.348906 0.351203 0.351962 0.352708 0.357560 0.418825 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000214 + Step Taken. Stepsize is 0.005875 + + Maximum Tolerance Cnvgd? + Gradient 0.000443 0.000300 NO + Displacement 0.004718 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007020 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7814202878 -0.0275504639 -0.3738117851 + 2 C 0.6104474225 0.4820750860 0.4899299403 + 3 C -0.6104413278 -0.4820491314 0.4899397354 + 4 C -1.7814144923 0.0275592529 -0.3738117125 + 5 H 2.6103597482 0.6737355472 -0.3455040861 + 6 H 1.4754757472 -0.1499942844 -1.4087750149 + 7 H 2.1353473930 -0.9873094258 -0.0094221235 + 8 H 0.3031577826 1.4642914397 0.1375192893 + 9 H 0.9668773795 0.6110653905 1.5098309310 + 10 H -0.9668709303 -0.6110191569 1.5098434150 + 11 H -0.3031518157 -1.4642724933 0.1375485068 + 12 H -2.1353416275 0.9873253427 -0.0094408537 + 13 H -2.6103538526 -0.6737263095 -0.3454899820 + 14 H -1.4754702438 0.1499827356 -1.4087774366 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.85449574 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541735 + C ( 3) 2.583338 1.555669 + C ( 4) 3.563261 2.583338 1.541735 + H ( 5) 1.086160 2.175852 3.522409 4.439147 + H ( 6) 1.086160 2.180107 2.840146 3.421989 1.759840 + H ( 7) 1.085901 2.175721 2.836196 4.062482 1.760017 1.759180 + H ( 8) 2.161553 1.087828 2.178785 2.582847 2.486256 2.524138 + H ( 9) 2.149284 1.088062 2.173249 3.382558 2.479361 3.058782 + H ( 10) 3.382558 2.173249 1.088062 2.149284 4.229597 3.833528 + H ( 11) 2.582847 2.178785 1.087828 2.161553 3.645952 2.698511 + H ( 12) 4.062482 2.836196 2.175721 1.085901 4.767909 4.036042 + H ( 13) 4.439147 3.522409 2.175852 1.086160 5.391800 4.254277 + H ( 14) 3.421989 2.840146 2.180107 1.086160 4.254277 2.966154 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064124 + H ( 9) 2.495647 1.746928 + H ( 10) 3.474697 2.793414 2.287547 + H ( 11) 2.489051 2.990668 2.793414 1.746928 + H ( 12) 4.705100 2.489051 3.474697 2.495647 3.064124 + H ( 13) 4.767909 3.645952 4.229597 2.479361 2.486256 1.760017 + H ( 14) 4.036042 2.698510 3.833528 3.058782 2.524138 1.759180 + H ( 13) + H ( 14) 1.759840 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3319646081 1.82e-01 + 2 -155.4373899922 1.09e-02 + 3 -155.4604959362 2.83e-03 + 4 -155.4619825096 3.37e-04 + 5 -155.4620026002 1.81e-05 + 6 -155.4620026676 3.04e-06 + 7 -155.4620026692 3.69e-07 + 8 -155.4620026693 5.22e-08 + 9 -155.4620026692 6.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.05s wall 0.00s + SCF energy in the final basis set = -155.4620026692 + Total energy in the final basis set = -155.4620026692 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0255 -0.9412 -0.8315 -0.7551 + -0.5958 -0.5778 -0.5507 -0.5178 -0.4838 -0.4778 -0.4333 -0.4225 + -0.4150 + -- Virtual -- + 0.6022 0.6132 0.6360 0.6823 0.6935 0.7069 0.7402 0.7530 + 0.7784 0.7917 0.7922 0.8223 0.8434 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176946 + 2 C -0.096534 + 3 C -0.096534 + 4 C -0.176946 + 5 H 0.057022 + 6 H 0.055719 + 7 H 0.056284 + 8 H 0.052591 + 9 H 0.051863 + 10 H 0.051863 + 11 H 0.052591 + 12 H 0.056284 + 13 H 0.057022 + 14 H 0.055719 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0270 + Tot 0.0270 + Quadrupole Moments (Debye-Ang) + XX -27.1457 XY 0.0441 YY -26.6658 + XZ -0.0000 YZ -0.0000 ZZ -26.7114 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0563 XYZ -0.2017 + YYZ -0.9588 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6803 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.4805 XXXY -5.5557 XXYY -69.8578 + XYYY -10.4645 YYYY -69.9944 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8661 XYZZ -2.8529 YYZZ -27.0023 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.3043 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007788 -0.0014095 0.0014095 -0.0007788 0.0000259 0.0000487 + 2 -0.0009693 0.0017783 -0.0017783 0.0009693 -0.0000421 0.0000558 + 3 0.0015682 -0.0015095 -0.0015094 0.0015682 0.0000556 -0.0000068 + 7 8 9 10 11 12 + 1 -0.0000406 -0.0000303 -0.0000222 0.0000222 0.0000303 0.0000406 + 2 -0.0000386 -0.0000155 0.0000490 -0.0000490 0.0000155 0.0000386 + 3 -0.0000457 -0.0000495 -0.0000123 -0.0000123 -0.0000495 -0.0000457 + 13 14 + 1 -0.0000259 -0.0000487 + 2 0.0000421 -0.0000558 + 3 0.0000556 -0.0000068 + Max gradient component = 1.778E-03 + RMS gradient = 7.386E-04 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7814202878 -0.0275504639 -0.3738117851 + 2 C 0.6104474225 0.4820750860 0.4899299403 + 3 C -0.6104413278 -0.4820491314 0.4899397354 + 4 C -1.7814144923 0.0275592529 -0.3738117125 + 5 H 2.6103597482 0.6737355472 -0.3455040861 + 6 H 1.4754757472 -0.1499942844 -1.4087750149 + 7 H 2.1353473930 -0.9873094258 -0.0094221235 + 8 H 0.3031577826 1.4642914397 0.1375192893 + 9 H 0.9668773795 0.6110653905 1.5098309310 + 10 H -0.9668709303 -0.6110191569 1.5098434150 + 11 H -0.3031518157 -1.4642724933 0.1375485068 + 12 H -2.1353416275 0.9873253427 -0.0094408537 + 13 H -2.6103538526 -0.6737263095 -0.3454899820 + 14 H -1.4754702438 0.1499827356 -1.4087774366 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462002669 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014021 0.021247 0.078444 0.083370 0.083537 0.112537 + 0.135560 0.160705 0.170279 0.196657 0.224954 0.282887 + 0.349765 0.351525 0.351963 0.352721 0.360577 0.490098 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000246 + Step Taken. Stepsize is 0.012400 + + Maximum Tolerance Cnvgd? + Gradient 0.000137 0.000300 YES + Displacement 0.008674 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014630 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7812470832 -0.0279348373 -0.3736599096 + 2 C 0.6106506982 0.4819508458 0.4899265392 + 3 C -0.6106446036 -0.4819248929 0.4899363295 + 4 C -1.7812412873 0.0279436306 -0.3736598461 + 5 H 2.6092473177 0.6746062385 -0.3479142442 + 6 H 1.4740043995 -0.1531488138 -1.4079289413 + 7 H 2.1368789446 -0.9863144629 -0.0072887207 + 8 H 0.3038818762 1.4640840723 0.1368742117 + 9 H 0.9671289944 0.6114339161 1.5097582393 + 10 H -0.9671225462 -0.6113876901 1.5097707272 + 11 H -0.3038759090 -1.4640651390 0.1369034199 + 12 H -2.1368731688 0.9863304283 -0.0073074377 + 13 H -2.6092414284 -0.6745970394 -0.3479001148 + 14 H -1.4739988999 0.1531372733 -1.4079314289 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.86216335 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541448 + C ( 3) 2.583225 1.555834 + C ( 4) 3.562927 2.583225 1.541448 + H ( 5) 1.086191 2.175657 3.522394 4.437930 + H ( 6) 1.086181 2.179584 2.838265 3.420399 1.759996 + H ( 7) 1.085907 2.175408 2.837345 4.063818 1.760061 1.759364 + H ( 8) 2.160873 1.087814 2.178982 2.582805 2.484553 2.524093 + H ( 9) 2.149150 1.088071 2.173670 3.382494 2.480220 3.058498 + H ( 10) 3.382494 2.173670 1.088071 2.149150 4.230271 3.831717 + H ( 11) 2.582805 2.178982 1.087814 2.160873 3.646265 2.695527 + H ( 12) 4.063818 2.837345 2.175408 1.085907 4.768526 4.037151 + H ( 13) 4.437930 3.522394 2.175657 1.086191 5.390081 4.250702 + H ( 14) 3.420399 2.838265 2.179584 1.086181 4.250702 2.963872 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063513 + H ( 9) 2.494503 1.746917 + H ( 10) 3.475178 2.794258 2.288367 + H ( 11) 2.491249 2.990556 2.794258 1.746917 + H ( 12) 4.707046 2.491249 3.475178 2.494503 3.063513 + H ( 13) 4.768526 3.646265 4.230271 2.480220 2.484553 1.760061 + H ( 14) 4.037151 2.695527 3.831717 3.058498 2.524093 1.759364 + H ( 13) + H ( 14) 1.759996 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3324575606 1.82e-01 + 2 -155.4373929552 1.09e-02 + 3 -155.4604980793 2.83e-03 + 4 -155.4619844202 3.37e-04 + 5 -155.4620045074 1.81e-05 + 6 -155.4620045748 3.04e-06 + 7 -155.4620045764 3.69e-07 + 8 -155.4620045764 5.22e-08 + 9 -155.4620045764 6.53e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.18s wall 0.00s + SCF energy in the final basis set = -155.4620045764 + Total energy in the final basis set = -155.4620045764 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0255 -0.9413 -0.8314 -0.7551 + -0.5959 -0.5778 -0.5507 -0.5179 -0.4837 -0.4778 -0.4332 -0.4225 + -0.4150 + -- Virtual -- + 0.6021 0.6133 0.6360 0.6824 0.6936 0.7069 0.7401 0.7529 + 0.7785 0.7918 0.7922 0.8224 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176929 + 2 C -0.096541 + 3 C -0.096541 + 4 C -0.176929 + 5 H 0.057024 + 6 H 0.055719 + 7 H 0.056283 + 8 H 0.052577 + 9 H 0.051865 + 10 H 0.051865 + 11 H 0.052577 + 12 H 0.056283 + 13 H 0.057024 + 14 H 0.055719 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0268 + Tot 0.0268 + Quadrupole Moments (Debye-Ang) + XX -27.1461 XY 0.0465 YY -26.6662 + XZ -0.0000 YZ -0.0000 ZZ -26.7118 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0549 XYZ -0.2062 + YYZ -0.9616 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6804 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.4529 XXXY -5.5362 XXYY -69.8415 + XYYY -10.4263 YYYY -69.9971 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8554 XYZZ -2.8472 YYZZ -26.9933 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.2984 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006634 -0.0012128 0.0012128 -0.0006634 0.0000455 -0.0000184 + 2 -0.0008694 0.0017029 -0.0017030 0.0008694 -0.0000153 0.0000666 + 3 0.0016354 -0.0015898 -0.0015898 0.0016353 0.0000626 -0.0000131 + 7 8 9 10 11 12 + 1 -0.0000470 0.0000460 0.0000106 -0.0000106 -0.0000460 0.0000470 + 2 -0.0000263 -0.0000266 0.0000677 -0.0000677 0.0000266 0.0000263 + 3 0.0000054 -0.0000861 -0.0000142 -0.0000142 -0.0000861 0.0000054 + 13 14 + 1 -0.0000455 0.0000184 + 2 0.0000153 -0.0000666 + 3 0.0000626 -0.0000131 + Max gradient component = 1.703E-03 + RMS gradient = 7.171E-04 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7812470832 -0.0279348373 -0.3736599096 + 2 C 0.6106506982 0.4819508458 0.4899265392 + 3 C -0.6106446036 -0.4819248929 0.4899363295 + 4 C -1.7812412873 0.0279436306 -0.3736598461 + 5 H 2.6092473177 0.6746062385 -0.3479142442 + 6 H 1.4740043995 -0.1531488138 -1.4079289413 + 7 H 2.1368789446 -0.9863144629 -0.0072887207 + 8 H 0.3038818762 1.4640840723 0.1368742117 + 9 H 0.9671289944 0.6114339161 1.5097582393 + 10 H -0.9671225462 -0.6113876901 1.5097707272 + 11 H -0.3038759090 -1.4640651390 0.1369034199 + 12 H -2.1368731688 0.9863304283 -0.0073074377 + 13 H -2.6092414284 -0.6745970394 -0.3479001148 + 14 H -1.4739988999 0.1531372733 -1.4079314289 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462004576 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004870 0.020054 0.078483 0.083300 0.083488 0.113667 + 0.133144 0.161321 0.174302 0.194778 0.225002 0.290852 + 0.350122 0.351521 0.351980 0.352777 0.362430 0.644941 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000404 + Step Taken. Stepsize is 0.027574 + + Maximum Tolerance Cnvgd? + Gradient 0.000269 0.000300 YES + Displacement 0.016954 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.030820 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7812083937 -0.0287889159 -0.3735775224 + 2 C 0.6109898327 0.4817336230 0.4899867178 + 3 C -0.6109837382 -0.4817076728 0.4899964981 + 4 C -1.7812025970 0.0287977138 -0.3735774791 + 5 H 2.6071388039 0.6763943688 -0.3534069634 + 6 H 1.4718065078 -0.1601875926 -1.4064278734 + 7 H 2.1406236358 -0.9841730897 -0.0030831472 + 8 H 0.3048615690 1.4639264332 0.1365608977 + 9 H 0.9676450048 0.6114033353 1.5097151254 + 10 H -0.9676385591 -0.6113571246 1.5097276048 + 11 H -0.3048556007 -1.4639075069 0.1365900895 + 12 H -2.1406178354 0.9841891536 -0.0031018369 + 13 H -2.6071329295 -0.6763852570 -0.3533927789 + 14 H -1.4718010173 0.1601760612 -1.4064305085 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.86144886 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541359 + C ( 3) 2.583308 1.556097 + C ( 4) 3.562876 2.583308 1.541359 + H ( 5) 1.086210 2.175734 3.522619 4.435913 + H ( 6) 1.086174 2.179325 2.835104 3.418269 1.760029 + H ( 7) 1.085912 2.175265 2.840236 4.067444 1.760070 1.759444 + H ( 8) 2.160565 1.087808 2.179262 2.582925 2.482087 2.525930 + H ( 9) 2.149075 1.088055 2.174117 3.382659 2.482617 3.058336 + H ( 10) 3.382659 2.174117 1.088055 2.149075 4.231856 3.828630 + H ( 11) 2.582925 2.179262 1.087808 2.160565 3.647013 2.690189 + H ( 12) 4.067444 2.840236 2.175265 1.085912 4.770602 4.040858 + H ( 13) 4.435913 3.522619 2.175734 1.086210 5.386895 4.244183 + H ( 14) 3.418269 2.835104 2.179325 1.086174 4.244183 2.960989 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063122 + H ( 9) 2.492048 1.746892 + H ( 10) 3.476907 2.794932 2.289206 + H ( 11) 2.496001 2.990647 2.794932 1.746892 + H ( 12) 4.712057 2.496001 3.476907 2.492048 3.063122 + H ( 13) 4.770602 3.647013 4.231856 2.482617 2.482087 1.760070 + H ( 14) 4.040858 2.690189 3.828630 3.058336 2.525930 1.759444 + H ( 13) + H ( 14) 1.760029 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3323507215 1.82e-01 + 2 -155.4373949745 1.09e-02 + 3 -155.4605008300 2.83e-03 + 4 -155.4619872110 3.37e-04 + 5 -155.4620072932 1.81e-05 + 6 -155.4620073607 3.04e-06 + 7 -155.4620073623 3.69e-07 + 8 -155.4620073623 5.22e-08 + 9 -155.4620073623 6.53e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.27s wall 0.00s + SCF energy in the final basis set = -155.4620073623 + Total energy in the final basis set = -155.4620073623 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0255 -0.9413 -0.8314 -0.7551 + -0.5960 -0.5777 -0.5508 -0.5179 -0.4837 -0.4778 -0.4332 -0.4226 + -0.4151 + -- Virtual -- + 0.6021 0.6134 0.6360 0.6824 0.6936 0.7070 0.7398 0.7528 + 0.7786 0.7917 0.7921 0.8225 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176925 + 2 C -0.096540 + 3 C -0.096540 + 4 C -0.176925 + 5 H 0.057025 + 6 H 0.055721 + 7 H 0.056282 + 8 H 0.052565 + 9 H 0.051871 + 10 H 0.051871 + 11 H 0.052565 + 12 H 0.056282 + 13 H 0.057025 + 14 H 0.055721 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0267 + Tot 0.0267 + Quadrupole Moments (Debye-Ang) + XX -27.1453 XY 0.0482 YY -26.6666 + XZ -0.0000 YZ -0.0000 ZZ -26.7122 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0583 XYZ -0.2155 + YYZ -0.9656 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6773 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.4944 XXXY -5.4924 XXYY -69.8280 + XYYY -10.3358 YYYY -69.9986 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8506 XYZZ -2.8337 YYZZ -26.9816 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.3133 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006363 -0.0010521 0.0010521 -0.0006363 0.0000602 -0.0000523 + 2 -0.0008044 0.0017214 -0.0017214 0.0008044 -0.0000015 0.0000567 + 3 0.0016474 -0.0015968 -0.0015967 0.0016474 0.0000330 0.0000029 + 7 8 9 10 11 12 + 1 -0.0000336 0.0001112 0.0000340 -0.0000340 -0.0001112 0.0000336 + 2 -0.0000074 -0.0000227 0.0000671 -0.0000671 0.0000227 0.0000074 + 3 0.0000471 -0.0000953 -0.0000383 -0.0000383 -0.0000953 0.0000471 + 13 14 + 1 -0.0000602 0.0000524 + 2 0.0000015 -0.0000567 + 3 0.0000330 0.0000029 + Max gradient component = 1.721E-03 + RMS gradient = 7.047E-04 + Gradient time: CPU 1.44 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7812083937 -0.0287889159 -0.3735775224 + 2 C 0.6109898327 0.4817336230 0.4899867178 + 3 C -0.6109837382 -0.4817076728 0.4899964981 + 4 C -1.7812025970 0.0287977138 -0.3735774791 + 5 H 2.6071388039 0.6763943688 -0.3534069634 + 6 H 1.4718065078 -0.1601875926 -1.4064278734 + 7 H 2.1406236358 -0.9841730897 -0.0030831472 + 8 H 0.3048615690 1.4639264332 0.1365608977 + 9 H 0.9676450048 0.6114033353 1.5097151254 + 10 H -0.9676385591 -0.6113571246 1.5097276048 + 11 H -0.3048556007 -1.4639075069 0.1365900895 + 12 H -2.1406178354 0.9841891536 -0.0031018369 + 13 H -2.6071329295 -0.6763852570 -0.3533927789 + 14 H -1.4718010173 0.1601760612 -1.4064305085 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462007362 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003013 0.019831 0.078485 0.083210 0.083485 0.114366 + 0.131775 0.161781 0.174314 0.194108 0.225062 0.296114 + 0.350087 0.351650 0.351977 0.352871 0.362912 0.644414 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000242 + Step Taken. Stepsize is 0.023113 + + Maximum Tolerance Cnvgd? + Gradient 0.000506 0.000300 NO + Displacement 0.014747 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.024899 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7808954856 -0.0295932853 -0.3736711226 + 2 C 0.6109867853 0.4815251981 0.4900088728 + 3 C -0.6109806912 -0.4814992509 0.4900186440 + 4 C -1.7808896883 0.0296020841 -0.3736710979 + 5 H 2.6050127131 0.6778022088 -0.3579104373 + 6 H 1.4699485727 -0.1660316722 -1.4054144507 + 7 H 2.1434033807 -0.9825631542 0.0000144230 + 8 H 0.3048925084 1.4638895646 0.1370030575 + 9 H 0.9678577780 0.6107445893 1.5097369517 + 10 H -0.9678513345 -0.6106983907 1.5097494115 + 11 H -0.3048865391 -1.4638706301 0.1370322364 + 12 H -2.1433975591 0.9825792932 -0.0000042476 + 13 H -2.6050068516 -0.6777931678 -0.3578962076 + 14 H -1.4699430896 0.1660201427 -1.4054172099 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.86935110 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541386 + C ( 3) 2.582876 1.555834 + C ( 4) 3.562277 2.582876 1.541386 + H ( 5) 1.086198 2.175691 3.522155 4.433571 + H ( 6) 1.086185 2.179398 2.832394 3.416243 1.760026 + H ( 7) 1.085912 2.175305 2.842147 4.069913 1.760115 1.759402 + H ( 8) 2.160987 1.087817 2.178986 2.582335 2.480610 2.528448 + H ( 9) 2.149020 1.088072 2.173834 3.382390 2.484528 3.058363 + H ( 10) 3.382390 2.173834 1.088072 2.149020 4.232463 3.826066 + H ( 11) 2.582335 2.178986 1.087817 2.160987 3.646813 2.685809 + H ( 12) 4.069914 2.842147 2.175305 1.085912 4.771623 4.043607 + H ( 13) 4.433571 3.522155 2.175691 1.086198 5.383488 4.238450 + H ( 14) 3.416243 2.832393 2.179398 1.086185 4.238450 2.958584 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063335 + H ( 9) 2.489940 1.746934 + H ( 10) 3.478144 2.794320 2.288863 + H ( 11) 2.498911 2.990587 2.794320 1.746934 + H ( 12) 4.715766 2.498911 3.478145 2.489940 3.063335 + H ( 13) 4.771623 3.646813 4.232463 2.484528 2.480610 1.760115 + H ( 14) 4.043607 2.685808 3.826065 3.058363 2.528448 1.759402 + H ( 13) + H ( 14) 1.760026 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3325970337 1.82e-01 + 2 -155.4373979128 1.09e-02 + 3 -155.4605025640 2.83e-03 + 4 -155.4619887486 3.37e-04 + 5 -155.4620088285 1.81e-05 + 6 -155.4620088959 3.04e-06 + 7 -155.4620088975 3.69e-07 + 8 -155.4620088975 5.21e-08 + 9 -155.4620088975 6.52e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.21s wall 1.00s + SCF energy in the final basis set = -155.4620088975 + Total energy in the final basis set = -155.4620088975 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0317 -11.0317 -1.0255 -0.9413 -0.8314 -0.7551 + -0.5960 -0.5778 -0.5508 -0.5178 -0.4837 -0.4779 -0.4332 -0.4226 + -0.4151 + -- Virtual -- + 0.6023 0.6134 0.6361 0.6823 0.6936 0.7070 0.7397 0.7528 + 0.7787 0.7917 0.7920 0.8227 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176922 + 2 C -0.096536 + 3 C -0.096536 + 4 C -0.176922 + 5 H 0.057021 + 6 H 0.055717 + 7 H 0.056291 + 8 H 0.052567 + 9 H 0.051862 + 10 H 0.051862 + 11 H 0.052567 + 12 H 0.056291 + 13 H 0.057021 + 14 H 0.055717 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0268 + Tot 0.0268 + Quadrupole Moments (Debye-Ang) + XX -27.1459 XY 0.0466 YY -26.6663 + XZ -0.0000 YZ -0.0000 ZZ -26.7125 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0609 XYZ -0.2230 + YYZ -0.9673 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6704 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.4230 XXXY -5.4452 XXYY -69.7978 + XYYY -10.2464 YYYY -69.9930 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8295 XYZZ -2.8185 YYZZ -26.9759 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.3385 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006535 -0.0011800 0.0011800 -0.0006535 0.0000277 -0.0000537 + 2 -0.0008801 0.0016936 -0.0016936 0.0008801 0.0000181 0.0000255 + 3 0.0016782 -0.0016687 -0.0016687 0.0016782 0.0000222 -0.0000014 + 7 8 9 10 11 12 + 1 -0.0000128 0.0000679 0.0000247 -0.0000247 -0.0000679 0.0000128 + 2 -0.0000043 -0.0000059 0.0000272 -0.0000272 0.0000059 0.0000043 + 3 0.0000429 -0.0000576 -0.0000156 -0.0000156 -0.0000576 0.0000429 + 13 14 + 1 -0.0000277 0.0000537 + 2 -0.0000181 -0.0000255 + 3 0.0000222 -0.0000014 + Max gradient component = 1.694E-03 + RMS gradient = 7.264E-04 + Gradient time: CPU 1.24 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7808954856 -0.0295932853 -0.3736711226 + 2 C 0.6109867853 0.4815251981 0.4900088728 + 3 C -0.6109806912 -0.4814992509 0.4900186440 + 4 C -1.7808896883 0.0296020841 -0.3736710979 + 5 H 2.6050127131 0.6778022088 -0.3579104373 + 6 H 1.4699485727 -0.1660316722 -1.4054144507 + 7 H 2.1434033807 -0.9825631542 0.0000144230 + 8 H 0.3048925084 1.4638895646 0.1370030575 + 9 H 0.9678577780 0.6107445893 1.5097369517 + 10 H -0.9678513345 -0.6106983907 1.5097494115 + 11 H -0.3048865391 -1.4638706301 0.1370322364 + 12 H -2.1433975591 0.9825792932 -0.0000042476 + 13 H -2.6050068516 -0.6777931678 -0.3578962076 + 14 H -1.4699430896 0.1660201427 -1.4054172099 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462008897 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002887 0.018883 0.078539 0.083075 0.083503 0.113436 + 0.130304 0.162642 0.172747 0.195003 0.225207 0.306381 + 0.349945 0.351759 0.351974 0.353180 0.363394 0.509300 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000063 + Step Taken. Stepsize is 0.007304 + + Maximum Tolerance Cnvgd? + Gradient 0.000286 0.000300 YES + Displacement 0.005276 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007073 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7810230128 -0.0298037703 -0.3737965159 + 2 C 0.6109692370 0.4814759900 0.4900330636 + 3 C -0.6109631430 -0.4814500435 0.4900428323 + 4 C -1.7810172153 0.0298125675 -0.3737964961 + 5 H 2.6046550784 0.6781406827 -0.3592284631 + 6 H 1.4699573643 -0.1676672509 -1.4053043727 + 7 H 2.1443802469 -0.9821175110 0.0006768775 + 8 H 0.3047040868 1.4639766273 0.1375877552 + 9 H 0.9679231868 0.6102216254 1.5097989701 + 10 H -0.9679167438 -0.6101754296 1.5098114174 + 11 H -0.3046981171 -1.4639576813 0.1376169317 + 12 H -2.1443744186 0.9821336678 0.0006582117 + 13 H -2.6046492211 -0.6781316620 -0.3592142211 + 14 H -1.4699518835 0.1676557175 -1.4053071670 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.86246271 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541634 + C ( 3) 2.582983 1.555746 + C ( 4) 3.562539 2.582983 1.541634 + H ( 5) 1.086171 2.175938 3.522231 4.433358 + H ( 6) 1.086175 2.179805 2.832142 3.416408 1.759888 + H ( 7) 1.085891 2.175529 2.842897 4.070992 1.760069 1.759249 + H ( 8) 2.161576 1.087807 2.178843 2.582358 2.480754 2.529939 + H ( 9) 2.149115 1.088078 2.173599 3.382526 2.485310 3.058591 + H ( 10) 3.382526 2.173599 1.088078 2.149115 4.232770 3.825826 + H ( 11) 2.582358 2.178843 1.087807 2.161576 3.646886 2.685215 + H ( 12) 4.070992 2.842897 2.175529 1.085891 4.772338 4.045018 + H ( 13) 4.433358 3.522231 2.175938 1.086171 5.382966 4.237605 + H ( 14) 3.416408 2.832142 2.179805 1.086175 4.237605 2.958971 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063744 + H ( 9) 2.489386 1.746918 + H ( 10) 3.478825 2.793684 2.288415 + H ( 11) 2.499781 2.990681 2.793684 1.746918 + H ( 12) 4.717171 2.499782 3.478825 2.489386 3.063744 + H ( 13) 4.772338 3.646886 4.232770 2.485310 2.480754 1.760069 + H ( 14) 4.045017 2.685214 3.825826 3.058591 2.529939 1.759249 + H ( 13) + H ( 14) 1.759888 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3321200950 1.82e-01 + 2 -155.4373968902 1.09e-02 + 3 -155.4605026926 2.83e-03 + 4 -155.4619890924 3.37e-04 + 5 -155.4620091744 1.81e-05 + 6 -155.4620092418 3.04e-06 + 7 -155.4620092434 3.69e-07 + 8 -155.4620092435 5.21e-08 + 9 -155.4620092434 6.53e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4620092434 + Total energy in the final basis set = -155.4620092434 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0255 -0.9413 -0.8314 -0.7551 + -0.5959 -0.5777 -0.5507 -0.5178 -0.4837 -0.4779 -0.4332 -0.4225 + -0.4151 + -- Virtual -- + 0.6023 0.6133 0.6362 0.6822 0.6934 0.7069 0.7397 0.7528 + 0.7787 0.7916 0.7920 0.8228 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176939 + 2 C -0.096530 + 3 C -0.096530 + 4 C -0.176939 + 5 H 0.057022 + 6 H 0.055716 + 7 H 0.056296 + 8 H 0.052578 + 9 H 0.051857 + 10 H 0.051857 + 11 H 0.052578 + 12 H 0.056296 + 13 H 0.057022 + 14 H 0.055716 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0270 + Tot 0.0270 + Quadrupole Moments (Debye-Ang) + XX -27.1450 XY 0.0448 YY -26.6661 + XZ -0.0000 YZ -0.0000 ZZ -26.7124 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0646 XYZ -0.2248 + YYZ -0.9667 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6671 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.4682 XXXY -5.4324 XXYY -69.8028 + XYYY -10.2203 YYYY -69.9880 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8357 XYZZ -2.8144 YYZZ -26.9771 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.3564 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007752 -0.0013309 0.0013309 -0.0007752 0.0000096 -0.0000078 + 2 -0.0009642 0.0017696 -0.0017696 0.0009642 -0.0000021 0.0000036 + 3 0.0016414 -0.0016331 -0.0016331 0.0016414 -0.0000049 0.0000015 + 7 8 9 10 11 12 + 1 -0.0000021 0.0000216 0.0000087 -0.0000087 -0.0000216 0.0000021 + 2 0.0000077 -0.0000094 0.0000059 -0.0000059 0.0000094 -0.0000077 + 3 0.0000085 -0.0000087 -0.0000047 -0.0000047 -0.0000087 0.0000085 + 13 14 + 1 -0.0000096 0.0000078 + 2 0.0000021 -0.0000036 + 3 -0.0000049 0.0000015 + Max gradient component = 1.770E-03 + RMS gradient = 7.495E-04 + Gradient time: CPU 1.45 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7810230128 -0.0298037703 -0.3737965159 + 2 C 0.6109692370 0.4814759900 0.4900330636 + 3 C -0.6109631430 -0.4814500435 0.4900428323 + 4 C -1.7810172153 0.0298125675 -0.3737964961 + 5 H 2.6046550784 0.6781406827 -0.3592284631 + 6 H 1.4699573643 -0.1676672509 -1.4053043727 + 7 H 2.1443802469 -0.9821175110 0.0006768775 + 8 H 0.3047040868 1.4639766273 0.1375877552 + 9 H 0.9679231868 0.6102216254 1.5097989701 + 10 H -0.9679167438 -0.6101754296 1.5098114174 + 11 H -0.3046981171 -1.4639576813 0.1376169317 + 12 H -2.1443744186 0.9821336678 0.0006582117 + 13 H -2.6046492211 -0.6781316620 -0.3592142211 + 14 H -1.4699518835 0.1676557175 -1.4053071670 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462009243 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003220 0.017649 0.078512 0.082934 0.083524 0.111505 + 0.129596 0.163576 0.170910 0.195210 0.225274 0.322391 + 0.350049 0.351810 0.351954 0.354438 0.363746 0.427982 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000005 + Step Taken. Stepsize is 0.001308 + + Maximum Tolerance Cnvgd? + Gradient 0.000089 0.000300 YES + Displacement 0.001035 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541634 + C ( 3) 2.582983 1.555746 + C ( 4) 3.562539 2.582983 1.541634 + H ( 5) 1.086171 2.175938 3.522231 4.433358 + H ( 6) 1.086175 2.179805 2.832142 3.416408 1.759888 + H ( 7) 1.085891 2.175529 2.842897 4.070992 1.760069 1.759249 + H ( 8) 2.161576 1.087807 2.178843 2.582358 2.480754 2.529939 + H ( 9) 2.149115 1.088078 2.173599 3.382526 2.485310 3.058591 + H ( 10) 3.382526 2.173599 1.088078 2.149115 4.232770 3.825826 + H ( 11) 2.582358 2.178843 1.087807 2.161576 3.646886 2.685215 + H ( 12) 4.070992 2.842897 2.175529 1.085891 4.772338 4.045018 + H ( 13) 4.433358 3.522231 2.175938 1.086171 5.382966 4.237605 + H ( 14) 3.416408 2.832142 2.179805 1.086175 4.237605 2.958971 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063744 + H ( 9) 2.489386 1.746918 + H ( 10) 3.478825 2.793684 2.288415 + H ( 11) 2.499781 2.990681 2.793684 1.746918 + H ( 12) 4.717171 2.499782 3.478825 2.489386 3.063744 + H ( 13) 4.772338 3.646886 4.232770 2.485310 2.480754 1.760069 + H ( 14) 4.045017 2.685214 3.825826 3.058591 2.529939 1.759249 + H ( 13) + H ( 14) 1.759888 + + Final energy is -155.462009243449 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7810230128 -0.0298037703 -0.3737965159 + 2 C 0.6109692370 0.4814759900 0.4900330636 + 3 C -0.6109631430 -0.4814500435 0.4900428323 + 4 C -1.7810172153 0.0298125675 -0.3737964961 + 5 H 2.6046550784 0.6781406827 -0.3592284631 + 6 H 1.4699573643 -0.1676672509 -1.4053043727 + 7 H 2.1443802469 -0.9821175110 0.0006768775 + 8 H 0.3047040868 1.4639766273 0.1375877552 + 9 H 0.9679231868 0.6102216254 1.5097989701 + 10 H -0.9679167438 -0.6101754296 1.5098114174 + 11 H -0.3046981171 -1.4639576813 0.1376169317 + 12 H -2.1443744186 0.9821336678 0.0006582117 + 13 H -2.6046492211 -0.6781316620 -0.3592142211 + 14 H -1.4699518835 0.1676557175 -1.4053071670 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087807 +H 1 1.088078 2 106.806985 +C 1 1.541634 2 109.370758 3 -117.093887 0 +H 4 1.085891 1 110.584119 2 176.397618 0 +H 4 1.086171 1 110.600030 2 56.488640 0 +H 4 1.086175 1 110.907988 2 -63.585360 0 +C 1 1.555746 2 109.748918 3 118.405353 0 +H 8 1.087807 1 109.748918 2 139.729868 0 +H 8 1.088078 1 109.323322 2 -103.433526 0 +C 8 1.541634 1 113.007389 2 17.364924 0 +H 11 1.085891 8 110.584119 1 -61.026307 0 +H 11 1.086171 8 110.600030 1 179.064716 0 +H 11 1.086175 8 110.907988 1 58.990715 0 +$end + +PES scan, value: -105.0000 energy: -155.4620092434 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541634 + C ( 3) 2.582983 1.555746 + C ( 4) 3.562539 2.582983 1.541634 + H ( 5) 1.086171 2.175938 3.522231 4.433358 + H ( 6) 1.086175 2.179805 2.832142 3.416408 1.759888 + H ( 7) 1.085891 2.175529 2.842897 4.070992 1.760069 1.759249 + H ( 8) 2.161576 1.087807 2.178843 2.582358 2.480754 2.529939 + H ( 9) 2.149115 1.088078 2.173599 3.382526 2.485310 3.058591 + H ( 10) 3.382526 2.173599 1.088078 2.149115 4.232770 3.825826 + H ( 11) 2.582358 2.178843 1.087807 2.161576 3.646886 2.685215 + H ( 12) 4.070992 2.842897 2.175529 1.085891 4.772338 4.045018 + H ( 13) 4.433358 3.522231 2.175938 1.086171 5.382966 4.237605 + H ( 14) 3.416408 2.832142 2.179805 1.086175 4.237605 2.958971 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063744 + H ( 9) 2.489386 1.746918 + H ( 10) 3.478825 2.793684 2.288415 + H ( 11) 2.499781 2.990681 2.793684 1.746918 + H ( 12) 4.717171 2.499782 3.478825 2.489386 3.063744 + H ( 13) 4.772338 3.646886 4.232770 2.485310 2.480754 1.760069 + H ( 14) 4.045017 2.685214 3.825826 3.058591 2.529939 1.759249 + H ( 13) + H ( 14) 1.759888 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3321200991 1.82e-01 + 2 -155.4373968942 1.09e-02 + 3 -155.4605026967 2.83e-03 + 4 -155.4619890965 3.37e-04 + 5 -155.4620091785 1.81e-05 + 6 -155.4620092459 3.04e-06 + 7 -155.4620092475 3.69e-07 + 8 -155.4620092475 5.21e-08 + 9 -155.4620092475 6.53e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 1.00s + SCF energy in the final basis set = -155.4620092475 + Total energy in the final basis set = -155.4620092475 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0255 -0.9413 -0.8314 -0.7551 + -0.5959 -0.5777 -0.5507 -0.5178 -0.4837 -0.4779 -0.4332 -0.4225 + -0.4151 + -- Virtual -- + 0.6023 0.6133 0.6362 0.6822 0.6934 0.7069 0.7397 0.7528 + 0.7787 0.7916 0.7920 0.8228 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176939 + 2 C -0.096530 + 3 C -0.096530 + 4 C -0.176939 + 5 H 0.057022 + 6 H 0.055716 + 7 H 0.056296 + 8 H 0.052578 + 9 H 0.051857 + 10 H 0.051857 + 11 H 0.052578 + 12 H 0.056296 + 13 H 0.057022 + 14 H 0.055716 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0270 + Tot 0.0270 + Quadrupole Moments (Debye-Ang) + XX -27.1450 XY 0.0448 YY -26.6661 + XZ -0.0000 YZ -0.0000 ZZ -26.7124 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0646 XYZ -0.2248 + YYZ -0.9667 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6671 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.4682 XXXY -5.4324 XXYY -69.8028 + XYYY -10.2203 YYYY -69.9880 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8357 XYZZ -2.8144 YYZZ -26.9771 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.3564 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007752 -0.0013309 0.0013309 -0.0007752 0.0000096 -0.0000078 + 2 -0.0009642 0.0017696 -0.0017696 0.0009642 -0.0000021 0.0000036 + 3 0.0016414 -0.0016331 -0.0016331 0.0016414 -0.0000049 0.0000015 + 7 8 9 10 11 12 + 1 -0.0000021 0.0000216 0.0000087 -0.0000087 -0.0000216 0.0000021 + 2 0.0000077 -0.0000094 0.0000059 -0.0000059 0.0000094 -0.0000077 + 3 0.0000085 -0.0000087 -0.0000047 -0.0000047 -0.0000087 0.0000085 + 13 14 + 1 -0.0000096 0.0000078 + 2 0.0000021 -0.0000036 + 3 -0.0000049 0.0000015 + Max gradient component = 1.770E-03 + RMS gradient = 7.495E-04 + Gradient time: CPU 1.36 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7810230128 -0.0298037703 -0.3737965159 + 2 C 0.6109692370 0.4814759900 0.4900330636 + 3 C -0.6109631430 -0.4814500435 0.4900428323 + 4 C -1.7810172153 0.0298125675 -0.3737964961 + 5 H 2.6046550784 0.6781406827 -0.3592284631 + 6 H 1.4699573643 -0.1676672509 -1.4053043727 + 7 H 2.1443802469 -0.9821175110 0.0006768775 + 8 H 0.3047040868 1.4639766273 0.1375877552 + 9 H 0.9679231868 0.6102216254 1.5097989701 + 10 H -0.9679167438 -0.6101754296 1.5098114174 + 11 H -0.3046981171 -1.4639576813 0.1376169317 + 12 H -2.1443744186 0.9821336678 0.0006582117 + 13 H -2.6046492211 -0.6781316620 -0.3592142211 + 14 H -1.4699518835 0.1676557175 -1.4053071670 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462009248 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -90.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053584 0.068112 0.078289 + 0.078302 0.083221 0.083221 0.083465 0.083465 0.103986 + 0.103988 0.121305 0.132355 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219560 0.219560 0.271684 + 0.283747 0.283747 0.350357 0.350357 0.350673 0.350673 + 0.352584 0.352584 0.352589 0.352589 0.352918 0.352918 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03324700 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03310742 + Step Taken. Stepsize is 0.253391 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253390 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.892783 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7070003079 -0.0066871284 -0.4176948681 + 2 C 0.6293182108 0.4571006451 0.5824189237 + 3 C -0.6293120855 -0.4570728652 0.5824282144 + 4 C -1.7069945262 0.0066950551 -0.4176944135 + 5 H 2.5397318660 0.6905106259 -0.4326429811 + 6 H 1.3006732652 -0.0719345920 -1.4228897508 + 7 H 2.0878022869 -0.9855520233 -0.1420371007 + 8 H 0.3631290557 1.4506397690 0.2283255137 + 9 H 0.9857650877 0.5695626125 1.6042871360 + 10 H -0.9857586115 -0.5695145429 1.6042987819 + 11 H -0.3631230546 -1.4506190208 0.2283544415 + 12 H -2.0877965135 0.9855653582 -0.1420558623 + 13 H -2.5397260258 -0.6905030697 -0.4326285049 + 14 H -1.3006677924 0.0719227058 -1.4228907063 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.38226889 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541663 + C ( 3) 2.580978 1.555591 + C ( 4) 3.414021 2.580978 1.541663 + H ( 5) 1.086163 2.175893 3.519965 4.301455 + H ( 6) 1.086175 2.179876 2.809711 3.172171 1.759880 + H ( 7) 1.085898 2.175605 2.861267 3.932051 1.760079 1.759219 + H ( 8) 2.084978 1.087823 2.179380 2.605327 2.398390 2.433872 + H ( 9) 2.222758 1.088079 2.169482 3.414115 2.564864 3.110384 + H ( 10) 3.414115 2.169482 1.088079 2.222758 4.262145 3.826124 + H ( 11) 2.605327 2.179380 1.087823 2.084978 3.667141 2.719485 + H ( 12) 3.932051 2.861267 2.175605 1.085898 4.646022 3.773668 + H ( 13) 4.301455 3.519965 2.175893 1.086163 5.263848 4.013965 + H ( 14) 3.172170 2.809711 2.179876 1.086175 4.013965 2.605316 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.007773 + H ( 9) 2.585056 1.748497 + H ( 10) 3.559432 2.791742 2.276928 + H ( 11) 2.522006 2.990777 2.791742 1.748497 + H ( 12) 4.617459 2.522006 3.559432 2.585056 3.007773 + H ( 13) 4.646021 3.667141 4.262145 2.564864 2.398390 1.760079 + H ( 14) 3.773668 2.719484 3.826124 3.110384 2.433872 1.759219 + H ( 13) + H ( 14) 1.759880 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3344983355 1.82e-01 + 2 -155.4339177289 1.09e-02 + 3 -155.4570521362 2.83e-03 + 4 -155.4585428181 3.33e-04 + 5 -155.4585623861 1.87e-05 + 6 -155.4585624609 2.98e-06 + 7 -155.4585624625 5.10e-07 + 8 -155.4585624626 8.40e-08 + 9 -155.4585624626 8.55e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4585624626 + Total energy in the final basis set = -155.4585624626 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0371 -11.0368 -11.0318 -11.0318 -1.0262 -0.9401 -0.8334 -0.7538 + -0.5969 -0.5770 -0.5519 -0.5138 -0.4952 -0.4704 -0.4335 -0.4240 + -0.4106 + -- Virtual -- + 0.5923 0.6231 0.6267 0.6853 0.6995 0.7096 0.7369 0.7542 + 0.7826 0.7829 0.7917 0.8119 0.8571 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176587 + 2 C -0.097179 + 3 C -0.097179 + 4 C -0.176587 + 5 H 0.057059 + 6 H 0.057316 + 7 H 0.054605 + 8 H 0.050921 + 9 H 0.053865 + 10 H 0.053865 + 11 H 0.050921 + 12 H 0.054605 + 13 H 0.057059 + 14 H 0.057316 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0117 + Tot 0.0117 + Quadrupole Moments (Debye-Ang) + XX -27.2746 XY 0.1798 YY -26.7498 + XZ -0.0000 YZ 0.0000 ZZ -26.5406 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7300 XYZ -0.2160 + YYZ -1.4890 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.3985 + Hexadecapole Moments (Debye-Ang^3) + XXXX -340.1208 XXXY -7.6425 XXYY -65.6572 + XYYY -12.2402 YYYY -68.0435 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.2447 XYZZ -3.2001 YYZZ -28.7526 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -91.3057 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0068470 0.0089260 -0.0089260 0.0068470 0.0000536 0.0015538 + 2 0.0083937 -0.0091409 0.0091412 -0.0083939 0.0000028 -0.0007637 + 3 -0.0104055 0.0146809 0.0146807 -0.0104054 0.0000508 -0.0014222 + 7 8 9 10 11 12 + 1 -0.0016329 0.0078450 -0.0092388 0.0092388 -0.0078450 0.0016329 + 2 0.0005945 -0.0026045 0.0039500 -0.0039500 0.0026043 -0.0005945 + 3 0.0017279 -0.0086904 0.0040586 0.0040587 -0.0086904 0.0017279 + 13 14 + 1 -0.0000536 -0.0015538 + 2 -0.0000028 0.0007636 + 3 0.0000508 -0.0014222 + Max gradient component = 1.468E-02 + RMS gradient = 6.461E-03 + Gradient time: CPU 1.58 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7070003079 -0.0066871284 -0.4176948681 + 2 C 0.6293182108 0.4571006451 0.5824189237 + 3 C -0.6293120855 -0.4570728652 0.5824282144 + 4 C -1.7069945262 0.0066950551 -0.4176944135 + 5 H 2.5397318660 0.6905106259 -0.4326429811 + 6 H 1.3006732652 -0.0719345920 -1.4228897508 + 7 H 2.0878022869 -0.9855520233 -0.1420371007 + 8 H 0.3631290557 1.4506397690 0.2283255137 + 9 H 0.9857650877 0.5695626125 1.6042871360 + 10 H -0.9857586115 -0.5695145429 1.6042987819 + 11 H -0.3631230546 -1.4506190208 0.2283544415 + 12 H -2.0877965135 0.9855653582 -0.1420558623 + 13 H -2.5397260258 -0.6905030697 -0.4326285049 + 14 H -1.3006677924 0.0719227058 -1.4228907063 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458562463 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.482 -90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.930565 0.045000 0.045000 0.061334 0.068112 0.078302 + 0.078305 0.083221 0.083275 0.083465 0.083815 0.103986 + 0.103988 0.132355 0.148325 0.160000 0.183185 0.219560 + 0.219568 0.271754 0.283747 0.283908 0.350357 0.350457 + 0.350673 0.351329 0.352584 0.352589 0.352589 0.352719 + 0.352918 0.353194 1.084755 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00057908 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00404636 + Step Taken. Stepsize is 0.168780 + + Maximum Tolerance Cnvgd? + Gradient 0.027263 0.000300 NO + Displacement 0.128491 0.001200 NO + Energy change 0.003447 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.176915 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7057410639 -0.0097719593 -0.4192939163 + 2 C 0.6308298728 0.4541225615 0.5851513446 + 3 C -0.6308237472 -0.4540947286 0.5851605762 + 4 C -1.7057352839 0.0097798552 -0.4192935224 + 5 H 2.5364623256 0.6896190138 -0.4395309250 + 6 H 1.2819692231 -0.0656064425 -1.4170181931 + 7 H 2.0964618702 -0.9904494174 -0.1620414434 + 8 H 0.3375921910 1.4512421127 0.2592467087 + 9 H 1.0240887193 0.5565813707 1.5932534781 + 10 H -1.0240822465 -0.5565335228 1.5932648792 + 11 H -0.3375861789 -1.4512207500 0.2592756349 + 12 H -2.0964560983 0.9904623609 -0.1620603046 + 13 H -2.5364564898 -0.6896115915 -0.4395164638 + 14 H -1.2819637506 0.0655946667 -1.4170190294 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.37466353 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542577 + C ( 3) 2.581838 1.554551 + C ( 4) 3.411532 2.581838 1.542577 + H ( 5) 1.086119 2.176435 3.519911 4.296374 + H ( 6) 1.085428 2.168590 2.796144 3.150796 1.760568 + H ( 7) 1.086540 2.189329 2.878207 3.939967 1.758758 1.758892 + H ( 8) 2.113483 1.089243 2.162026 2.591026 2.429689 2.450008 + H ( 9) 2.199035 1.086932 2.185510 3.435299 2.537161 3.084697 + H ( 10) 3.435299 2.185510 1.086932 2.199035 4.285164 3.823701 + H ( 11) 2.591026 2.162026 1.089243 2.113483 3.651257 2.711613 + H ( 12) 3.939967 2.878207 2.189329 1.086540 4.650960 3.755524 + H ( 13) 4.296374 3.519911 2.176435 1.086119 5.257070 3.990647 + H ( 14) 3.150796 2.796144 2.168590 1.085428 3.990647 2.567288 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.038579 + H ( 9) 2.573781 1.746788 + H ( 10) 3.606547 2.768560 2.331100 + H ( 11) 2.512849 2.979959 2.768560 1.746788 + H ( 12) 4.637302 2.512849 3.606547 2.573781 3.038579 + H ( 13) 4.650960 3.651257 4.285164 2.537161 2.429689 1.758758 + H ( 14) 3.755524 2.711613 3.823701 3.084697 2.450009 1.758892 + H ( 13) + H ( 14) 1.760568 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3321695724 1.82e-01 + 2 -155.4364124943 1.09e-02 + 3 -155.4595844077 2.83e-03 + 4 -155.4610746072 3.36e-04 + 5 -155.4610945827 1.82e-05 + 6 -155.4610946532 2.87e-06 + 7 -155.4610946546 4.25e-07 + 8 -155.4610946547 6.59e-08 + 9 -155.4610946547 7.74e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4610946547 + Total energy in the final basis set = -155.4610946547 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0320 -11.0320 -1.0263 -0.9399 -0.8336 -0.7539 + -0.5974 -0.5784 -0.5497 -0.5142 -0.4912 -0.4742 -0.4296 -0.4246 + -0.4160 + -- Virtual -- + 0.5948 0.6204 0.6350 0.6832 0.7010 0.7027 0.7342 0.7566 + 0.7840 0.7846 0.7910 0.8121 0.8533 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177065 + 2 C -0.096589 + 3 C -0.096589 + 4 C -0.177065 + 5 H 0.057345 + 6 H 0.056746 + 7 H 0.055320 + 8 H 0.050703 + 9 H 0.053540 + 10 H 0.053540 + 11 H 0.050703 + 12 H 0.055320 + 13 H 0.057345 + 14 H 0.056746 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0080 + Tot 0.0080 + Quadrupole Moments (Debye-Ang) + XX -27.1517 XY 0.1018 YY -26.7304 + XZ -0.0000 YZ 0.0000 ZZ -26.6684 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6236 XYZ -0.1746 + YYZ -1.4756 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.5100 + Hexadecapole Moments (Debye-Ang^3) + XXXX -339.2859 XXXY -7.5531 XXYY -65.5172 + XYYY -12.0834 YYYY -67.7433 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.2501 XYZZ -3.0436 YYZZ -28.7750 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -92.0272 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0025529 0.0081160 -0.0081160 0.0025529 0.0002443 -0.0003773 + 2 0.0041061 -0.0100449 0.0100451 -0.0041062 -0.0002339 -0.0000736 + 3 -0.0054667 0.0102667 0.0102665 -0.0054666 0.0001457 0.0003458 + 7 8 9 10 11 12 + 1 0.0004796 0.0019624 -0.0047067 0.0047067 -0.0019624 -0.0004796 + 2 -0.0001054 -0.0014048 0.0042696 -0.0042695 0.0014047 0.0001054 + 3 -0.0001898 -0.0061757 0.0010740 0.0010741 -0.0061758 -0.0001898 + 13 14 + 1 -0.0002443 0.0003773 + 2 0.0002339 0.0000736 + 3 0.0001457 0.0003458 + Max gradient component = 1.027E-02 + RMS gradient = 4.427E-03 + Gradient time: CPU 1.27 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7057410639 -0.0097719593 -0.4192939163 + 2 C 0.6308298728 0.4541225615 0.5851513446 + 3 C -0.6308237472 -0.4540947286 0.5851605762 + 4 C -1.7057352839 0.0097798552 -0.4192935224 + 5 H 2.5364623256 0.6896190138 -0.4395309250 + 6 H 1.2819692231 -0.0656064425 -1.4170181931 + 7 H 2.0964618702 -0.9904494174 -0.1620414434 + 8 H 0.3375921910 1.4512421127 0.2592467087 + 9 H 1.0240887193 0.5565813707 1.5932534781 + 10 H -1.0240822465 -0.5565335228 1.5932648792 + 11 H -0.3375861789 -1.4512207500 0.2592756349 + 12 H -2.0964560983 0.9904623609 -0.1620603046 + 13 H -2.5364564898 -0.6896115915 -0.4395164638 + 14 H -1.2819637506 0.0655946667 -1.4170190294 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461094655 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.002 -90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.914643 0.032154 0.045000 0.045001 0.068112 0.078296 + 0.078302 0.083221 0.083272 0.083465 0.084116 0.103965 + 0.103988 0.132355 0.133363 0.159986 0.160000 0.215601 + 0.219560 0.223369 0.271609 0.283747 0.287808 0.350357 + 0.350504 0.351920 0.352584 0.352588 0.352589 0.352771 + 0.352918 0.358636 1.111434 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000009 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00304681 + Step Taken. Stepsize is 0.289637 + + Maximum Tolerance Cnvgd? + Gradient 0.008070 0.000300 NO + Displacement 0.193161 0.001200 NO + Energy change -0.002532 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.240733 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7033650104 -0.0025097806 -0.4259929506 + 2 C 0.6281465370 0.4562422830 0.5770070078 + 3 C -0.6281404149 -0.4562146138 0.5770162789 + 4 C -1.7033592330 0.0025175453 -0.4259924138 + 5 H 2.5392250367 0.6908756716 -0.4294343165 + 6 H 1.2929269775 -0.0418544307 -1.4305124324 + 7 H 2.0788489629 -0.9900133236 -0.1746054357 + 8 H 0.3202040813 1.4663672809 0.3102921706 + 9 H 1.0610457772 0.5168964548 1.5730129137 + 10 H -1.0610393114 -0.5168490148 1.5730235381 + 11 H -0.3201980521 -1.4663449052 0.3103213840 + 12 H -2.0788431834 0.9900260275 -0.1746242996 + 13 H -2.5392192060 -0.6908680402 -0.4294198216 + 14 H -1.2929215117 0.0418423752 -1.4305127994 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.43976489 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540311 + C ( 3) 2.578331 1.552686 + C ( 4) 3.406728 2.578331 1.540311 + H ( 5) 1.086028 2.172602 3.515816 4.298066 + H ( 6) 1.085848 2.172595 2.809335 3.160500 1.758496 + H ( 7) 1.085977 2.181998 2.859662 3.918343 1.761327 1.758972 + H ( 8) 2.147755 1.089182 2.160282 2.603801 2.464272 2.500265 + H ( 9) 2.162957 1.087708 2.189133 3.450006 2.495011 3.063843 + H ( 10) 3.450006 2.189133 1.087708 2.162957 4.293057 3.845518 + H ( 11) 2.603801 2.160282 1.089182 2.147755 3.657477 2.768004 + H ( 12) 3.918343 2.859662 2.181998 1.085977 4.634757 3.743109 + H ( 13) 4.298066 3.515816 2.172602 1.086028 5.263061 4.013571 + H ( 14) 3.160500 2.809335 2.172595 1.085848 4.013571 2.587203 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059700 + H ( 9) 2.522077 1.744937 + H ( 10) 3.624499 2.726806 2.360482 + H ( 11) 2.493486 3.001819 2.726806 1.744937 + H ( 12) 4.605101 2.493486 3.624499 2.522077 3.059700 + H ( 13) 4.634757 3.657477 4.293057 2.495011 2.464272 1.761327 + H ( 14) 3.743109 2.768004 3.845518 3.063843 2.500265 1.758972 + H ( 13) + H ( 14) 1.758496 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3388934123 1.82e-01 + 2 -155.4384314704 1.09e-02 + 3 -155.4615936524 2.83e-03 + 4 -155.4630786001 3.41e-04 + 5 -155.4630991542 1.80e-05 + 6 -155.4630992221 2.78e-06 + 7 -155.4630992235 3.71e-07 + 8 -155.4630992235 5.13e-08 + 9 -155.4630992235 6.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4630992235 + Total energy in the final basis set = -155.4630992235 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0376 -11.0318 -11.0318 -1.0268 -0.9405 -0.8335 -0.7535 + -0.5956 -0.5826 -0.5493 -0.5133 -0.4885 -0.4766 -0.4298 -0.4246 + -0.4176 + -- Virtual -- + 0.6008 0.6153 0.6407 0.6837 0.7003 0.7015 0.7341 0.7560 + 0.7846 0.7918 0.7933 0.8150 0.8420 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177566 + 2 C -0.095957 + 3 C -0.095957 + 4 C -0.177566 + 5 H 0.057431 + 6 H 0.056108 + 7 H 0.056234 + 8 H 0.051159 + 9 H 0.052590 + 10 H 0.052590 + 11 H 0.051159 + 12 H 0.056234 + 13 H 0.057431 + 14 H 0.056108 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0114 + Tot 0.0114 + Quadrupole Moments (Debye-Ang) + XX -27.0810 XY 0.0419 YY -26.6765 + XZ -0.0000 YZ -0.0000 ZZ -26.7776 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3461 XYZ -0.1829 + YYZ -1.2800 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.3970 + Hexadecapole Moments (Debye-Ang^3) + XXXX -338.7153 XXXY -7.9262 XXYY -65.5087 + XYYY -12.6335 YYYY -67.4828 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.0457 XYZZ -3.2826 YYZZ -28.8687 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -92.3313 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001270 0.0043208 -0.0043208 -0.0001270 -0.0002608 -0.0005206 + 2 -0.0001651 -0.0062839 0.0062839 0.0001652 0.0002749 0.0003118 + 3 0.0010114 0.0017577 0.0017576 0.0010114 -0.0000750 0.0002609 + 7 8 9 10 11 12 + 1 0.0001925 -0.0010549 0.0000168 -0.0000168 0.0010549 -0.0001925 + 2 -0.0001143 -0.0003337 0.0033512 -0.0033512 0.0003337 0.0001143 + 3 -0.0005191 -0.0019310 -0.0005049 -0.0005048 -0.0019310 -0.0005191 + 13 14 + 1 0.0002608 0.0005206 + 2 -0.0002749 -0.0003118 + 3 -0.0000750 0.0002609 + Max gradient component = 6.284E-03 + RMS gradient = 1.948E-03 + Gradient time: CPU 1.47 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7033650104 -0.0025097806 -0.4259929506 + 2 C 0.6281465370 0.4562422830 0.5770070078 + 3 C -0.6281404149 -0.4562146138 0.5770162789 + 4 C -1.7033592330 0.0025175453 -0.4259924138 + 5 H 2.5392250367 0.6908756716 -0.4294343165 + 6 H 1.2929269775 -0.0418544307 -1.4305124324 + 7 H 2.0788489629 -0.9900133236 -0.1746054357 + 8 H 0.3202040813 1.4663672809 0.3102921706 + 9 H 1.0610457772 0.5168964548 1.5730129137 + 10 H -1.0610393114 -0.5168490148 1.5730235381 + 11 H -0.3201980521 -1.4663449052 0.3103213840 + 12 H -2.0788431834 0.9900260275 -0.1746242996 + 13 H -2.5392192060 -0.6908680402 -0.4294198216 + 14 H -1.2929215117 0.0418423752 -1.4305127994 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463099223 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.002 -90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.875707 0.019854 0.045000 0.045001 0.068112 0.078302 + 0.078583 0.083221 0.083286 0.083465 0.084138 0.103988 + 0.104566 0.132355 0.146485 0.159993 0.160000 0.160494 + 0.219088 0.219560 0.234122 0.271571 0.283747 0.288584 + 0.350357 0.350562 0.350673 0.352079 0.352584 0.352589 + 0.352591 0.352784 0.352918 0.358752 1.180443 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001607 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00097894 + Step Taken. Stepsize is 0.201743 + + Maximum Tolerance Cnvgd? + Gradient 0.006419 0.000300 NO + Displacement 0.107319 0.001200 NO + Energy change -0.002005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.185917 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7033340567 0.0070626891 -0.4329286520 + 2 C 0.6241153252 0.4599065056 0.5718215993 + 3 C -0.6241092050 -0.4598789413 0.5718309401 + 4 C -1.7033282809 -0.0070550603 -0.4329279263 + 5 H 2.5483513476 0.6891448066 -0.4181762314 + 6 H 1.3060777009 -0.0156894815 -1.4431884354 + 7 H 2.0647776797 -0.9875704317 -0.1891659842 + 8 H 0.3174041483 1.4796364765 0.3455096084 + 9 H 1.0660787806 0.4782196158 1.5658949104 + 10 H -1.0660723187 -0.4781723232 1.5659047664 + 11 H -0.3173981073 -1.4796134032 0.3455390796 + 12 H -2.0647718937 0.9875828554 -0.1891848095 + 13 H -2.5483455215 -0.6891369430 -0.4181617592 + 14 H -1.3060722412 0.0156771646 -1.4431882827 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.38104253 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542499 + C ( 3) 2.577706 1.550506 + C ( 4) 3.406692 2.577706 1.542499 + H ( 5) 1.086052 2.176081 3.516373 4.308328 + H ( 6) 1.085797 2.179800 2.825461 3.174465 1.758034 + H ( 7) 1.085982 2.179403 2.843886 3.901212 1.760018 1.758622 + H ( 8) 2.166851 1.088640 2.167807 2.626704 2.487010 2.532374 + H ( 9) 2.150204 1.088048 2.173690 3.449696 2.485590 3.058779 + H ( 10) 3.449696 2.173690 1.088048 2.150204 4.285238 3.859485 + H ( 11) 2.626704 2.167807 1.088640 2.166851 3.674138 2.824587 + H ( 12) 3.901212 2.843886 2.179403 1.085982 4.628435 3.733860 + H ( 13) 4.308328 3.516373 2.176081 1.086052 5.279771 4.044847 + H ( 14) 3.174465 2.825461 2.179800 1.085797 4.044847 2.612338 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.070228 + H ( 9) 2.495231 1.747195 + H ( 10) 3.625187 2.690053 2.336826 + H ( 11) 2.490538 3.026571 2.690053 1.747195 + H ( 12) 4.577599 2.490538 3.625187 2.495231 3.070228 + H ( 13) 4.628435 3.674138 4.285238 2.485590 2.487010 1.760018 + H ( 14) 3.733860 2.824587 3.859485 3.058779 2.532374 1.758622 + H ( 13) + H ( 14) 1.758034 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3356435406 1.82e-01 + 2 -155.4390330685 1.09e-02 + 3 -155.4621759854 2.83e-03 + 4 -155.4636608495 3.42e-04 + 5 -155.4636814618 1.80e-05 + 6 -155.4636815295 2.76e-06 + 7 -155.4636815308 3.63e-07 + 8 -155.4636815308 4.95e-08 + 9 -155.4636815308 6.36e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4636815308 + Total energy in the final basis set = -155.4636815308 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0316 -11.0316 -1.0266 -0.9399 -0.8344 -0.7529 + -0.5936 -0.5846 -0.5490 -0.5128 -0.4882 -0.4770 -0.4335 -0.4219 + -0.4170 + -- Virtual -- + 0.6054 0.6138 0.6404 0.6835 0.6984 0.7001 0.7349 0.7555 + 0.7850 0.7933 0.7934 0.8178 0.8355 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177696 + 2 C -0.095685 + 3 C -0.095685 + 4 C -0.177696 + 5 H 0.057226 + 6 H 0.055837 + 7 H 0.056357 + 8 H 0.052022 + 9 H 0.051938 + 10 H 0.051938 + 11 H 0.052022 + 12 H 0.056357 + 13 H 0.057226 + 14 H 0.055837 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0278 + Tot 0.0278 + Quadrupole Moments (Debye-Ang) + XX -27.0776 XY -0.0031 YY -26.6422 + XZ 0.0000 YZ -0.0000 ZZ -26.8073 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2374 XYZ -0.2082 + YYZ -1.1329 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.2116 + Hexadecapole Moments (Debye-Ang^3) + XXXX -338.4858 XXXY -8.4937 XXYY -65.6607 + XYYY -13.2542 YYYY -67.2985 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.1171 XYZZ -3.6038 YYZZ -29.0258 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -92.7417 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014308 -0.0014814 0.0014814 -0.0014308 -0.0000613 -0.0001188 + 2 -0.0021328 0.0001461 -0.0001461 0.0021328 0.0000034 0.0001842 + 3 0.0018429 -0.0009423 -0.0009423 0.0018429 -0.0001574 0.0002634 + 7 8 9 10 11 12 + 1 0.0003597 -0.0010220 0.0004987 -0.0004987 0.0010220 -0.0003597 + 2 -0.0001495 0.0001765 0.0011299 -0.0011299 -0.0001765 0.0001495 + 3 -0.0004857 0.0000423 -0.0005632 -0.0005632 0.0000423 -0.0004857 + 13 14 + 1 0.0000613 0.0001188 + 2 -0.0000034 -0.0001842 + 3 -0.0001574 0.0002634 + Max gradient component = 2.133E-03 + RMS gradient = 8.877E-04 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7033340567 0.0070626891 -0.4329286520 + 2 C 0.6241153252 0.4599065056 0.5718215993 + 3 C -0.6241092050 -0.4598789413 0.5718309401 + 4 C -1.7033282809 -0.0070550603 -0.4329279263 + 5 H 2.5483513476 0.6891448066 -0.4181762314 + 6 H 1.3060777009 -0.0156894815 -1.4431884354 + 7 H 2.0647776797 -0.9875704317 -0.1891659842 + 8 H 0.3174041483 1.4796364765 0.3455096084 + 9 H 1.0660787806 0.4782196158 1.5658949104 + 10 H -1.0660723187 -0.4781723232 1.5659047664 + 11 H -0.3173981073 -1.4796134032 0.3455390796 + 12 H -2.0647718937 0.9875828554 -0.1891848095 + 13 H -2.5483455215 -0.6891369430 -0.4181617592 + 14 H -1.3060722412 0.0156771646 -1.4431882827 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463681531 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.000 -90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.845526 0.017663 0.045000 0.045003 0.068112 0.078302 + 0.078376 0.083221 0.083277 0.083465 0.083960 0.103988 + 0.104581 0.132355 0.143030 0.160000 0.160020 0.161060 + 0.213243 0.219560 0.224134 0.272766 0.283747 0.294377 + 0.350357 0.350534 0.350673 0.351824 0.352584 0.352589 + 0.352591 0.352770 0.352918 0.357335 1.225997 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000881 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00013022 + Step Taken. Stepsize is 0.057508 + + Maximum Tolerance Cnvgd? + Gradient 0.004859 0.000300 NO + Displacement 0.027701 0.001200 NO + Energy change -0.000582 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.070511 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7050806498 0.0121012938 -0.4346106270 + 2 C 0.6243307472 0.4607797158 0.5681482591 + 3 C -0.6243246284 -0.4607522254 0.5681576159 + 4 C -1.7050748743 -0.0120936976 -0.4346098017 + 5 H 2.5532553500 0.6901097523 -0.4100882921 + 6 H 1.3140056745 -0.0045669269 -1.4476567264 + 7 H 2.0591779892 -0.9850856211 -0.1911758104 + 8 H 0.3231821239 1.4836099359 0.3516526488 + 9 H 1.0646937244 0.4634725998 1.5634972688 + 10 H -1.0646872638 -0.4634253583 1.5635068300 + 11 H -0.3231760808 -1.4835867415 0.3516821977 + 12 H -2.0591721968 0.9850980094 -0.1911945917 + 13 H -2.5532495260 -0.6901017222 -0.4100737938 + 14 H -1.3140002184 0.0045545154 -1.4476563537 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.36714386 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541057 + C ( 3) 2.579780 1.551890 + C ( 4) 3.410241 2.579780 1.541057 + H ( 5) 1.086139 2.174923 3.518304 4.315909 + H ( 6) 1.086039 2.180750 2.833503 3.184520 1.759222 + H ( 7) 1.085830 2.173910 2.837728 3.895584 1.760203 1.759387 + H ( 8) 2.166377 1.087999 2.173750 2.639918 2.486588 2.536516 + H ( 9) 2.146221 1.088415 2.167412 3.448219 2.482382 3.057493 + H ( 10) 3.448219 2.167412 1.088415 2.146221 4.279630 3.864691 + H ( 11) 2.639918 2.173750 1.087999 2.166377 3.684984 2.847013 + H ( 12) 3.895584 2.837728 2.173910 1.085830 4.627031 3.733157 + H ( 13) 4.315909 3.518304 2.174923 1.086139 5.289743 4.062290 + H ( 14) 3.184520 2.833503 2.180750 1.086039 4.062290 2.628022 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066399 + H ( 9) 2.483183 1.749025 + H ( 10) 3.620715 2.680619 2.322370 + H ( 11) 2.493754 3.036780 2.680619 1.749025 + H ( 12) 4.565351 2.493754 3.620715 2.483183 3.066399 + H ( 13) 4.627031 3.684984 4.279630 2.482382 2.486588 1.760203 + H ( 14) 3.733157 2.847013 3.864691 3.057493 2.536517 1.759387 + H ( 13) + H ( 14) 1.759222 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3378598201 1.82e-01 + 2 -155.4391226268 1.09e-02 + 3 -155.4622397453 2.83e-03 + 4 -155.4637229857 3.40e-04 + 5 -155.4637433543 1.79e-05 + 6 -155.4637434218 2.71e-06 + 7 -155.4637434231 3.66e-07 + 8 -155.4637434231 5.09e-08 + 9 -155.4637434231 6.49e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 1.00s + SCF energy in the final basis set = -155.4637434231 + Total energy in the final basis set = -155.4637434231 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0377 -11.0315 -11.0315 -1.0266 -0.9403 -0.8342 -0.7525 + -0.5930 -0.5853 -0.5495 -0.5131 -0.4885 -0.4766 -0.4343 -0.4216 + -0.4163 + -- Virtual -- + 0.6064 0.6148 0.6390 0.6843 0.6997 0.6997 0.7351 0.7542 + 0.7847 0.7937 0.7941 0.8190 0.8342 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177723 + 2 C -0.095657 + 3 C -0.095657 + 4 C -0.177723 + 5 H 0.057251 + 6 H 0.055807 + 7 H 0.056339 + 8 H 0.052282 + 9 H 0.051701 + 10 H 0.051701 + 11 H 0.052282 + 12 H 0.056339 + 13 H 0.057251 + 14 H 0.055807 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0336 + Tot 0.0336 + Quadrupole Moments (Debye-Ang) + XX -27.0900 XY 0.0029 YY -26.6325 + XZ 0.0000 YZ -0.0000 ZZ -26.8101 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1659 XYZ -0.2253 + YYZ -1.0804 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1118 + Hexadecapole Moments (Debye-Ang^3) + XXXX -339.1187 XXXY -8.7815 XXYY -65.8075 + XYYY -13.6040 YYYY -67.2024 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.2286 XYZZ -3.7818 YYZZ -29.0376 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -92.5993 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0011058 -0.0015712 0.0015712 -0.0011058 0.0000375 -0.0001886 + 2 -0.0015140 0.0026649 -0.0026650 0.0015140 0.0000555 0.0001095 + 3 0.0022717 -0.0022518 -0.0022518 0.0022717 0.0000005 0.0000355 + 7 8 9 10 11 12 + 1 -0.0000528 -0.0000894 0.0003650 -0.0003650 0.0000894 0.0000528 + 2 -0.0000134 -0.0000270 0.0000686 -0.0000686 0.0000270 0.0000134 + 3 0.0000427 0.0000648 -0.0001634 -0.0001634 0.0000648 0.0000427 + 13 14 + 1 -0.0000375 0.0001886 + 2 -0.0000555 -0.0001095 + 3 0.0000005 0.0000355 + Max gradient component = 2.665E-03 + RMS gradient = 1.059E-03 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7050806498 0.0121012938 -0.4346106270 + 2 C 0.6243307472 0.4607797158 0.5681482591 + 3 C -0.6243246284 -0.4607522254 0.5681576159 + 4 C -1.7050748743 -0.0120936976 -0.4346098017 + 5 H 2.5532553500 0.6901097523 -0.4100882921 + 6 H 1.3140056745 -0.0045669269 -1.4476567264 + 7 H 2.0591779892 -0.9850856211 -0.1911758104 + 8 H 0.3231821239 1.4836099359 0.3516526488 + 9 H 1.0646937244 0.4634725998 1.5634972688 + 10 H -1.0646872638 -0.4634253583 1.5635068300 + 11 H -0.3231760808 -1.4835867415 0.3516821977 + 12 H -2.0591721968 0.9850980094 -0.1911945917 + 13 H -2.5532495260 -0.6901017222 -0.4100737938 + 14 H -1.3140002184 0.0045545154 -1.4476563537 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463743423 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.000 -90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018832 0.044977 0.078395 0.083339 0.083482 0.103901 + 0.135112 0.160516 0.163979 0.194278 0.223818 0.274809 + 0.318406 0.350585 0.351785 0.352659 0.352952 0.361633 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000829 + Step Taken. Stepsize is 0.007346 + + Maximum Tolerance Cnvgd? + Gradient 0.000791 0.000300 NO + Displacement 0.004301 0.001200 NO + Energy change -0.000062 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.012470 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7057178218 0.0120758243 -0.4349390945 + 2 C 0.6240078076 0.4605224642 0.5681915706 + 3 C -0.6240016895 -0.4604949738 0.5682009214 + 4 C -1.7057120469 -0.0120682342 -0.4349382700 + 5 H 2.5537842305 0.6900274023 -0.4092282174 + 6 H 1.3166397955 -0.0047549734 -1.4486947468 + 7 H 2.0601945509 -0.9850728174 -0.1918969440 + 8 H 0.3233176140 1.4835111052 0.3517105001 + 9 H 1.0618931467 0.4623272245 1.5646236722 + 10 H -1.0618866844 -0.4622799620 1.5646332098 + 11 H -0.3233115697 -1.4834879097 0.3517400457 + 12 H -2.0601887572 0.9850851942 -0.1919157266 + 13 H -2.5537784077 -0.6900193531 -0.4092137199 + 14 H -1.3166343410 0.0047425383 -1.4486943771 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.34541458 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541905 + C ( 3) 2.580156 1.551064 + C ( 4) 3.411515 2.580156 1.541905 + H ( 5) 1.086046 2.175330 3.518152 4.317049 + H ( 6) 1.085986 2.182671 2.835781 3.187847 1.758903 + H ( 7) 1.085831 2.174882 2.838633 3.897160 1.759780 1.758817 + H ( 8) 2.166788 1.088019 2.173348 2.640556 2.486690 2.538323 + H ( 9) 2.148369 1.088404 2.164879 3.447164 2.484689 3.059926 + H ( 10) 3.447164 2.164879 1.088404 2.148369 4.277501 3.866117 + H ( 11) 2.640556 2.173348 1.088019 2.166788 3.685230 2.849150 + H ( 12) 3.897160 2.838634 2.174882 1.085831 4.628502 3.736609 + H ( 13) 4.317048 3.518152 2.175330 1.086046 5.290721 4.065740 + H ( 14) 3.187847 2.835781 2.182671 1.085986 4.065740 2.633291 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066946 + H ( 9) 2.485344 1.749134 + H ( 10) 3.620235 2.678820 2.316320 + H ( 11) 2.495007 3.036645 2.678820 1.749134 + H ( 12) 4.567174 2.495007 3.620235 2.485344 3.066946 + H ( 13) 4.628502 3.685230 4.277501 2.484689 2.486690 1.759780 + H ( 14) 3.736609 2.849150 3.866117 3.059926 2.538323 1.758817 + H ( 13) + H ( 14) 1.758903 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3367921168 1.82e-01 + 2 -155.4391235314 1.09e-02 + 3 -155.4622421432 2.83e-03 + 4 -155.4637259067 3.40e-04 + 5 -155.4637462848 1.79e-05 + 6 -155.4637463526 2.71e-06 + 7 -155.4637463538 3.68e-07 + 8 -155.4637463539 5.17e-08 + 9 -155.4637463539 6.58e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4637463539 + Total energy in the final basis set = -155.4637463539 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0265 -0.9401 -0.8345 -0.7525 + -0.5929 -0.5852 -0.5495 -0.5130 -0.4888 -0.4765 -0.4342 -0.4218 + -0.4162 + -- Virtual -- + 0.6066 0.6149 0.6386 0.6839 0.6994 0.6994 0.7355 0.7545 + 0.7847 0.7936 0.7938 0.8189 0.8345 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177766 + 2 C -0.095641 + 3 C -0.095641 + 4 C -0.177766 + 5 H 0.057228 + 6 H 0.055854 + 7 H 0.056292 + 8 H 0.052307 + 9 H 0.051725 + 10 H 0.051725 + 11 H 0.052307 + 12 H 0.056292 + 13 H 0.057228 + 14 H 0.055854 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0340 + Tot 0.0340 + Quadrupole Moments (Debye-Ang) + XX -27.0958 XY -0.0008 YY -26.6340 + XZ 0.0000 YZ -0.0000 ZZ -26.7997 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1832 XYZ -0.2235 + YYZ -1.0785 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.0995 + Hexadecapole Moments (Debye-Ang^3) + XXXX -339.3247 XXXY -8.7772 XXYY -65.8398 + XYYY -13.5797 YYYY -67.1750 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.2686 XYZZ -3.7817 YYZZ -29.0464 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -92.6180 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0011486 -0.0021434 0.0021434 -0.0011486 -0.0000286 0.0000770 + 2 -0.0015445 0.0026252 -0.0026252 0.0015445 -0.0000290 -0.0000184 + 3 0.0016724 -0.0016686 -0.0016686 0.0016724 0.0000041 -0.0000186 + 7 8 9 10 11 12 + 1 -0.0000017 -0.0000698 -0.0000547 0.0000547 0.0000698 0.0000017 + 2 0.0000047 -0.0000129 -0.0000294 0.0000294 0.0000129 -0.0000047 + 3 -0.0000547 0.0000294 0.0000361 0.0000361 0.0000294 -0.0000547 + 13 14 + 1 0.0000286 -0.0000770 + 2 0.0000290 0.0000184 + 3 0.0000040 -0.0000186 + Max gradient component = 2.625E-03 + RMS gradient = 9.951E-04 + Gradient time: CPU 1.44 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7057178218 0.0120758243 -0.4349390945 + 2 C 0.6240078076 0.4605224642 0.5681915706 + 3 C -0.6240016895 -0.4604949738 0.5682009214 + 4 C -1.7057120469 -0.0120682342 -0.4349382700 + 5 H 2.5537842305 0.6900274023 -0.4092282174 + 6 H 1.3166397955 -0.0047549734 -1.4486947468 + 7 H 2.0601945509 -0.9850728174 -0.1918969440 + 8 H 0.3233176140 1.4835111052 0.3517105001 + 9 H 1.0618931467 0.4623272245 1.5646236722 + 10 H -1.0618866844 -0.4622799620 1.5646332098 + 11 H -0.3233115697 -1.4834879097 0.3517400457 + 12 H -2.0601887572 0.9850851942 -0.1919157266 + 13 H -2.5537784077 -0.6900193531 -0.4092137199 + 14 H -1.3166343410 0.0047425383 -1.4486943771 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463746354 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.000 -90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018603 0.044440 0.078459 0.083287 0.083413 0.109662 + 0.128843 0.160524 0.170675 0.192991 0.225332 0.276802 + 0.349604 0.350815 0.351790 0.352727 0.356513 0.409141 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000095 + Step Taken. Stepsize is 0.003066 + + Maximum Tolerance Cnvgd? + Gradient 0.000384 0.000300 NO + Displacement 0.001709 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003799 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7057471344 0.0120775514 -0.4347602158 + 2 C 0.6242244015 0.4605112472 0.5681416530 + 3 C -0.6242182835 -0.4604837580 0.5681510033 + 4 C -1.7057413593 -0.0120699575 -0.4347593914 + 5 H 2.5537593687 0.6901764993 -0.4094467776 + 6 H 1.3161039074 -0.0049464963 -1.4482980001 + 7 H 2.0603800239 -0.9849756338 -0.1914448983 + 8 H 0.3238746861 1.4834938919 0.3510906466 + 9 H 1.0622533294 0.4628701521 1.5644843274 + 10 H -1.0622468673 -0.4628228932 1.5644938756 + 11 H -0.3238686420 -1.4834707088 0.3511201913 + 12 H -2.0603742284 0.9849880201 -0.1914636797 + 13 H -2.5537535469 -0.6901684527 -0.4094322759 + 14 H -1.3160984533 0.0049340677 -1.4482976350 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.34768088 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541621 + C ( 3) 2.580288 1.551400 + C ( 4) 3.411574 2.580288 1.541621 + H ( 5) 1.086086 2.175208 3.518417 4.317075 + H ( 6) 1.085988 2.182058 2.835213 3.187297 1.759034 + H ( 7) 1.085855 2.174614 2.838863 3.897360 1.759853 1.759001 + H ( 8) 2.166148 1.088032 2.173717 2.640760 2.485992 2.537277 + H ( 9) 2.148087 1.088381 2.165514 3.447367 2.484484 3.059436 + H ( 10) 3.447367 2.165514 1.088381 2.148087 4.278008 3.865633 + H ( 11) 2.640760 2.173717 1.088032 2.166148 3.685641 2.848412 + H ( 12) 3.897360 2.838863 2.174614 1.085855 4.628678 3.736336 + H ( 13) 4.317075 3.518417 2.175208 1.086086 5.290750 4.065042 + H ( 14) 3.187297 2.835213 2.182058 1.085988 4.065042 2.632221 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066454 + H ( 9) 2.485116 1.749057 + H ( 10) 3.620326 2.679894 2.317414 + H ( 11) 2.495499 3.036849 2.679894 1.749057 + H ( 12) 4.567425 2.495499 3.620326 2.485116 3.066454 + H ( 13) 4.628678 3.685641 4.278008 2.484484 2.485992 1.759853 + H ( 14) 3.736336 2.848412 3.865633 3.059436 2.537277 1.759001 + H ( 13) + H ( 14) 1.759034 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3370291680 1.82e-01 + 2 -155.4391236619 1.09e-02 + 3 -155.4622427042 2.83e-03 + 4 -155.4637263917 3.40e-04 + 5 -155.4637467724 1.79e-05 + 6 -155.4637468401 2.71e-06 + 7 -155.4637468414 3.68e-07 + 8 -155.4637468414 5.17e-08 + 9 -155.4637468414 6.57e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 1.00s + SCF energy in the final basis set = -155.4637468414 + Total energy in the final basis set = -155.4637468414 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0265 -0.9402 -0.8344 -0.7525 + -0.5929 -0.5852 -0.5495 -0.5131 -0.4887 -0.4765 -0.4341 -0.4218 + -0.4162 + -- Virtual -- + 0.6064 0.6150 0.6386 0.6841 0.6995 0.6996 0.7354 0.7544 + 0.7847 0.7936 0.7939 0.8188 0.8345 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177750 + 2 C -0.095648 + 3 C -0.095648 + 4 C -0.177750 + 5 H 0.057234 + 6 H 0.055852 + 7 H 0.056290 + 8 H 0.052291 + 9 H 0.051731 + 10 H 0.051731 + 11 H 0.052291 + 12 H 0.056290 + 13 H 0.057234 + 14 H 0.055852 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0338 + Tot 0.0338 + Quadrupole Moments (Debye-Ang) + XX -27.0948 XY 0.0017 YY -26.6340 + XZ 0.0000 YZ -0.0000 ZZ -26.8014 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1799 XYZ -0.2240 + YYZ -1.0803 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1018 + Hexadecapole Moments (Debye-Ang^3) + XXXX -339.3432 XXXY -8.7810 XXYY -65.8410 + XYYY -13.5856 YYYY -67.1805 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.2698 XYZZ -3.7823 YYZZ -29.0414 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -92.5962 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010641 -0.0018811 0.0018811 -0.0010641 0.0000102 0.0000068 + 2 -0.0014299 0.0025688 -0.0025689 0.0014299 -0.0000094 0.0000126 + 3 0.0017775 -0.0017592 -0.0017592 0.0017774 0.0000069 0.0000039 + 7 8 9 10 11 12 + 1 -0.0000063 -0.0000070 -0.0000008 0.0000008 0.0000070 0.0000063 + 2 -0.0000105 0.0000021 0.0000123 -0.0000123 -0.0000021 0.0000105 + 3 -0.0000092 -0.0000097 -0.0000101 -0.0000101 -0.0000097 -0.0000092 + 13 14 + 1 -0.0000102 -0.0000068 + 2 0.0000094 -0.0000126 + 3 0.0000069 0.0000039 + Max gradient component = 2.569E-03 + RMS gradient = 9.653E-04 + Gradient time: CPU 1.31 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7057471344 0.0120775514 -0.4347602158 + 2 C 0.6242244015 0.4605112472 0.5681416530 + 3 C -0.6242182835 -0.4604837580 0.5681510033 + 4 C -1.7057413593 -0.0120699575 -0.4347593914 + 5 H 2.5537593687 0.6901764993 -0.4094467776 + 6 H 1.3161039074 -0.0049464963 -1.4482980001 + 7 H 2.0603800239 -0.9849756338 -0.1914448983 + 8 H 0.3238746861 1.4834938919 0.3510906466 + 9 H 1.0622533294 0.4628701521 1.5644843274 + 10 H -1.0622468673 -0.4628228932 1.5644938756 + 11 H -0.3238686420 -1.4834707088 0.3511201913 + 12 H -2.0603742284 0.9849880201 -0.1914636797 + 13 H -2.5537535469 -0.6901684527 -0.4094322759 + 14 H -1.3160984533 0.0049340677 -1.4482976350 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463746841 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.000 -90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018435 0.042171 0.078582 0.083274 0.083436 0.110230 + 0.129293 0.160682 0.170312 0.192357 0.226006 0.279062 + 0.349585 0.351030 0.351805 0.352736 0.358887 0.414658 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000004 + Step Taken. Stepsize is 0.000926 + + Maximum Tolerance Cnvgd? + Gradient 0.000026 0.000300 YES + Displacement 0.000573 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541621 + C ( 3) 2.580288 1.551400 + C ( 4) 3.411574 2.580288 1.541621 + H ( 5) 1.086086 2.175208 3.518417 4.317075 + H ( 6) 1.085988 2.182058 2.835213 3.187297 1.759034 + H ( 7) 1.085855 2.174614 2.838863 3.897360 1.759853 1.759001 + H ( 8) 2.166148 1.088032 2.173717 2.640760 2.485992 2.537277 + H ( 9) 2.148087 1.088381 2.165514 3.447367 2.484484 3.059436 + H ( 10) 3.447367 2.165514 1.088381 2.148087 4.278008 3.865633 + H ( 11) 2.640760 2.173717 1.088032 2.166148 3.685641 2.848412 + H ( 12) 3.897360 2.838863 2.174614 1.085855 4.628678 3.736336 + H ( 13) 4.317075 3.518417 2.175208 1.086086 5.290750 4.065042 + H ( 14) 3.187297 2.835213 2.182058 1.085988 4.065042 2.632221 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066454 + H ( 9) 2.485116 1.749057 + H ( 10) 3.620326 2.679894 2.317414 + H ( 11) 2.495499 3.036849 2.679894 1.749057 + H ( 12) 4.567425 2.495499 3.620326 2.485116 3.066454 + H ( 13) 4.628678 3.685641 4.278008 2.484484 2.485992 1.759853 + H ( 14) 3.736336 2.848412 3.865633 3.059436 2.537277 1.759001 + H ( 13) + H ( 14) 1.759034 + + Final energy is -155.463746841388 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7057471344 0.0120775514 -0.4347602158 + 2 C 0.6242244015 0.4605112472 0.5681416530 + 3 C -0.6242182835 -0.4604837580 0.5681510033 + 4 C -1.7057413593 -0.0120699575 -0.4347593914 + 5 H 2.5537593687 0.6901764993 -0.4094467776 + 6 H 1.3161039074 -0.0049464963 -1.4482980001 + 7 H 2.0603800239 -0.9849756338 -0.1914448983 + 8 H 0.3238746861 1.4834938919 0.3510906466 + 9 H 1.0622533294 0.4628701521 1.5644843274 + 10 H -1.0622468673 -0.4628228932 1.5644938756 + 11 H -0.3238686420 -1.4834707088 0.3511201913 + 12 H -2.0603742284 0.9849880201 -0.1914636797 + 13 H -2.5537535469 -0.6901684527 -0.4094322759 + 14 H -1.3160984533 0.0049340677 -1.4482976350 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088032 +H 1 1.088381 2 106.958572 +C 1 1.541621 2 109.717153 3 -117.245905 0 +H 4 1.085855 1 110.514435 2 176.415624 0 +H 4 1.085988 1 111.100171 2 -63.495136 0 +H 4 1.086086 1 110.547906 2 56.598840 0 +C 1 1.551400 2 109.634640 3 118.015303 0 +H 8 1.088032 1 109.634640 2 155.544857 0 +H 8 1.088381 1 108.974549 2 -87.701941 0 +C 8 1.541621 1 113.070887 2 32.772423 0 +H 11 1.085855 8 110.514435 1 -60.857818 0 +H 11 1.085988 8 111.100171 1 59.231421 0 +H 11 1.086086 8 110.547906 1 179.325398 0 +$end + +PES scan, value: -90.0000 energy: -155.4637468414 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541621 + C ( 3) 2.580288 1.551400 + C ( 4) 3.411574 2.580288 1.541621 + H ( 5) 1.086086 2.175208 3.518417 4.317075 + H ( 6) 1.085988 2.182058 2.835213 3.187297 1.759034 + H ( 7) 1.085855 2.174614 2.838863 3.897360 1.759853 1.759001 + H ( 8) 2.166148 1.088032 2.173717 2.640760 2.485992 2.537277 + H ( 9) 2.148087 1.088381 2.165514 3.447367 2.484484 3.059436 + H ( 10) 3.447367 2.165514 1.088381 2.148087 4.278008 3.865633 + H ( 11) 2.640760 2.173717 1.088032 2.166148 3.685641 2.848412 + H ( 12) 3.897360 2.838863 2.174614 1.085855 4.628678 3.736336 + H ( 13) 4.317075 3.518417 2.175208 1.086086 5.290750 4.065042 + H ( 14) 3.187297 2.835213 2.182058 1.085988 4.065042 2.632221 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066454 + H ( 9) 2.485116 1.749057 + H ( 10) 3.620326 2.679894 2.317414 + H ( 11) 2.495499 3.036849 2.679894 1.749057 + H ( 12) 4.567425 2.495499 3.620326 2.485116 3.066454 + H ( 13) 4.628678 3.685641 4.278008 2.484484 2.485992 1.759853 + H ( 14) 3.736336 2.848412 3.865633 3.059436 2.537277 1.759001 + H ( 13) + H ( 14) 1.759034 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3370291753 1.82e-01 + 2 -155.4391236692 1.09e-02 + 3 -155.4622427115 2.83e-03 + 4 -155.4637263990 3.40e-04 + 5 -155.4637467797 1.79e-05 + 6 -155.4637468474 2.71e-06 + 7 -155.4637468486 3.68e-07 + 8 -155.4637468487 5.17e-08 + 9 -155.4637468487 6.57e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.18s wall 0.00s + SCF energy in the final basis set = -155.4637468487 + Total energy in the final basis set = -155.4637468487 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0265 -0.9402 -0.8344 -0.7525 + -0.5929 -0.5852 -0.5495 -0.5131 -0.4887 -0.4765 -0.4341 -0.4218 + -0.4162 + -- Virtual -- + 0.6064 0.6150 0.6386 0.6841 0.6995 0.6996 0.7354 0.7544 + 0.7847 0.7936 0.7939 0.8188 0.8345 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177750 + 2 C -0.095648 + 3 C -0.095648 + 4 C -0.177750 + 5 H 0.057234 + 6 H 0.055852 + 7 H 0.056290 + 8 H 0.052291 + 9 H 0.051731 + 10 H 0.051731 + 11 H 0.052291 + 12 H 0.056290 + 13 H 0.057234 + 14 H 0.055852 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0338 + Tot 0.0338 + Quadrupole Moments (Debye-Ang) + XX -27.0948 XY 0.0017 YY -26.6340 + XZ 0.0000 YZ -0.0000 ZZ -26.8014 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1799 XYZ -0.2240 + YYZ -1.0803 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1018 + Hexadecapole Moments (Debye-Ang^3) + XXXX -339.3432 XXXY -8.7810 XXYY -65.8410 + XYYY -13.5856 YYYY -67.1805 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.2698 XYZZ -3.7823 YYZZ -29.0414 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -92.5962 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010641 -0.0018811 0.0018811 -0.0010641 0.0000102 0.0000068 + 2 -0.0014299 0.0025688 -0.0025689 0.0014299 -0.0000094 0.0000126 + 3 0.0017775 -0.0017592 -0.0017592 0.0017774 0.0000069 0.0000039 + 7 8 9 10 11 12 + 1 -0.0000063 -0.0000070 -0.0000008 0.0000008 0.0000070 0.0000063 + 2 -0.0000105 0.0000021 0.0000123 -0.0000123 -0.0000021 0.0000105 + 3 -0.0000092 -0.0000097 -0.0000101 -0.0000101 -0.0000097 -0.0000092 + 13 14 + 1 -0.0000102 -0.0000068 + 2 0.0000094 -0.0000126 + 3 0.0000069 0.0000039 + Max gradient component = 2.569E-03 + RMS gradient = 9.653E-04 + Gradient time: CPU 1.70 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7057471344 0.0120775514 -0.4347602158 + 2 C 0.6242244015 0.4605112472 0.5681416530 + 3 C -0.6242182835 -0.4604837580 0.5681510033 + 4 C -1.7057413593 -0.0120699575 -0.4347593914 + 5 H 2.5537593687 0.6901764993 -0.4094467776 + 6 H 1.3161039074 -0.0049464963 -1.4482980001 + 7 H 2.0603800239 -0.9849756338 -0.1914448983 + 8 H 0.3238746861 1.4834938919 0.3510906466 + 9 H 1.0622533294 0.4628701521 1.5644843274 + 10 H -1.0622468673 -0.4628228932 1.5644938756 + 11 H -0.3238686420 -1.4834707088 0.3511201913 + 12 H -2.0603742284 0.9849880201 -0.1914636797 + 13 H -2.5537535469 -0.6901684527 -0.4094322759 + 14 H -1.3160984533 0.0049340677 -1.4482976350 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463746849 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.000 -75.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053594 0.068094 0.078322 + 0.078351 0.083087 0.083087 0.083534 0.083534 0.104009 + 0.104015 0.121310 0.132391 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219640 0.219640 0.275325 + 0.283758 0.283758 0.350004 0.350004 0.350410 0.350410 + 0.352689 0.352689 0.352804 0.352804 0.352960 0.352960 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03293908 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03341659 + Step Taken. Stepsize is 0.253393 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253392 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.892950 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6275338542 0.0403891615 -0.4732671037 + 2 C 0.6454921020 0.4301548033 0.6493180318 + 3 C -0.6454859558 -0.4301257036 0.6493267871 + 4 C -1.6275280919 -0.0403823312 -0.4732657442 + 5 H 2.4882014117 0.7028301648 -0.4737965422 + 6 H 1.1520370379 0.1024174911 -1.4476614750 + 7 H 1.9813679651 -0.9765876264 -0.3331780958 + 8 H 0.3958311947 1.4663038969 0.4305452717 + 9 H 1.0781546406 0.4094926108 1.6478061430 + 10 H -1.0781481515 -0.4094437000 1.6478146368 + 11 H -0.3958251244 -1.4662791377 0.4305744990 + 12 H -1.9813622198 0.9765972061 -0.3331967420 + 13 H -2.4881956089 -0.7028233977 -0.4737818026 + 14 H -1.1520315833 -0.1024299084 -1.4476590403 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.94033635 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541597 + C ( 3) 2.578414 1.551356 + C ( 4) 3.256064 2.578414 1.541597 + H ( 5) 1.086083 2.175159 3.516389 4.182295 + H ( 6) 1.085997 2.182046 2.812837 2.948868 1.759046 + H ( 7) 1.085848 2.174577 2.857324 3.730983 1.759857 1.759010 + H ( 8) 2.089785 1.088024 2.174546 2.679731 2.403901 2.441248 + H ( 9) 2.221938 1.088394 2.161679 3.467283 2.564269 3.111539 + H ( 10) 3.467283 2.161679 1.088394 2.221938 4.296189 3.849377 + H ( 11) 2.679731 2.174546 1.088024 2.089785 3.720286 2.895593 + H ( 12) 3.730983 2.857324 2.174577 1.085848 4.480147 3.438664 + H ( 13) 4.182295 3.516389 2.175159 1.086083 5.171111 3.853329 + H ( 14) 2.948868 2.812837 2.182046 1.085997 3.853329 2.313157 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.010800 + H ( 9) 2.580952 1.750468 + H ( 10) 3.688716 2.678206 2.306577 + H ( 11) 2.544438 3.037559 2.678206 1.750468 + H ( 12) 4.417936 2.544438 3.688716 2.580952 3.010800 + H ( 13) 4.480147 3.720286 4.296189 2.564269 2.403901 1.759857 + H ( 14) 3.438664 2.895593 3.849377 3.111539 2.441248 1.759010 + H ( 13) + H ( 14) 1.759046 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000105 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3401165114 1.82e-01 + 2 -155.4356413747 1.09e-02 + 3 -155.4587964703 2.83e-03 + 4 -155.4602834789 3.35e-04 + 5 -155.4603032748 1.86e-05 + 6 -155.4603033505 2.66e-06 + 7 -155.4603033518 5.04e-07 + 8 -155.4603033519 8.47e-08 + 9 -155.4603033519 8.66e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4603033519 + Total energy in the final basis set = -155.4603033519 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0377 -11.0374 -11.0314 -11.0314 -1.0274 -0.9386 -0.8369 -0.7509 + -0.5943 -0.5839 -0.5510 -0.5082 -0.5013 -0.4680 -0.4334 -0.4237 + -0.4131 + -- Virtual -- + 0.5988 0.6233 0.6293 0.6822 0.6914 0.7181 0.7340 0.7549 + 0.7877 0.7883 0.7956 0.8063 0.8499 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177734 + 2 C -0.096261 + 3 C -0.096261 + 4 C -0.177734 + 5 H 0.057268 + 6 H 0.057904 + 7 H 0.054486 + 8 H 0.050492 + 9 H 0.053845 + 10 H 0.053845 + 11 H 0.050492 + 12 H 0.054486 + 13 H 0.057268 + 14 H 0.057904 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0006 + Tot 0.0006 + Quadrupole Moments (Debye-Ang) + XX -27.2349 XY 0.1446 YY -26.7177 + XZ -0.0000 YZ 0.0000 ZZ -26.6181 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7595 XYZ -0.1865 + YYZ -1.6357 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.6157 + Hexadecapole Moments (Debye-Ang^3) + XXXX -317.2481 XXXY -10.9078 XXYY -61.8222 + XYYY -15.5505 YYYY -65.1934 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.4756 XYZZ -4.3953 YYZZ -30.7192 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -103.6879 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0072865 0.0091749 -0.0091749 0.0072865 0.0000632 0.0007552 + 2 0.0095179 -0.0105309 0.0105312 -0.0095181 0.0000366 -0.0007829 + 3 -0.0087630 0.0128360 0.0128357 -0.0087628 -0.0000374 -0.0019041 + 7 8 9 10 11 12 + 1 -0.0014992 0.0070610 -0.0085695 0.0085695 -0.0070610 0.0014992 + 2 0.0004980 -0.0018502 0.0036601 -0.0036600 0.0018500 -0.0004979 + 3 0.0018915 -0.0091090 0.0050860 0.0050861 -0.0091091 0.0018915 + 13 14 + 1 -0.0000632 -0.0007552 + 2 -0.0000366 0.0007828 + 3 -0.0000374 -0.0019041 + Max gradient component = 1.284E-02 + RMS gradient = 6.325E-03 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6275338542 0.0403891615 -0.4732671037 + 2 C 0.6454921020 0.4301548033 0.6493180318 + 3 C -0.6454859558 -0.4301257036 0.6493267871 + 4 C -1.6275280919 -0.0403823312 -0.4732657442 + 5 H 2.4882014117 0.7028301648 -0.4737965422 + 6 H 1.1520370379 0.1024174911 -1.4476614750 + 7 H 1.9813679651 -0.9765876264 -0.3331780958 + 8 H 0.3958311947 1.4663038969 0.4305452717 + 9 H 1.0781546406 0.4094926108 1.6478061430 + 10 H -1.0781481515 -0.4094437000 1.6478146368 + 11 H -0.3958251244 -1.4662791377 0.4305744990 + 12 H -1.9813622198 0.9765972061 -0.3331967420 + 13 H -2.4881956089 -0.7028233977 -0.4737818026 + 14 H -1.1520315833 -0.1024299084 -1.4476590403 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460303352 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.482 -75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.925571 0.045000 0.045006 0.060872 0.068094 0.078351 + 0.078361 0.083087 0.083198 0.083534 0.083791 0.104009 + 0.104015 0.132391 0.147568 0.160000 0.176421 0.219640 + 0.222004 0.275325 0.283758 0.284027 0.350004 0.350112 + 0.350410 0.350995 0.352689 0.352689 0.352804 0.352920 + 0.352960 0.353571 1.090328 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00067313 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00409525 + Step Taken. Stepsize is 0.171580 + + Maximum Tolerance Cnvgd? + Gradient 0.029852 0.000300 NO + Displacement 0.132947 0.001200 NO + Energy change 0.003443 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.175133 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6333728415 0.0381528349 -0.4741981845 + 2 C 0.6491295144 0.4245675491 0.6492978786 + 3 C -0.6491233677 -0.4245384500 0.6493065238 + 4 C -1.6333670795 -0.0381460231 -0.4741968675 + 5 H 2.4920984033 0.7029863657 -0.4720144609 + 6 H 1.1485846429 0.1133613192 -1.4415897847 + 7 H 1.9949564057 -0.9795221781 -0.3550894037 + 8 H 0.3772217460 1.4629665345 0.4623209150 + 9 H 1.1150500596 0.3910477701 1.6310394773 + 10 H -1.1150435768 -0.3909991935 1.6310476166 + 11 H -0.3772156645 -1.4629411447 0.4623500682 + 12 H -1.9949506646 0.9795313246 -0.3551081057 + 13 H -2.4920926020 -0.7029795609 -0.4719997133 + 14 H -1.1485791877 -0.1133736184 -1.4415871357 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.79962964 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542820 + C ( 3) 2.585756 1.551271 + C ( 4) 3.267631 2.585756 1.542820 + H ( 5) 1.086010 2.175176 3.520788 4.191509 + H ( 6) 1.084676 2.172122 2.809437 2.949247 1.758625 + H ( 7) 1.086551 2.188952 2.882356 3.750348 1.758311 1.758187 + H ( 8) 2.117800 1.089572 2.156623 2.678222 2.433774 2.457908 + H ( 9) 2.196638 1.087208 2.177450 3.488556 2.533062 3.085334 + H ( 10) 3.488556 2.177450 1.087208 2.196638 4.316381 3.849609 + H ( 11) 2.678222 2.156623 1.089572 2.117800 3.714464 2.904786 + H ( 12) 3.750348 2.882356 2.188952 1.086551 4.497083 3.436933 + H ( 13) 4.191509 3.520788 2.175176 1.086010 5.178697 3.855003 + H ( 14) 2.949247 2.809437 2.172122 1.084676 3.855003 2.308326 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.041542 + H ( 9) 2.568541 1.749086 + H ( 10) 3.736736 2.651408 2.363242 + H ( 11) 2.555211 3.021607 2.651408 1.749086 + H ( 12) 4.444913 2.555211 3.736736 2.568541 3.041542 + H ( 13) 4.497083 3.714464 4.316381 2.533062 2.433774 1.758311 + H ( 14) 3.436933 2.904786 3.849609 3.085334 2.457908 1.758187 + H ( 13) + H ( 14) 1.758625 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000105 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3359697263 1.82e-01 + 2 -155.4380337395 1.09e-02 + 3 -155.4612499597 2.83e-03 + 4 -155.4627386390 3.39e-04 + 5 -155.4627589120 1.83e-05 + 6 -155.4627589838 2.59e-06 + 7 -155.4627589849 4.19e-07 + 8 -155.4627589850 6.51e-08 + 9 -155.4627589850 7.77e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4627589850 + Total energy in the final basis set = -155.4627589850 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0317 -11.0317 -1.0269 -0.9387 -0.8373 -0.7506 + -0.5947 -0.5854 -0.5486 -0.5089 -0.4971 -0.4725 -0.4291 -0.4241 + -0.4182 + -- Virtual -- + 0.5993 0.6205 0.6388 0.6847 0.6889 0.7106 0.7318 0.7577 + 0.7899 0.7905 0.7943 0.8052 0.8455 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178335 + 2 C -0.095658 + 3 C -0.095658 + 4 C -0.178335 + 5 H 0.057689 + 6 H 0.057511 + 7 H 0.055207 + 8 H 0.049992 + 9 H 0.053594 + 10 H 0.053594 + 11 H 0.049992 + 12 H 0.055207 + 13 H 0.057689 + 14 H 0.057511 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0031 + Tot 0.0031 + Quadrupole Moments (Debye-Ang) + XX -27.0947 XY 0.0635 YY -26.7095 + XZ -0.0000 YZ -0.0000 ZZ -26.7361 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6706 XYZ -0.1411 + YYZ -1.6000 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7152 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.8778 XXXY -10.8093 XXYY -62.0843 + XYYY -15.4229 YYYY -64.7257 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.7803 XYZZ -4.3351 YYZZ -30.5813 + XZZZ 0.0001 YZZZ -0.0002 ZZZZ -104.2431 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0026791 0.0091442 -0.0091442 0.0026791 0.0002361 -0.0005284 + 2 0.0051612 -0.0122672 0.0122674 -0.0051613 -0.0002431 -0.0002596 + 3 -0.0050428 0.0092380 0.0092378 -0.0050427 -0.0001119 0.0004498 + 7 8 9 10 11 12 + 1 0.0004921 0.0011882 -0.0039412 0.0039412 -0.0011882 -0.0004921 + 2 -0.0000698 -0.0008526 0.0040348 -0.0040348 0.0008525 0.0000698 + 3 -0.0002290 -0.0060160 0.0017120 0.0017121 -0.0060160 -0.0002290 + 13 14 + 1 -0.0002361 0.0005284 + 2 0.0002431 0.0002596 + 3 -0.0001119 0.0004498 + Max gradient component = 1.227E-02 + RMS gradient = 4.643E-03 + Gradient time: CPU 1.54 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6333728415 0.0381528349 -0.4741981845 + 2 C 0.6491295144 0.4245675491 0.6492978786 + 3 C -0.6491233677 -0.4245384500 0.6493065238 + 4 C -1.6333670795 -0.0381460231 -0.4741968675 + 5 H 2.4920984033 0.7029863657 -0.4720144609 + 6 H 1.1485846429 0.1133613192 -1.4415897847 + 7 H 1.9949564057 -0.9795221781 -0.3550894037 + 8 H 0.3772217460 1.4629665345 0.4623209150 + 9 H 1.1150500596 0.3910477701 1.6310394773 + 10 H -1.1150435768 -0.3909991935 1.6310476166 + 11 H -0.3772156645 -1.4629411447 0.4623500682 + 12 H -1.9949506646 0.9795313246 -0.3551081057 + 13 H -2.4920926020 -0.7029795609 -0.4719997133 + 14 H -1.1485791877 -0.1133736184 -1.4415871357 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462758985 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.002 -75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.911182 0.032583 0.045000 0.045029 0.078328 0.078351 + 0.083087 0.083139 0.083534 0.084083 0.103986 0.104015 + 0.132391 0.135445 0.159913 0.160000 0.204302 0.219640 + 0.231561 0.275783 0.283758 0.290043 0.350004 0.350183 + 0.350410 0.351460 0.352688 0.352689 0.352804 0.352913 + 0.352960 0.359480 1.115456 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000014 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00271001 + Step Taken. Stepsize is 0.273472 + + Maximum Tolerance Cnvgd? + Gradient 0.007499 0.000300 NO + Displacement 0.186070 0.001200 NO + Energy change -0.002456 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.241403 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6342111659 0.0470151808 -0.4795401420 + 2 C 0.6467911466 0.4257945537 0.6402947248 + 3 C -0.6467850027 -0.4257656338 0.6403033923 + 4 C -1.6342054059 -0.0470084744 -0.4795386498 + 5 H 2.4983088411 0.7042020003 -0.4541761984 + 6 H 1.1677574647 0.1433858903 -1.4544237230 + 7 H 1.9804515171 -0.9764692892 -0.3689721814 + 8 H 0.3678899996 1.4715311849 0.5118523443 + 9 H 1.1443208379 0.3510922967 1.6047314831 + 10 H -1.1443143642 -0.3510442449 1.6047388386 + 11 H -0.3678839000 -1.4715048127 0.5118816608 + 12 H -1.9804457754 0.9764781651 -0.3689908305 + 13 H -2.4983030381 -0.7041948374 -0.4541614203 + 14 H -1.1677520160 -0.1433984500 -1.4544204749 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.82337287 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540293 + C ( 3) 2.584669 1.548707 + C ( 4) 3.269769 2.584669 1.540293 + H ( 5) 1.085911 2.168754 3.516579 4.200314 + H ( 6) 1.085018 2.176926 2.829201 2.972818 1.756524 + H ( 7) 1.086107 2.182570 2.867801 3.733881 1.760708 1.758622 + H ( 8) 2.148412 1.089885 2.155412 2.701334 2.461847 2.503997 + H ( 9) 2.162555 1.087775 2.177542 3.496123 2.489392 3.066288 + H ( 10) 3.496123 2.177542 1.087775 2.162555 4.315250 3.866344 + H ( 11) 2.701334 2.155412 1.089885 2.148412 3.725859 2.971939 + H ( 12) 3.733881 2.867801 2.182570 1.086107 4.487832 3.432694 + H ( 13) 4.200314 3.516579 2.168754 1.085911 5.191311 3.893445 + H ( 14) 2.972818 2.829201 2.176926 1.085018 3.893445 2.353051 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060868 + H ( 9) 2.521317 1.747173 + H ( 10) 3.748447 2.608245 2.393919 + H ( 11) 2.556490 3.033616 2.608245 1.747173 + H ( 12) 4.416187 2.556490 3.748447 2.521317 3.060868 + H ( 13) 4.487832 3.725859 4.315250 2.489392 2.461847 1.760708 + H ( 14) 3.432694 2.971939 3.866344 3.066288 2.503997 1.758622 + H ( 13) + H ( 14) 1.756524 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3438651430 1.82e-01 + 2 -155.4398286876 1.09e-02 + 3 -155.4630347247 2.83e-03 + 4 -155.4645183710 3.44e-04 + 5 -155.4645392794 1.80e-05 + 6 -155.4645393490 2.52e-06 + 7 -155.4645393501 3.74e-07 + 8 -155.4645393501 5.22e-08 + 9 -155.4645393501 6.60e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4645393501 + Total energy in the final basis set = -155.4645393501 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0381 -11.0316 -11.0316 -1.0274 -0.9396 -0.8374 -0.7499 + -0.5929 -0.5890 -0.5483 -0.5086 -0.4946 -0.4751 -0.4292 -0.4248 + -0.4187 + -- Virtual -- + 0.6038 0.6171 0.6440 0.6851 0.6902 0.7095 0.7325 0.7567 + 0.7916 0.7943 0.7956 0.8101 0.8336 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178734 + 2 C -0.095090 + 3 C -0.095090 + 4 C -0.178734 + 5 H 0.057750 + 6 H 0.056949 + 7 H 0.056091 + 8 H 0.050329 + 9 H 0.052704 + 10 H 0.052704 + 11 H 0.050329 + 12 H 0.056091 + 13 H 0.057750 + 14 H 0.056949 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0201 + Tot 0.0201 + Quadrupole Moments (Debye-Ang) + XX -27.0313 XY 0.0048 YY -26.6574 + XZ 0.0000 YZ -0.0000 ZZ -26.8330 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4126 XYZ -0.1489 + YYZ -1.3810 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.6477 + Hexadecapole Moments (Debye-Ang^3) + XXXX -319.3725 XXXY -11.3301 XXYY -62.2585 + XYYY -16.0172 YYYY -64.5499 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.7929 XYZZ -4.6369 YYZZ -30.4863 + XZZZ 0.0001 YZZZ -0.0002 ZZZZ -104.4324 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004895 0.0052484 -0.0052484 0.0004895 -0.0003818 -0.0003153 + 2 0.0006028 -0.0085244 0.0085244 -0.0006028 0.0003963 0.0000998 + 3 0.0001363 0.0018986 0.0018985 0.0001363 -0.0000108 0.0003849 + 7 8 9 10 11 12 + 1 0.0003005 -0.0011855 0.0000878 -0.0000878 0.0011855 -0.0003005 + 2 -0.0000590 0.0001606 0.0029449 -0.0029449 -0.0001607 0.0000590 + 3 -0.0004722 -0.0017090 -0.0002278 -0.0002278 -0.0017090 -0.0004722 + 13 14 + 1 0.0003818 0.0003153 + 2 -0.0003963 -0.0000998 + 3 -0.0000108 0.0003849 + Max gradient component = 8.524E-03 + RMS gradient = 2.374E-03 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6342111659 0.0470151808 -0.4795401420 + 2 C 0.6467911466 0.4257945537 0.6402947248 + 3 C -0.6467850027 -0.4257656338 0.6403033923 + 4 C -1.6342054059 -0.0470084744 -0.4795386498 + 5 H 2.4983088411 0.7042020003 -0.4541761984 + 6 H 1.1677574647 0.1433858903 -1.4544237230 + 7 H 1.9804515171 -0.9764692892 -0.3689721814 + 8 H 0.3678899996 1.4715311849 0.5118523443 + 9 H 1.1443208379 0.3510922967 1.6047314831 + 10 H -1.1443143642 -0.3510442449 1.6047388386 + 11 H -0.3678839000 -1.4715048127 0.5118816608 + 12 H -1.9804457754 0.9764781651 -0.3689908305 + 13 H -2.4983030381 -0.7041948374 -0.4541614203 + 14 H -1.1677520160 -0.1433984500 -1.4544204749 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.464539350 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.002 -75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.873588 0.020214 0.045000 0.045054 0.068094 0.078351 + 0.078697 0.083087 0.083275 0.083534 0.084084 0.104015 + 0.104459 0.132391 0.147183 0.159980 0.160000 0.161529 + 0.207905 0.219640 0.239939 0.275740 0.283758 0.290917 + 0.350004 0.350287 0.350410 0.351832 0.352689 0.352701 + 0.352804 0.352926 0.352960 0.359798 1.181619 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001465 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00085356 + Step Taken. Stepsize is 0.186407 + + Maximum Tolerance Cnvgd? + Gradient 0.006117 0.000300 NO + Displacement 0.105033 0.001200 NO + Energy change -0.001780 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.176655 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6334630290 0.0581998116 -0.4853084747 + 2 C 0.6427218712 0.4307276990 0.6367574133 + 3 C -0.6427157289 -0.4306988501 0.6367661765 + 4 C -1.6334572707 -0.0581932186 -0.4853067611 + 5 H 2.5080885668 0.7007315822 -0.4452823409 + 6 H 1.1784419199 0.1725657197 -1.4637443484 + 7 H 1.9641356025 -0.9711996393 -0.3831268764 + 8 H 0.3675772171 1.4804462132 0.5458812296 + 9 H 1.1470128389 0.3182923921 1.5945894767 + 10 H -1.1470063690 -0.3182445443 1.5945961819 + 11 H -0.3675711061 -1.4804191666 0.5459107203 + 12 H -1.9641298593 0.9712082388 -0.3831454292 + 13 H -2.5080827653 -0.7007242380 -0.4452676245 + 14 H -1.1784364754 -0.1725784703 -1.4637405196 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.75804764 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542523 + C ( 3) 2.584388 1.547387 + C ( 4) 3.268993 2.584388 1.542523 + H ( 5) 1.086011 2.173317 3.518314 4.210697 + H ( 6) 1.085109 2.183060 2.844765 2.986196 1.756185 + H ( 7) 1.086024 2.179839 2.850964 3.713044 1.759290 1.758763 + H ( 8) 2.165318 1.088978 2.163661 2.726701 2.484381 2.531136 + H ( 9) 2.151803 1.088298 2.163687 3.492667 2.481907 3.061965 + H ( 10) 3.492667 2.163687 1.088298 2.151803 4.308032 3.873248 + H ( 11) 2.726701 2.163661 1.088978 2.165318 3.742900 3.026752 + H ( 12) 3.713044 2.850964 2.179839 1.086024 4.480821 3.417789 + H ( 13) 4.210697 3.518314 2.173317 1.086011 5.208268 3.923059 + H ( 14) 2.986196 2.844765 2.183060 1.085109 3.923059 2.382016 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.069629 + H ( 9) 2.498368 1.748688 + H ( 10) 3.743921 2.574695 2.380694 + H ( 11) 2.561107 3.050765 2.574695 1.748688 + H ( 12) 4.382262 2.561108 3.743921 2.498368 3.069629 + H ( 13) 4.480821 3.742900 4.308032 2.481907 2.484381 1.759290 + H ( 14) 3.417789 3.026752 3.873248 3.061965 2.531136 1.758763 + H ( 13) + H ( 14) 1.756185 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3394917494 1.82e-01 + 2 -155.4403406655 1.09e-02 + 3 -155.4635285515 2.83e-03 + 4 -155.4650128515 3.45e-04 + 5 -155.4650338069 1.80e-05 + 6 -155.4650338764 2.52e-06 + 7 -155.4650338775 3.70e-07 + 8 -155.4650338776 5.17e-08 + 9 -155.4650338776 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 1.00s + SCF energy in the final basis set = -155.4650338776 + Total energy in the final basis set = -155.4650338776 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0387 -11.0383 -11.0313 -11.0313 -1.0271 -0.9389 -0.8380 -0.7494 + -0.5909 -0.5906 -0.5480 -0.5083 -0.4939 -0.4757 -0.4323 -0.4224 + -0.4183 + -- Virtual -- + 0.6080 0.6163 0.6427 0.6851 0.6894 0.7080 0.7333 0.7555 + 0.7918 0.7933 0.7955 0.8156 0.8264 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178803 + 2 C -0.094879 + 3 C -0.094879 + 4 C -0.178803 + 5 H 0.057496 + 6 H 0.056641 + 7 H 0.056224 + 8 H 0.051286 + 9 H 0.052035 + 10 H 0.052035 + 11 H 0.051286 + 12 H 0.056224 + 13 H 0.057496 + 14 H 0.056641 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0345 + Tot 0.0345 + Quadrupole Moments (Debye-Ang) + XX -27.0325 XY -0.0328 YY -26.6218 + XZ 0.0000 YZ -0.0000 ZZ -26.8598 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3470 XYZ -0.1739 + YYZ -1.2319 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.5362 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.8080 XXXY -12.0430 XXYY -62.4043 + XYYY -16.7367 YYYY -64.6279 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8614 XYZZ -4.9878 YYZZ -30.5564 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -105.0138 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007681 -0.0005042 0.0005042 -0.0007681 -0.0000830 -0.0000023 + 2 -0.0012745 -0.0011379 0.0011379 0.0012745 0.0000952 0.0000513 + 3 0.0004875 -0.0000330 -0.0000330 0.0004874 -0.0002448 0.0002871 + 7 8 9 10 11 12 + 1 0.0004271 -0.0006529 0.0004409 -0.0004409 0.0006529 -0.0004271 + 2 -0.0000017 0.0002142 0.0008424 -0.0008424 -0.0002142 0.0000017 + 3 -0.0003339 0.0002526 -0.0004155 -0.0004154 0.0002526 -0.0003339 + 13 14 + 1 0.0000830 0.0000023 + 2 -0.0000953 -0.0000513 + 3 -0.0002448 0.0002871 + Max gradient component = 1.274E-03 + RMS gradient = 5.376E-04 + Gradient time: CPU 1.66 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6334630290 0.0581998116 -0.4853084747 + 2 C 0.6427218712 0.4307276990 0.6367574133 + 3 C -0.6427157289 -0.4306988501 0.6367661765 + 4 C -1.6334572707 -0.0581932186 -0.4853067611 + 5 H 2.5080885668 0.7007315822 -0.4452823409 + 6 H 1.1784419199 0.1725657197 -1.4637443484 + 7 H 1.9641356025 -0.9711996393 -0.3831268764 + 8 H 0.3675772171 1.4804462132 0.5458812296 + 9 H 1.1470128389 0.3182923921 1.5945894767 + 10 H -1.1470063690 -0.3182445443 1.5945961819 + 11 H -0.3675711061 -1.4804191666 0.5459107203 + 12 H -1.9641298593 0.9712082388 -0.3831454292 + 13 H -2.5080827653 -0.7007242380 -0.4452676245 + 14 H -1.1784364754 -0.1725784703 -1.4637405196 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465033878 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.848008 0.018496 0.045000 0.045182 0.068094 0.078351 + 0.078437 0.083087 0.083207 0.083534 0.083938 0.104015 + 0.104291 0.132391 0.144200 0.160000 0.160000 0.160000 + 0.160096 0.161831 0.201137 0.219640 0.232866 0.276511 + 0.283758 0.296685 0.350004 0.350281 0.350410 0.351388 + 0.352689 0.352695 0.352804 0.352918 0.352960 0.357563 + 1.218330 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000657 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00008560 + Step Taken. Stepsize is 0.043803 + + Maximum Tolerance Cnvgd? + Gradient 0.004132 0.000300 NO + Displacement 0.020048 0.001200 NO + Energy change -0.000495 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.054109 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6331860785 0.0627496881 -0.4863427795 + 2 C 0.6421441472 0.4322656356 0.6343468602 + 3 C -0.6421380059 -0.4322368353 0.6343556532 + 4 C -1.6331803205 -0.0627431150 -0.4863409762 + 5 H 2.5112330920 0.7001639547 -0.4390975676 + 6 H 1.1821535700 0.1829525046 -1.4662405362 + 7 H 1.9564553276 -0.9690061889 -0.3851614530 + 8 H 0.3704193332 1.4829000885 0.5501169599 + 9 H 1.1446023325 0.3087294481 1.5921444883 + 10 H -1.1445958634 -0.3086816503 1.5921510029 + 11 H -0.3704132208 -1.4828729587 0.5501464988 + 12 H -1.9564495812 0.9690147506 -0.3851799669 + 13 H -2.5112272909 -0.7001564843 -0.4390828594 + 14 H -1.1821481276 -0.1829653084 -1.4662365009 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.79004583 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540990 + C ( 3) 2.584197 1.548142 + C ( 4) 3.268776 2.584197 1.540990 + H ( 5) 1.086046 2.171991 3.518293 4.214312 + H ( 6) 1.085393 2.183171 2.849386 2.991099 1.757550 + H ( 7) 1.085938 2.174942 2.842573 3.703651 1.759777 1.759342 + H ( 8) 2.164638 1.088468 2.167976 2.734533 2.484815 2.532681 + H ( 9) 2.149263 1.088624 2.158433 3.489150 2.479283 3.061201 + H ( 10) 3.489150 2.158433 1.088624 2.149263 4.302188 3.874174 + H ( 11) 2.734533 2.167976 1.088468 2.164638 3.748085 3.041588 + H ( 12) 3.703652 2.842573 2.174942 1.085938 4.476089 3.411366 + H ( 13) 4.214312 3.518293 2.171991 1.086046 5.214020 3.933954 + H ( 14) 2.991099 2.849386 2.183171 1.085393 3.933954 2.392450 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066284 + H ( 9) 2.490272 1.750388 + H ( 10) 3.736618 2.567269 2.370997 + H ( 11) 2.559917 3.056901 2.567269 1.750388 + H ( 12) 4.366549 2.559917 3.736618 2.490272 3.066284 + H ( 13) 4.476089 3.748085 4.302188 2.479283 2.484815 1.759777 + H ( 14) 3.411366 3.041588 3.874174 3.061201 2.532681 1.759342 + H ( 13) + H ( 14) 1.757550 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3426825520 1.82e-01 + 2 -155.4404149832 1.09e-02 + 3 -155.4635713913 2.83e-03 + 4 -155.4650533819 3.43e-04 + 5 -155.4650740737 1.80e-05 + 6 -155.4650741428 2.46e-06 + 7 -155.4650741438 3.73e-07 + 8 -155.4650741439 5.33e-08 + 9 -155.4650741439 6.80e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4650741439 + Total energy in the final basis set = -155.4650741439 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0273 -0.9393 -0.8378 -0.7491 + -0.5912 -0.5905 -0.5485 -0.5086 -0.4942 -0.4754 -0.4329 -0.4222 + -0.4176 + -- Virtual -- + 0.6091 0.6174 0.6411 0.6856 0.6893 0.7096 0.7336 0.7544 + 0.7915 0.7933 0.7957 0.8172 0.8253 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178792 + 2 C -0.094862 + 3 C -0.094862 + 4 C -0.178792 + 5 H 0.057504 + 6 H 0.056599 + 7 H 0.056205 + 8 H 0.051515 + 9 H 0.051830 + 10 H 0.051830 + 11 H 0.051515 + 12 H 0.056205 + 13 H 0.057504 + 14 H 0.056599 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0386 + Tot 0.0386 + Quadrupole Moments (Debye-Ang) + XX -27.0478 XY -0.0300 YY -26.6114 + XZ 0.0000 YZ -0.0000 ZZ -26.8656 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2943 XYZ -0.1863 + YYZ -1.1926 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4748 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.6665 XXXY -12.3017 XXYY -62.4417 + XYYY -17.0408 YYYY -64.6785 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8668 XYZZ -5.1309 YYZZ -30.5545 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -104.9115 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003978 -0.0006298 0.0006298 -0.0003978 -0.0000512 -0.0001476 + 2 -0.0007653 0.0011076 -0.0011076 0.0007654 0.0001462 -0.0000189 + 3 0.0009713 -0.0011477 -0.0011477 0.0009713 -0.0000243 0.0000458 + 7 8 9 10 11 12 + 1 0.0000543 0.0000398 0.0002189 -0.0002189 -0.0000398 -0.0000543 + 2 0.0000091 0.0000541 -0.0000701 0.0000701 -0.0000541 -0.0000091 + 3 0.0001225 0.0001460 -0.0001137 -0.0001137 0.0001460 0.0001225 + 13 14 + 1 0.0000512 0.0001476 + 2 -0.0001462 0.0000189 + 3 -0.0000243 0.0000458 + Max gradient component = 1.148E-03 + RMS gradient = 4.774E-04 + Gradient time: CPU 1.25 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6331860785 0.0627496881 -0.4863427795 + 2 C 0.6421441472 0.4322656356 0.6343468602 + 3 C -0.6421380059 -0.4322368353 0.6343556532 + 4 C -1.6331803205 -0.0627431150 -0.4863409762 + 5 H 2.5112330920 0.7001639547 -0.4390975676 + 6 H 1.1821535700 0.1829525046 -1.4662405362 + 7 H 1.9564553276 -0.9690061889 -0.3851614530 + 8 H 0.3704193332 1.4829000885 0.5501169599 + 9 H 1.1446023325 0.3087294481 1.5921444883 + 10 H -1.1445958634 -0.3086816503 1.5921510029 + 11 H -0.3704132208 -1.4828729587 0.5501464988 + 12 H -1.9564495812 0.9690147506 -0.3851799669 + 13 H -2.5112272909 -0.7001564843 -0.4390828594 + 14 H -1.1821481276 -0.1829653084 -1.4662365009 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465074144 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019297 0.043985 0.078092 0.082829 0.083763 0.102905 + 0.138001 0.161146 0.164368 0.190275 0.230448 0.277070 + 0.327040 0.350193 0.351297 0.352742 0.353073 0.362559 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000659 + Step Taken. Stepsize is 0.008940 + + Maximum Tolerance Cnvgd? + Gradient 0.000645 0.000300 NO + Displacement 0.005385 0.001200 NO + Energy change -0.000040 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.012105 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6336691547 0.0632624943 -0.4865857944 + 2 C 0.6418729350 0.4324692386 0.6346509890 + 3 C -0.6418667937 -0.4324404328 0.6346597857 + 4 C -1.6336633968 -0.0632559258 -0.4865839809 + 5 H 2.5125961475 0.6992555044 -0.4380703291 + 6 H 1.1841880702 0.1847031161 -1.4670197008 + 7 H 1.9558777398 -0.9689261227 -0.3867127091 + 8 H 0.3700543229 1.4830039457 0.5502300268 + 9 H 1.1426141861 0.3084610719 1.5932734758 + 10 H -1.1426077166 -0.3084132526 1.5932799841 + 11 H -0.3700482104 -1.4829768141 0.5502595668 + 12 H -1.9558719918 0.9689346554 -0.3867312229 + 13 H -2.5125903473 -0.6992480115 -0.4380556373 + 14 H -1.1841826289 -0.1847159375 -1.4670156304 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.76351675 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541799 + C ( 3) 2.584759 1.547920 + C ( 4) 3.269781 2.584759 1.541799 + H ( 5) 1.085980 2.172904 3.518824 4.216070 + H ( 6) 1.085372 2.184608 2.851736 2.993831 1.757319 + H ( 7) 1.085913 2.175707 2.842410 3.703379 1.759376 1.758815 + H ( 8) 2.165035 1.088410 2.167958 2.735103 2.486259 2.533317 + H ( 9) 2.151063 1.088612 2.156907 3.488796 2.481114 3.063077 + H ( 10) 3.488796 2.156907 1.088612 2.151063 4.301429 3.875897 + H ( 11) 2.735103 2.167958 1.088410 2.165035 3.748143 3.044047 + H ( 12) 3.703379 2.842410 2.175707 1.085913 4.476893 3.412040 + H ( 13) 4.216070 3.518824 2.172904 1.085980 5.216159 3.937805 + H ( 14) 2.993831 2.851736 2.184608 1.085372 3.937805 2.397009 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066702 + H ( 9) 2.492681 1.750525 + H ( 10) 3.735942 2.566179 2.367018 + H ( 11) 2.559706 3.056926 2.566179 1.750525 + H ( 12) 4.365443 2.559706 3.735942 2.492681 3.066702 + H ( 13) 4.476893 3.748143 4.301429 2.481114 2.486259 1.759376 + H ( 14) 3.412040 3.044047 3.875897 3.063077 2.533317 1.758815 + H ( 13) + H ( 14) 1.757319 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3409928937 1.82e-01 + 2 -155.4404152782 1.09e-02 + 3 -155.4635740855 2.83e-03 + 4 -155.4650568588 3.43e-04 + 5 -155.4650775383 1.80e-05 + 6 -155.4650776077 2.47e-06 + 7 -155.4650776087 3.75e-07 + 8 -155.4650776088 5.41e-08 + 9 -155.4650776088 6.88e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 1.00s + SCF energy in the final basis set = -155.4650776088 + Total energy in the final basis set = -155.4650776088 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0271 -0.9391 -0.8380 -0.7491 + -0.5911 -0.5903 -0.5484 -0.5086 -0.4943 -0.4753 -0.4329 -0.4223 + -0.4175 + -- Virtual -- + 0.6092 0.6175 0.6407 0.6853 0.6891 0.7093 0.7340 0.7546 + 0.7914 0.7931 0.7956 0.8171 0.8252 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178827 + 2 C -0.094845 + 3 C -0.094845 + 4 C -0.178827 + 5 H 0.057486 + 6 H 0.056618 + 7 H 0.056166 + 8 H 0.051553 + 9 H 0.051849 + 10 H 0.051849 + 11 H 0.051553 + 12 H 0.056166 + 13 H 0.057486 + 14 H 0.056618 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0389 + Tot 0.0389 + Quadrupole Moments (Debye-Ang) + XX -27.0516 XY -0.0318 YY -26.6132 + XZ 0.0000 YZ -0.0000 ZZ -26.8569 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3105 XYZ -0.1842 + YYZ -1.1941 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4713 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.7715 XXXY -12.3315 XXYY -62.4793 + XYYY -17.0752 YYYY -64.6891 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8979 XYZZ -5.1429 YYZZ -30.5702 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -104.9597 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005206 -0.0009677 0.0009677 -0.0005206 -0.0000635 0.0000354 + 2 -0.0007087 0.0013119 -0.0013119 0.0007087 0.0000441 -0.0001197 + 3 0.0005045 -0.0005830 -0.0005829 0.0005045 -0.0000737 -0.0000217 + 7 8 9 10 11 12 + 1 0.0000701 0.0000732 -0.0000751 0.0000751 -0.0000732 -0.0000701 + 2 0.0000522 0.0000079 -0.0001438 0.0001438 -0.0000079 -0.0000522 + 3 0.0000377 0.0001047 0.0000314 0.0000314 0.0001047 0.0000377 + 13 14 + 1 0.0000635 -0.0000354 + 2 -0.0000441 0.0001197 + 3 -0.0000737 -0.0000217 + Max gradient component = 1.312E-03 + RMS gradient = 4.421E-04 + Gradient time: CPU 1.52 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6336691547 0.0632624943 -0.4865857944 + 2 C 0.6418729350 0.4324692386 0.6346509890 + 3 C -0.6418667937 -0.4324404328 0.6346597857 + 4 C -1.6336633968 -0.0632559258 -0.4865839809 + 5 H 2.5125961475 0.6992555044 -0.4380703291 + 6 H 1.1841880702 0.1847031161 -1.4670197008 + 7 H 1.9558777398 -0.9689261227 -0.3867127091 + 8 H 0.3700543229 1.4830039457 0.5502300268 + 9 H 1.1426141861 0.3084610719 1.5932734758 + 10 H -1.1426077166 -0.3084132526 1.5932799841 + 11 H -0.3700482104 -1.4829768141 0.5502595668 + 12 H -1.9558719918 0.9689346554 -0.3867312229 + 13 H -2.5125903473 -0.6992480115 -0.4380556373 + 14 H -1.1841826289 -0.1847159375 -1.4670156304 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465077609 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019358 0.024617 0.078328 0.083042 0.084021 0.109279 + 0.140711 0.160993 0.171891 0.206210 0.234147 0.278217 + 0.349923 0.351157 0.351678 0.352813 0.358280 0.445044 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000262 + Step Taken. Stepsize is 0.009398 + + Maximum Tolerance Cnvgd? + Gradient 0.000223 0.000300 YES + Displacement 0.007173 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.008990 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6335637145 0.0636247790 -0.4864967879 + 2 C 0.6418025682 0.4326525575 0.6347195613 + 3 C -0.6417964270 -0.4326237507 0.6347283612 + 4 C -1.6335579566 -0.0636182084 -0.4864949675 + 5 H 2.5133398324 0.6984003347 -0.4369890853 + 6 H 1.1843403295 0.1867774490 -1.4668426724 + 7 H 1.9544856937 -0.9691075286 -0.3877946458 + 8 H 0.3698888277 1.4831110155 0.5495999233 + 9 H 1.1421912923 0.3091454383 1.5935696431 + 10 H -1.1421848228 -0.3090976145 1.5935761645 + 11 H -0.3698827154 -1.4830838967 0.5496294642 + 12 H -1.9544799433 0.9691160412 -0.3878131653 + 13 H -2.5133340335 -0.6983928176 -0.4369744086 + 14 H -1.1843348892 -0.1867902694 -1.4668385612 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.76598583 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541719 + C ( 3) 2.584700 1.548008 + C ( 4) 3.269599 2.584700 1.541719 + H ( 5) 1.086000 2.172978 3.518903 4.216620 + H ( 6) 1.085378 2.184346 2.852198 2.994049 1.757440 + H ( 7) 1.085942 2.175685 2.841487 3.701852 1.759352 1.758846 + H ( 8) 2.164558 1.088414 2.168131 2.734897 2.486667 2.531769 + H ( 9) 2.151372 1.088594 2.156898 3.488611 2.480874 3.063148 + H ( 10) 3.488611 2.156898 1.088594 2.151372 4.301291 3.876180 + H ( 11) 2.734897 2.168131 1.088414 2.164558 3.747701 3.044701 + H ( 12) 3.701852 2.841487 2.175685 1.085942 4.476284 3.410066 + H ( 13) 4.216620 3.518903 2.172978 1.086000 5.217133 3.939156 + H ( 14) 2.994049 2.852198 2.184346 1.085378 3.939156 2.397952 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066436 + H ( 9) 2.493904 1.750577 + H ( 10) 3.735079 2.566762 2.366558 + H ( 11) 2.558442 3.057053 2.566762 1.750577 + H ( 12) 4.363109 2.558442 3.735079 2.493904 3.066436 + H ( 13) 4.476284 3.747701 4.301291 2.480874 2.486667 1.759352 + H ( 14) 3.410066 3.044701 3.876180 3.063148 2.531769 1.758846 + H ( 13) + H ( 14) 1.757440 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3410283944 1.82e-01 + 2 -155.4404180415 1.09e-02 + 3 -155.4635764665 2.83e-03 + 4 -155.4650592098 3.43e-04 + 5 -155.4650798856 1.80e-05 + 6 -155.4650799548 2.46e-06 + 7 -155.4650799559 3.75e-07 + 8 -155.4650799559 5.42e-08 + 9 -155.4650799559 6.89e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.32s wall 0.00s + SCF energy in the final basis set = -155.4650799559 + Total energy in the final basis set = -155.4650799559 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8380 -0.7492 + -0.5911 -0.5904 -0.5484 -0.5087 -0.4943 -0.4752 -0.4329 -0.4224 + -0.4175 + -- Virtual -- + 0.6091 0.6175 0.6406 0.6854 0.6891 0.7094 0.7341 0.7546 + 0.7913 0.7931 0.7956 0.8170 0.8253 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178815 + 2 C -0.094848 + 3 C -0.094848 + 4 C -0.178815 + 5 H 0.057484 + 6 H 0.056622 + 7 H 0.056150 + 8 H 0.051552 + 9 H 0.051856 + 10 H 0.051856 + 11 H 0.051552 + 12 H 0.056150 + 13 H 0.057484 + 14 H 0.056622 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0387 + Tot 0.0387 + Quadrupole Moments (Debye-Ang) + XX -27.0523 XY -0.0309 YY -26.6136 + XZ 0.0000 YZ -0.0000 ZZ -26.8567 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3108 XYZ -0.1817 + YYZ -1.1982 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4719 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.7047 XXXY -12.3524 XXYY -62.4842 + XYYY -17.1101 YYYY -64.7087 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8917 XYZZ -5.1511 YYZZ -30.5722 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -104.9516 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004574 -0.0008814 0.0008814 -0.0004574 -0.0000299 0.0000090 + 2 -0.0006086 0.0012924 -0.0012924 0.0006087 0.0000316 -0.0001183 + 3 0.0005040 -0.0005525 -0.0005524 0.0005040 -0.0000649 -0.0000178 + 7 8 9 10 11 12 + 1 0.0000716 0.0001126 -0.0001237 0.0001237 -0.0001126 -0.0000716 + 2 0.0000303 0.0000150 -0.0001326 0.0001326 -0.0000150 -0.0000303 + 3 0.0000449 0.0000399 0.0000464 0.0000464 0.0000399 0.0000449 + 13 14 + 1 0.0000299 -0.0000090 + 2 -0.0000316 0.0001183 + 3 -0.0000649 -0.0000178 + Max gradient component = 1.292E-03 + RMS gradient = 4.177E-04 + Gradient time: CPU 1.45 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6335637145 0.0636247790 -0.4864967879 + 2 C 0.6418025682 0.4326525575 0.6347195613 + 3 C -0.6417964270 -0.4326237507 0.6347283612 + 4 C -1.6335579566 -0.0636182084 -0.4864949675 + 5 H 2.5133398324 0.6984003347 -0.4369890853 + 6 H 1.1843403295 0.1867774490 -1.4668426724 + 7 H 1.9544856937 -0.9691075286 -0.3877946458 + 8 H 0.3698888277 1.4831110155 0.5495999233 + 9 H 1.1421912923 0.3091454383 1.5935696431 + 10 H -1.1421848228 -0.3090976145 1.5935761645 + 11 H -0.3698827154 -1.4830838967 0.5496294642 + 12 H -1.9544799433 0.9691160412 -0.3878131653 + 13 H -2.5133340335 -0.6983928176 -0.4369744086 + 14 H -1.1843348892 -0.1867902694 -1.4668385612 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465079956 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003874 0.022045 0.078546 0.083810 0.084196 0.107664 + 0.154592 0.169949 0.176241 0.203988 0.240678 0.278990 + 0.349790 0.351298 0.351621 0.352859 0.357789 0.421840 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001472 + Step Taken. Stepsize is 0.060458 + + Maximum Tolerance Cnvgd? + Gradient 0.000264 0.000300 YES + Displacement 0.042368 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.060469 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6329291109 0.0659530944 -0.4862440872 + 2 C 0.6411520509 0.4337381843 0.6349518959 + 3 C -0.6411459100 -0.4337093759 0.6349607145 + 4 C -1.6329233526 -0.0659465164 -0.4862422221 + 5 H 2.5179446067 0.6927825881 -0.4290261952 + 6 H 1.1868963664 0.2011854446 -1.4664961531 + 7 H 1.9448756774 -0.9702900229 -0.3955074363 + 8 H 0.3675955816 1.4835830824 0.5477696487 + 9 H 1.1410523265 0.3123193426 1.5943181272 + 10 H -1.1410458576 -0.3122715120 1.5943247091 + 11 H -0.3675894700 -1.4835560024 0.5477991906 + 12 H -1.9448699101 0.9702983924 -0.3955259934 + 13 H -2.5179388163 -0.6927748946 -0.4290116174 + 14 H -1.1868909331 -0.2011982751 -1.4664917579 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.78116265 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541418 + C ( 3) 2.584217 1.548145 + C ( 4) 3.268515 2.584217 1.541418 + H ( 5) 1.086021 2.172902 3.518651 4.220029 + H ( 6) 1.085416 2.183575 2.856738 2.997272 1.757755 + H ( 7) 1.085976 2.175508 2.835012 3.691438 1.759358 1.758950 + H ( 8) 2.163314 1.088397 2.168219 2.733551 2.490682 2.524493 + H ( 9) 2.152064 1.088589 2.157118 3.488088 2.476794 3.063174 + H ( 10) 3.488088 2.157118 1.088589 2.152064 4.300267 3.879636 + H ( 11) 2.733551 2.168219 1.088397 2.163314 3.743921 3.051584 + H ( 12) 3.691438 2.835012 2.175508 1.085976 4.471560 3.398010 + H ( 13) 4.220029 3.518651 2.172902 1.086021 5.223016 3.949854 + H ( 14) 2.997272 2.856738 2.183575 1.085416 3.949854 2.407650 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065791 + H ( 9) 2.500125 1.750816 + H ( 10) 3.730326 2.568340 2.366027 + H ( 11) 2.549660 3.056863 2.568340 1.750816 + H ( 12) 4.346953 2.549660 3.730326 2.500125 3.065791 + H ( 13) 4.471560 3.743921 4.300267 2.476794 2.490682 1.759358 + H ( 14) 3.398010 3.051584 3.879636 3.063174 2.524493 1.758950 + H ( 13) + H ( 14) 1.757755 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3415705058 1.82e-01 + 2 -155.4404320822 1.09e-02 + 3 -155.4635862338 2.83e-03 + 4 -155.4650686458 3.42e-04 + 5 -155.4650892997 1.80e-05 + 6 -155.4650893688 2.45e-06 + 7 -155.4650893698 3.75e-07 + 8 -155.4650893699 5.43e-08 + 9 -155.4650893699 6.91e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.06s wall 0.00s + SCF energy in the final basis set = -155.4650893699 + Total energy in the final basis set = -155.4650893699 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8379 -0.7492 + -0.5911 -0.5904 -0.5483 -0.5089 -0.4943 -0.4751 -0.4329 -0.4225 + -0.4174 + -- Virtual -- + 0.6089 0.6176 0.6404 0.6856 0.6892 0.7098 0.7348 0.7548 + 0.7908 0.7930 0.7954 0.8168 0.8251 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178795 + 2 C -0.094852 + 3 C -0.094852 + 4 C -0.178795 + 5 H 0.057483 + 6 H 0.056630 + 7 H 0.056123 + 8 H 0.051549 + 9 H 0.051861 + 10 H 0.051861 + 11 H 0.051549 + 12 H 0.056123 + 13 H 0.057483 + 14 H 0.056630 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0379 + Tot 0.0379 + Quadrupole Moments (Debye-Ang) + XX -27.0539 XY -0.0298 YY -26.6150 + XZ 0.0000 YZ -0.0000 ZZ -26.8568 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3029 XYZ -0.1657 + YYZ -1.2163 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4765 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.3164 XXXY -12.4862 XXYY -62.5200 + XYYY -17.3341 YYYY -64.8212 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8474 XYZZ -5.2037 YYZZ -30.5782 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -104.9297 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003112 -0.0006476 0.0006476 -0.0003112 0.0000275 -0.0000500 + 2 -0.0004179 0.0012348 -0.0012348 0.0004179 -0.0000115 -0.0000808 + 3 0.0005670 -0.0005420 -0.0005420 0.0005670 -0.0000045 -0.0000174 + 7 8 9 10 11 12 + 1 0.0000218 0.0001393 -0.0001872 0.0001872 -0.0001393 -0.0000218 + 2 -0.0000107 -0.0000104 -0.0000738 0.0000738 0.0000104 0.0000107 + 3 0.0000470 -0.0001544 0.0001043 0.0001043 -0.0001544 0.0000470 + 13 14 + 1 -0.0000275 0.0000500 + 2 0.0000115 0.0000808 + 3 -0.0000045 -0.0000174 + Max gradient component = 1.235E-03 + RMS gradient = 3.741E-04 + Gradient time: CPU 1.74 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6329291109 0.0659530944 -0.4862440872 + 2 C 0.6411520509 0.4337381843 0.6349518959 + 3 C -0.6411459100 -0.4337093759 0.6349607145 + 4 C -1.6329233526 -0.0659465164 -0.4862422221 + 5 H 2.5179446067 0.6927825881 -0.4290261952 + 6 H 1.1868963664 0.2011854446 -1.4664961531 + 7 H 1.9448756774 -0.9702900229 -0.3955074363 + 8 H 0.3675955816 1.4835830824 0.5477696487 + 9 H 1.1410523265 0.3123193426 1.5943181272 + 10 H -1.1410458576 -0.3122715120 1.5943247091 + 11 H -0.3675894700 -1.4835560024 0.5477991906 + 12 H -1.9448699101 0.9702983924 -0.3955259934 + 13 H -2.5179388163 -0.6927748946 -0.4290116174 + 14 H -1.1868909331 -0.2011982751 -1.4664917579 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465089370 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002593 0.023096 0.078834 0.083837 0.084374 0.107407 + 0.154806 0.169509 0.177958 0.201954 0.240263 0.279043 + 0.349864 0.351325 0.351420 0.352847 0.357774 0.435733 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000449 + Step Taken. Stepsize is 0.033719 + + Maximum Tolerance Cnvgd? + Gradient 0.000386 0.000300 NO + Displacement 0.021110 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.035889 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6329076384 0.0673637170 -0.4862712380 + 2 C 0.6407950879 0.4343130645 0.6349685771 + 3 C -0.6407889472 -0.4342842577 0.6349774056 + 4 C -1.6329018800 -0.0673571382 -0.4862693455 + 5 H 2.5208051184 0.6896616823 -0.4242374315 + 6 H 1.1893549564 0.2099545498 -1.4666075594 + 7 H 1.9396640438 -0.9708328964 -0.4003196828 + 8 H 0.3661628753 1.4839342408 0.5482361183 + 9 H 1.1413830637 0.3132483944 1.5939969382 + 10 H -1.1413765954 -0.3132005747 1.5940035374 + 11 H -0.3661567637 -1.4839071531 0.5482656620 + 12 H -1.9396582670 0.9708411760 -0.4003382588 + 13 H -2.5207993327 -0.6896538831 -0.4242229084 + 14 H -1.1893495273 -0.2099673922 -1.4666029908 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.77745458 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541466 + C ( 3) 2.584288 1.548199 + C ( 4) 3.268587 2.584288 1.541466 + H ( 5) 1.086032 2.172915 3.518646 4.222583 + H ( 6) 1.085417 2.183547 2.860267 3.000516 1.757673 + H ( 7) 1.085974 2.175619 2.831689 3.686039 1.759414 1.759032 + H ( 8) 2.163682 1.088416 2.168188 2.733673 2.493804 2.521956 + H ( 9) 2.151644 1.088568 2.157466 3.488413 2.473411 3.062723 + H ( 10) 3.488413 2.157466 1.088568 2.151644 4.300070 3.882440 + H ( 11) 2.733673 2.168188 1.088416 2.163682 3.742287 3.057531 + H ( 12) 3.686039 2.831689 2.175619 1.085974 4.469381 3.392138 + H ( 13) 4.222583 3.518646 2.172915 1.086032 5.226881 3.957412 + H ( 14) 3.000516 2.860267 2.183547 1.085417 3.957412 2.415485 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066194 + H ( 9) 2.502682 1.750739 + H ( 10) 3.728621 2.568268 2.367157 + H ( 11) 2.545559 3.056857 2.568268 1.750739 + H ( 12) 4.338115 2.545559 3.728621 2.502682 3.066194 + H ( 13) 4.469381 3.742287 4.300070 2.473411 2.493804 1.759414 + H ( 14) 3.392138 3.057531 3.882440 3.062723 2.521956 1.759032 + H ( 13) + H ( 14) 1.757673 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3413250961 1.82e-01 + 2 -155.4404343832 1.09e-02 + 3 -155.4635890040 2.83e-03 + 4 -155.4650715684 3.43e-04 + 5 -155.4650922359 1.80e-05 + 6 -155.4650923049 2.45e-06 + 7 -155.4650923059 3.74e-07 + 8 -155.4650923060 5.41e-08 + 9 -155.4650923060 6.89e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.31s wall 0.00s + SCF energy in the final basis set = -155.4650923060 + Total energy in the final basis set = -155.4650923060 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8379 -0.7492 + -0.5912 -0.5903 -0.5483 -0.5090 -0.4942 -0.4751 -0.4330 -0.4225 + -0.4174 + -- Virtual -- + 0.6088 0.6175 0.6404 0.6856 0.6893 0.7098 0.7352 0.7549 + 0.7905 0.7929 0.7955 0.8168 0.8247 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178791 + 2 C -0.094849 + 3 C -0.094849 + 4 C -0.178791 + 5 H 0.057478 + 6 H 0.056619 + 7 H 0.056137 + 8 H 0.051555 + 9 H 0.051851 + 10 H 0.051851 + 11 H 0.051555 + 12 H 0.056137 + 13 H 0.057478 + 14 H 0.056619 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0379 + Tot 0.0379 + Quadrupole Moments (Debye-Ang) + XX -27.0518 XY -0.0307 YY -26.6144 + XZ 0.0000 YZ -0.0000 ZZ -26.8588 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2949 XYZ -0.1565 + YYZ -1.2210 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4798 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.2174 XXXY -12.5747 XXYY -62.5606 + XYYY -17.4692 YYYY -64.8791 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8394 XYZZ -5.2366 YYZZ -30.5774 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -104.9395 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003836 -0.0006873 0.0006873 -0.0003836 0.0000399 -0.0000338 + 2 -0.0005272 0.0012941 -0.0012941 0.0005272 -0.0000142 -0.0000305 + 3 0.0006259 -0.0005661 -0.0005661 0.0006259 -0.0000006 0.0000001 + 7 8 9 10 11 12 + 1 0.0000062 0.0000786 -0.0001041 0.0001041 -0.0000786 -0.0000062 + 2 -0.0000220 0.0000010 -0.0000248 0.0000248 -0.0000010 0.0000220 + 3 0.0000254 -0.0001203 0.0000356 0.0000356 -0.0001203 0.0000254 + 13 14 + 1 -0.0000399 0.0000338 + 2 0.0000142 0.0000305 + 3 -0.0000006 0.0000001 + Max gradient component = 1.294E-03 + RMS gradient = 3.978E-04 + Gradient time: CPU 1.31 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6329076384 0.0673637170 -0.4862712380 + 2 C 0.6407950879 0.4343130645 0.6349685771 + 3 C -0.6407889472 -0.4342842577 0.6349774056 + 4 C -1.6329018800 -0.0673571382 -0.4862693455 + 5 H 2.5208051184 0.6896616823 -0.4242374315 + 6 H 1.1893549564 0.2099545498 -1.4666075594 + 7 H 1.9396640438 -0.9708328964 -0.4003196828 + 8 H 0.3661628753 1.4839342408 0.5482361183 + 9 H 1.1413830637 0.3132483944 1.5939969382 + 10 H -1.1413765954 -0.3132005747 1.5940035374 + 11 H -0.3661567637 -1.4839071531 0.5482656620 + 12 H -1.9396582670 0.9708411760 -0.4003382588 + 13 H -2.5207993327 -0.6896538831 -0.4242229084 + 14 H -1.1893495273 -0.2099673922 -1.4666029908 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465092306 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002431 0.021295 0.077278 0.083084 0.083857 0.106999 + 0.148405 0.165659 0.172637 0.193840 0.231917 0.282097 + 0.349851 0.350989 0.351526 0.352850 0.358690 0.425835 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000123 + Step Taken. Stepsize is 0.012389 + + Maximum Tolerance Cnvgd? + Gradient 0.000209 0.000300 YES + Displacement 0.009601 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.013730 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6328473473 0.0678132259 -0.4863867982 + 2 C 0.6405651997 0.4344473068 0.6348857799 + 3 C -0.6405590593 -0.4344185026 0.6348946106 + 4 C -1.6328415890 -0.0678066495 -0.4863848970 + 5 H 2.5216311388 0.6886052922 -0.4223665099 + 6 H 1.1904574874 0.2131926682 -1.4668477627 + 7 H 1.9377725008 -0.9710370842 -0.4022249570 + 8 H 0.3653851987 1.4840063420 0.5491313678 + 9 H 1.1418158792 0.3131402273 1.5935745783 + 10 H -1.1418094115 -0.3130924173 1.5935811752 + 11 H -0.3653790870 -1.4839792375 0.5491609114 + 12 H -1.9377667198 0.9710453277 -0.4022435400 + 13 H -2.5216253553 -0.6885974515 -0.4223520051 + 14 H -1.1904520596 -0.2132055182 -1.4668431299 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.77883334 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541524 + C ( 3) 2.584160 1.547969 + C ( 4) 3.268504 2.584160 1.541524 + H ( 5) 1.086010 2.172737 3.518299 4.223257 + H ( 6) 1.085425 2.183717 2.861703 3.001880 1.757550 + H ( 7) 1.085943 2.175714 2.830436 3.684046 1.759463 1.759063 + H ( 8) 2.164338 1.088417 2.167864 2.733739 2.495169 2.521881 + H ( 9) 2.151171 1.088601 2.157492 3.488564 2.471615 3.062440 + H ( 10) 3.488564 2.157492 1.088601 2.151171 4.299795 3.883641 + H ( 11) 2.733739 2.167864 1.088417 2.164338 3.741499 3.060280 + H ( 12) 3.684046 2.830436 2.175714 1.085943 4.468379 3.390208 + H ( 13) 4.223257 3.518299 2.172737 1.086010 5.227918 3.960272 + H ( 14) 3.001880 2.861703 2.183717 1.085425 3.960272 2.418790 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066711 + H ( 9) 2.503173 1.750610 + H ( 10) 3.728265 2.567504 2.367934 + H ( 11) 2.544160 3.056625 2.567504 1.750610 + H ( 12) 4.334915 2.544160 3.728265 2.503173 3.066711 + H ( 13) 4.468379 3.741499 4.299795 2.471615 2.495169 1.759463 + H ( 14) 3.390208 3.060280 3.883641 3.062440 2.521881 1.759063 + H ( 13) + H ( 14) 1.757550 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3414854833 1.82e-01 + 2 -155.4404350590 1.09e-02 + 3 -155.4635896968 2.83e-03 + 4 -155.4650722239 3.43e-04 + 5 -155.4650929097 1.79e-05 + 6 -155.4650929787 2.45e-06 + 7 -155.4650929797 3.73e-07 + 8 -155.4650929797 5.38e-08 + 9 -155.4650929797 6.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 5.00s wall 0.00s + SCF energy in the final basis set = -155.4650929797 + Total energy in the final basis set = -155.4650929797 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8379 -0.7492 + -0.5912 -0.5903 -0.5482 -0.5090 -0.4942 -0.4751 -0.4330 -0.4224 + -0.4174 + -- Virtual -- + 0.6088 0.6174 0.6405 0.6856 0.6894 0.7097 0.7354 0.7550 + 0.7903 0.7929 0.7956 0.8170 0.8244 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178798 + 2 C -0.094846 + 3 C -0.094846 + 4 C -0.178798 + 5 H 0.057478 + 6 H 0.056609 + 7 H 0.056163 + 8 H 0.051562 + 9 H 0.051832 + 10 H 0.051832 + 11 H 0.051562 + 12 H 0.056163 + 13 H 0.057478 + 14 H 0.056609 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0381 + Tot 0.0381 + Quadrupole Moments (Debye-Ang) + XX -27.0507 XY -0.0323 YY -26.6136 + XZ 0.0000 YZ -0.0000 ZZ -26.8601 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2894 XYZ -0.1531 + YYZ -1.2194 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4795 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.1719 XXXY -12.6029 XXYY -62.5701 + XYYY -17.5109 YYYY -64.8920 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8331 XYZZ -5.2467 YYZZ -30.5746 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -104.9521 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004650 -0.0008724 0.0008724 -0.0004650 0.0000048 -0.0000125 + 2 -0.0007025 0.0013015 -0.0013015 0.0007025 -0.0000037 -0.0000026 + 3 0.0006777 -0.0006704 -0.0006704 0.0006777 0.0000088 -0.0000028 + 7 8 9 10 11 12 + 1 0.0000002 0.0000047 -0.0000187 0.0000187 -0.0000047 -0.0000002 + 2 -0.0000058 -0.0000034 -0.0000068 0.0000068 0.0000034 0.0000058 + 3 0.0000011 -0.0000279 0.0000135 0.0000135 -0.0000279 0.0000011 + 13 14 + 1 -0.0000048 0.0000125 + 2 0.0000037 0.0000026 + 3 0.0000088 -0.0000028 + Max gradient component = 1.302E-03 + RMS gradient = 4.405E-04 + Gradient time: CPU 2.01 s wall 0.13 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6328473473 0.0678132259 -0.4863867982 + 2 C 0.6405651997 0.4344473068 0.6348857799 + 3 C -0.6405590593 -0.4344185026 0.6348946106 + 4 C -1.6328415890 -0.0678066495 -0.4863848970 + 5 H 2.5216311388 0.6886052922 -0.4223665099 + 6 H 1.1904574874 0.2131926682 -1.4668477627 + 7 H 1.9377725008 -0.9710370842 -0.4022249570 + 8 H 0.3653851987 1.4840063420 0.5491313678 + 9 H 1.1418158792 0.3131402273 1.5935745783 + 10 H -1.1418094115 -0.3130924173 1.5935811752 + 11 H -0.3653790870 -1.4839792375 0.5491609114 + 12 H -1.9377667198 0.9710453277 -0.4022435400 + 13 H -2.5216253553 -0.6885974515 -0.4223520051 + 14 H -1.1904520596 -0.2132055182 -1.4668431299 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465092980 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002673 0.019340 0.073987 0.082809 0.083857 0.106132 + 0.141315 0.165535 0.171628 0.196156 0.228676 0.290435 + 0.349902 0.350884 0.351585 0.352885 0.359244 0.417244 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000007 + Step Taken. Stepsize is 0.001625 + + Maximum Tolerance Cnvgd? + Gradient 0.000047 0.000300 YES + Displacement 0.001250 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541524 + C ( 3) 2.584160 1.547969 + C ( 4) 3.268504 2.584160 1.541524 + H ( 5) 1.086010 2.172737 3.518299 4.223257 + H ( 6) 1.085425 2.183717 2.861703 3.001880 1.757550 + H ( 7) 1.085943 2.175714 2.830436 3.684046 1.759463 1.759063 + H ( 8) 2.164338 1.088417 2.167864 2.733739 2.495169 2.521881 + H ( 9) 2.151171 1.088601 2.157492 3.488564 2.471615 3.062440 + H ( 10) 3.488564 2.157492 1.088601 2.151171 4.299795 3.883641 + H ( 11) 2.733739 2.167864 1.088417 2.164338 3.741499 3.060280 + H ( 12) 3.684046 2.830436 2.175714 1.085943 4.468379 3.390208 + H ( 13) 4.223257 3.518299 2.172737 1.086010 5.227918 3.960272 + H ( 14) 3.001880 2.861703 2.183717 1.085425 3.960272 2.418790 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066711 + H ( 9) 2.503173 1.750610 + H ( 10) 3.728265 2.567504 2.367934 + H ( 11) 2.544160 3.056625 2.567504 1.750610 + H ( 12) 4.334915 2.544160 3.728265 2.503173 3.066711 + H ( 13) 4.468379 3.741499 4.299795 2.471615 2.495169 1.759463 + H ( 14) 3.390208 3.060280 3.883641 3.062440 2.521881 1.759063 + H ( 13) + H ( 14) 1.757550 + + Final energy is -155.465092979737 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6328473473 0.0678132259 -0.4863867982 + 2 C 0.6405651997 0.4344473068 0.6348857799 + 3 C -0.6405590593 -0.4344185026 0.6348946106 + 4 C -1.6328415890 -0.0678066495 -0.4863848970 + 5 H 2.5216311388 0.6886052922 -0.4223665099 + 6 H 1.1904574874 0.2131926682 -1.4668477627 + 7 H 1.9377725008 -0.9710370842 -0.4022249570 + 8 H 0.3653851987 1.4840063420 0.5491313678 + 9 H 1.1418158792 0.3131402273 1.5935745783 + 10 H -1.1418094115 -0.3130924173 1.5935811752 + 11 H -0.3653790870 -1.4839792375 0.5491609114 + 12 H -1.9377667198 0.9710453277 -0.4022435400 + 13 H -2.5216253553 -0.6885974515 -0.4223520051 + 14 H -1.1904520596 -0.2132055182 -1.4668431299 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088417 +H 1 1.088601 2 107.052987 +C 1 1.541524 2 109.559349 3 -117.491376 0 +H 4 1.085425 1 111.273986 2 -61.064477 0 +H 4 1.085943 1 110.603502 2 178.621613 0 +H 4 1.086010 1 110.363064 2 58.911594 0 +C 1 1.547969 2 109.390986 3 117.463159 0 +H 8 1.088417 1 109.390986 2 170.418597 0 +H 8 1.088601 1 108.573872 2 -73.078092 0 +C 8 1.541524 1 113.530988 2 47.709295 0 +H 11 1.085425 8 111.273986 1 61.551951 0 +H 11 1.085943 8 110.603502 1 -58.761959 0 +H 11 1.086010 8 110.363064 1 -178.471979 0 +$end + +PES scan, value: -75.0000 energy: -155.4650929797 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541524 + C ( 3) 2.584160 1.547969 + C ( 4) 3.268504 2.584160 1.541524 + H ( 5) 1.086010 2.172737 3.518299 4.223257 + H ( 6) 1.085425 2.183717 2.861703 3.001880 1.757550 + H ( 7) 1.085943 2.175714 2.830436 3.684046 1.759463 1.759063 + H ( 8) 2.164338 1.088417 2.167864 2.733739 2.495169 2.521881 + H ( 9) 2.151171 1.088601 2.157492 3.488564 2.471615 3.062440 + H ( 10) 3.488564 2.157492 1.088601 2.151171 4.299795 3.883641 + H ( 11) 2.733739 2.167864 1.088417 2.164338 3.741499 3.060280 + H ( 12) 3.684046 2.830436 2.175714 1.085943 4.468379 3.390208 + H ( 13) 4.223257 3.518299 2.172737 1.086010 5.227918 3.960272 + H ( 14) 3.001880 2.861703 2.183717 1.085425 3.960272 2.418790 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066711 + H ( 9) 2.503173 1.750610 + H ( 10) 3.728265 2.567504 2.367934 + H ( 11) 2.544160 3.056625 2.567504 1.750610 + H ( 12) 4.334915 2.544160 3.728265 2.503173 3.066711 + H ( 13) 4.468379 3.741499 4.299795 2.471615 2.495169 1.759463 + H ( 14) 3.390208 3.060280 3.883641 3.062440 2.521881 1.759063 + H ( 13) + H ( 14) 1.757550 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3414854937 1.82e-01 + 2 -155.4404350693 1.09e-02 + 3 -155.4635897072 2.83e-03 + 4 -155.4650722343 3.43e-04 + 5 -155.4650929200 1.79e-05 + 6 -155.4650929890 2.45e-06 + 7 -155.4650929901 3.73e-07 + 8 -155.4650929901 5.38e-08 + 9 -155.4650929901 6.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.22s wall 1.00s + SCF energy in the final basis set = -155.4650929901 + Total energy in the final basis set = -155.4650929901 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8379 -0.7492 + -0.5912 -0.5903 -0.5482 -0.5090 -0.4942 -0.4751 -0.4330 -0.4224 + -0.4174 + -- Virtual -- + 0.6088 0.6174 0.6405 0.6856 0.6894 0.7097 0.7354 0.7550 + 0.7903 0.7929 0.7956 0.8170 0.8244 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178798 + 2 C -0.094846 + 3 C -0.094846 + 4 C -0.178798 + 5 H 0.057478 + 6 H 0.056609 + 7 H 0.056163 + 8 H 0.051562 + 9 H 0.051832 + 10 H 0.051832 + 11 H 0.051562 + 12 H 0.056163 + 13 H 0.057478 + 14 H 0.056609 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0381 + Tot 0.0381 + Quadrupole Moments (Debye-Ang) + XX -27.0507 XY -0.0323 YY -26.6136 + XZ 0.0000 YZ -0.0000 ZZ -26.8601 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2894 XYZ -0.1531 + YYZ -1.2194 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4795 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.1719 XXXY -12.6029 XXYY -62.5701 + XYYY -17.5109 YYYY -64.8920 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8331 XYZZ -5.2467 YYZZ -30.5746 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -104.9521 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004650 -0.0008724 0.0008724 -0.0004650 0.0000048 -0.0000125 + 2 -0.0007025 0.0013015 -0.0013015 0.0007025 -0.0000037 -0.0000026 + 3 0.0006777 -0.0006704 -0.0006704 0.0006777 0.0000088 -0.0000028 + 7 8 9 10 11 12 + 1 0.0000002 0.0000047 -0.0000187 0.0000187 -0.0000047 -0.0000002 + 2 -0.0000058 -0.0000034 -0.0000068 0.0000068 0.0000034 0.0000058 + 3 0.0000011 -0.0000279 0.0000135 0.0000135 -0.0000279 0.0000011 + 13 14 + 1 -0.0000048 0.0000125 + 2 0.0000037 0.0000026 + 3 0.0000088 -0.0000028 + Max gradient component = 1.302E-03 + RMS gradient = 4.405E-04 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6328473473 0.0678132259 -0.4863867982 + 2 C 0.6405651997 0.4344473068 0.6348857799 + 3 C -0.6405590593 -0.4344185026 0.6348946106 + 4 C -1.6328415890 -0.0678066495 -0.4863848970 + 5 H 2.5216311388 0.6886052922 -0.4223665099 + 6 H 1.1904574874 0.2131926682 -1.4668477627 + 7 H 1.9377725008 -0.9710370842 -0.4022249570 + 8 H 0.3653851987 1.4840063420 0.5491313678 + 9 H 1.1418158792 0.3131402273 1.5935745783 + 10 H -1.1418094115 -0.3130924173 1.5935811752 + 11 H -0.3653790870 -1.4839792375 0.5491609114 + 12 H -1.9377667198 0.9710453277 -0.4022435400 + 13 H -2.5216253553 -0.6885974515 -0.4223520051 + 14 H -1.1904520596 -0.2132055182 -1.4668431299 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465092990 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -60.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053502 0.067835 0.078273 + 0.078295 0.082937 0.082937 0.083611 0.083611 0.104525 + 0.104531 0.121697 0.132764 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219785 0.219785 0.278245 + 0.283843 0.283843 0.349748 0.349748 0.349962 0.349962 + 0.352778 0.352778 0.352857 0.352857 0.353467 0.353467 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03388961 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03247016 + Step Taken. Stepsize is 0.253383 + + Maximum Tolerance Cnvgd? + Gradient 0.261799 0.000300 NO + Displacement 0.253382 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.882093 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5552695746 0.1010849643 -0.5188550391 + 2 C 0.6639777101 0.3977971473 0.7034505452 + 3 C -0.6639715461 -0.3977669835 0.7034586573 + 4 C -1.5552638272 -0.1010790310 -0.5188525047 + 5 H 2.4615877427 0.6981199765 -0.4795160386 + 6 H 1.0407647188 0.3308406626 -1.4465527617 + 7 H 1.8397825087 -0.9467230649 -0.5390111016 + 8 H 0.4494960427 1.4612852028 0.6159893140 + 9 H 1.1527858478 0.2463014795 1.6642602458 + 10 H -1.1527793559 -0.2462522685 1.6642655212 + 11 H -0.4494899084 -1.4612567726 0.6160184353 + 12 H -1.8397767749 0.9467285966 -0.5390292365 + 13 H -2.4615819782 -0.6981132692 -0.4795013647 + 14 H -1.0407592842 -0.3308531106 -1.4465458483 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.40747669 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541580 + C ( 3) 2.582235 1.548022 + C ( 4) 3.117096 2.582235 1.541580 + H ( 5) 1.086007 2.172788 3.517033 4.095774 + H ( 6) 1.085415 2.183796 2.838934 2.790438 1.757496 + H ( 7) 1.085935 2.175767 2.848485 3.498837 1.759457 1.759042 + H ( 8) 2.088241 1.088420 2.168764 2.783507 2.414760 2.425198 + H ( 9) 2.224651 1.088595 2.153734 3.495738 2.552034 3.113977 + H ( 10) 3.495738 2.153734 1.088595 2.224651 4.307121 3.849917 + H ( 11) 2.783507 2.168764 1.088420 2.088241 3.786486 3.112342 + H ( 12) 3.498837 2.848485 2.175767 1.085935 4.308954 3.082278 + H ( 13) 4.095774 3.517033 2.172788 1.086007 5.117330 3.776290 + H ( 14) 2.790438 2.838934 2.183796 1.085415 3.776290 2.184166 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.010885 + H ( 9) 2.598014 1.752048 + H ( 10) 3.781602 2.565512 2.357592 + H ( 11) 2.615264 3.057683 2.565512 1.752048 + H ( 12) 4.138154 2.615264 3.781602 2.598014 3.010885 + H ( 13) 4.308954 3.786486 4.307121 2.552034 2.414760 1.759457 + H ( 14) 3.082278 3.112342 3.849917 3.113977 2.425198 1.759042 + H ( 13) + H ( 14) 1.757496 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000134 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3455133187 1.82e-01 + 2 -155.4358516417 1.09e-02 + 3 -155.4590438001 2.83e-03 + 4 -155.4605291987 3.37e-04 + 5 -155.4605492184 1.87e-05 + 6 -155.4605492958 2.48e-06 + 7 -155.4605492969 5.07e-07 + 8 -155.4605492970 8.67e-08 + 9 -155.4605492970 8.83e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4605492970 + Total energy in the final basis set = -155.4605492970 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0310 -11.0310 -1.0282 -0.9373 -0.8407 -0.7473 + -0.5917 -0.5901 -0.5497 -0.5062 -0.5041 -0.4668 -0.4334 -0.4219 + -0.4151 + -- Virtual -- + 0.6041 0.6273 0.6301 0.6710 0.6884 0.7274 0.7370 0.7547 + 0.7911 0.7931 0.7951 0.8048 0.8401 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178721 + 2 C -0.095736 + 3 C -0.095736 + 4 C -0.178721 + 5 H 0.057373 + 6 H 0.059220 + 7 H 0.054103 + 8 H 0.049725 + 9 H 0.054035 + 10 H 0.054035 + 11 H 0.049725 + 12 H 0.054103 + 13 H 0.057373 + 14 H 0.059220 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0083 + Tot 0.0083 + Quadrupole Moments (Debye-Ang) + XX -27.1956 XY 0.1060 YY -26.6884 + XZ -0.0000 YZ 0.0000 ZZ -26.6787 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7600 XYZ -0.1192 + YYZ -1.7895 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.8064 + Hexadecapole Moments (Debye-Ang^3) + XXXX -297.6578 XXXY -14.5342 XXYY -58.9710 + XYYY -19.2454 YYYY -63.1442 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -71.0014 XYZZ -6.0603 YYZZ -31.9973 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -115.4087 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0085280 0.0101133 -0.0101133 0.0085280 -0.0000521 0.0001116 + 2 0.0114712 -0.0140725 0.0140727 -0.0114714 0.0001072 -0.0009477 + 3 -0.0078550 0.0118952 0.0118950 -0.0078548 -0.0001259 -0.0023206 + 7 8 9 10 11 12 + 1 -0.0013251 0.0062243 -0.0079892 0.0079892 -0.0062244 0.0013251 + 2 0.0003498 -0.0010720 0.0031293 -0.0031292 0.0010718 -0.0003497 + 3 0.0020458 -0.0095378 0.0058983 0.0058984 -0.0095378 0.0020458 + 13 14 + 1 0.0000521 -0.0001116 + 2 -0.0001072 0.0009476 + 3 -0.0001259 -0.0023206 + Max gradient component = 1.407E-02 + RMS gradient = 6.759E-03 + Gradient time: CPU 1.31 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5552695746 0.1010849643 -0.5188550391 + 2 C 0.6639777101 0.3977971473 0.7034505452 + 3 C -0.6639715461 -0.3977669835 0.7034586573 + 4 C -1.5552638272 -0.1010790310 -0.5188525047 + 5 H 2.4615877427 0.6981199765 -0.4795160386 + 6 H 1.0407647188 0.3308406626 -1.4465527617 + 7 H 1.8397825087 -0.9467230649 -0.5390111016 + 8 H 0.4494960427 1.4612852028 0.6159893140 + 9 H 1.1527858478 0.2463014795 1.6642602458 + 10 H -1.1527793559 -0.2462522685 1.6642655212 + 11 H -0.4494899084 -1.4612567726 0.6160184353 + 12 H -1.8397767749 0.9467285966 -0.5390292365 + 13 H -2.4615819782 -0.6981132692 -0.4795013647 + 14 H -1.0407592842 -0.3308531106 -1.4465458483 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460549297 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.482 -60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.924469 0.045000 0.045037 0.060706 0.067835 0.078295 + 0.078447 0.082937 0.083080 0.083611 0.083911 0.104526 + 0.104531 0.132764 0.145935 0.160000 0.171656 0.219785 + 0.230884 0.278653 0.283843 0.284274 0.349748 0.349815 + 0.349962 0.350562 0.352778 0.352778 0.352857 0.352920 + 0.353467 0.354420 1.092465 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00070790 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00421058 + Step Taken. Stepsize is 0.172017 + + Maximum Tolerance Cnvgd? + Gradient 0.030920 0.000300 NO + Displacement 0.135804 0.001200 NO + Energy change 0.004544 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.212304 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5736348701 0.1020446930 -0.5186509673 + 2 C 0.6700647566 0.3896850856 0.6987300582 + 3 C -0.6700585940 -0.3896550151 0.6987380115 + 4 C -1.5736291226 -0.1020387552 -0.5186484077 + 5 H 2.4789050440 0.6994530929 -0.4641171144 + 6 H 1.0609754173 0.3518834340 -1.4401564882 + 7 H 1.8637414548 -0.9441810193 -0.5639495686 + 8 H 0.4399299978 1.4537437869 0.6462535851 + 9 H 1.1850133032 0.2218020212 1.6416557826 + 10 H -1.1850068187 -0.2217532589 1.6416605833 + 11 H -0.4399238531 -1.4537147563 0.6462825533 + 12 H -1.8637357296 0.9441860566 -0.5639676457 + 13 H -2.4788992745 -0.6994460807 -0.4641024079 + 14 H -1.0609699807 -0.3518957552 -1.4401491506 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.03165441 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543111 + C ( 3) 2.599609 1.550259 + C ( 4) 3.153874 2.599609 1.543111 + H ( 5) 1.085995 2.172573 3.529074 4.131392 + H ( 6) 1.083703 2.174644 2.849777 2.827784 1.756127 + H ( 7) 1.086647 2.190530 2.884791 3.539318 1.757818 1.758396 + H ( 8) 2.114091 1.089925 2.152428 2.798549 2.441167 2.439857 + H ( 9) 2.198248 1.087412 2.168932 3.518792 2.517258 3.087049 + H ( 10) 3.518792 2.168932 1.087412 2.198248 4.325179 3.856305 + H ( 11) 2.798549 2.152428 1.089925 2.114091 3.793242 3.141037 + H ( 12) 3.539318 2.884791 2.190530 1.086647 4.350677 3.110059 + H ( 13) 4.131392 3.529074 2.172573 1.085995 5.151383 3.819514 + H ( 14) 2.827784 2.849777 2.174644 1.083703 3.819514 2.235611 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.040045 + H ( 9) 2.585514 1.750330 + H ( 10) 3.831642 2.537429 2.411169 + H ( 11) 2.651634 3.037673 2.537429 1.750330 + H ( 12) 4.178518 2.651634 3.831642 2.585514 3.040045 + H ( 13) 4.350677 3.793242 4.325179 2.517258 2.441167 1.757818 + H ( 14) 3.110059 3.141037 3.856305 3.087049 2.439857 1.758396 + H ( 13) + H ( 14) 1.756127 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000132 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3370295241 1.82e-01 + 2 -155.4382084448 1.09e-02 + 3 -155.4614837357 2.83e-03 + 4 -155.4629740442 3.41e-04 + 5 -155.4629946049 1.85e-05 + 6 -155.4629946790 2.46e-06 + 7 -155.4629946801 4.32e-07 + 8 -155.4629946801 6.86e-08 + 9 -155.4629946801 8.09e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 1.00s + SCF energy in the final basis set = -155.4629946801 + Total energy in the final basis set = -155.4629946801 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0382 -11.0315 -11.0315 -1.0267 -0.9380 -0.8410 -0.7469 + -0.5914 -0.5913 -0.5475 -0.5056 -0.5013 -0.4716 -0.4295 -0.4235 + -0.4182 + -- Virtual -- + 0.6019 0.6242 0.6395 0.6768 0.6851 0.7185 0.7358 0.7573 + 0.7904 0.7923 0.7962 0.8064 0.8338 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179331 + 2 C -0.095146 + 3 C -0.095146 + 4 C -0.179331 + 5 H 0.057935 + 6 H 0.058791 + 7 H 0.054908 + 8 H 0.049081 + 9 H 0.053763 + 10 H 0.053763 + 11 H 0.049081 + 12 H 0.054908 + 13 H 0.057935 + 14 H 0.058791 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0103 + Tot 0.0103 + Quadrupole Moments (Debye-Ang) + XX -27.0420 XY 0.0307 YY -26.6875 + XZ -0.0000 YZ -0.0000 ZZ -26.7821 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6672 XYZ -0.0702 + YYZ -1.7270 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.8417 + Hexadecapole Moments (Debye-Ang^3) + XXXX -303.1014 XXXY -14.6561 XXYY -59.8798 + XYYY -19.3647 YYYY -62.6310 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -71.8487 XYZZ -6.1598 YYZZ -31.6471 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -115.4510 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0033481 0.0108753 -0.0108753 0.0033481 0.0001813 -0.0002809 + 2 0.0073303 -0.0161902 0.0161904 -0.0073304 -0.0001633 -0.0005723 + 3 -0.0052961 0.0089304 0.0089301 -0.0052960 -0.0004121 0.0005692 + 7 8 9 10 11 12 + 1 0.0005033 0.0007256 -0.0034571 0.0034571 -0.0007256 -0.0005033 + 2 -0.0000340 -0.0003135 0.0035978 -0.0035977 0.0003133 0.0000340 + 3 -0.0000833 -0.0060278 0.0023198 0.0023198 -0.0060278 -0.0000833 + 13 14 + 1 -0.0001813 0.0002809 + 2 0.0001633 0.0005723 + 3 -0.0004122 0.0005691 + Max gradient component = 1.619E-02 + RMS gradient = 5.441E-03 + Gradient time: CPU 1.58 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5736348701 0.1020446930 -0.5186509673 + 2 C 0.6700647566 0.3896850856 0.6987300582 + 3 C -0.6700585940 -0.3896550151 0.6987380115 + 4 C -1.5736291226 -0.1020387552 -0.5186484077 + 5 H 2.4789050440 0.6994530929 -0.4641171144 + 6 H 1.0609754173 0.3518834340 -1.4401564882 + 7 H 1.8637414548 -0.9441810193 -0.5639495686 + 8 H 0.4399299978 1.4537437869 0.6462535851 + 9 H 1.1850133032 0.2218020212 1.6416557826 + 10 H -1.1850068187 -0.2217532589 1.6416605833 + 11 H -0.4399238531 -1.4537147563 0.6462825533 + 12 H -1.8637357296 0.9441860566 -0.5639676457 + 13 H -2.4788992745 -0.6994460807 -0.4641024079 + 14 H -1.0609699807 -0.3518957552 -1.4401491506 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462994680 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.002 -60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.909176 0.033491 0.045000 0.045135 0.067835 0.078295 + 0.078350 0.082937 0.082962 0.083611 0.084108 0.104499 + 0.104531 0.132764 0.135413 0.159814 0.160000 0.182786 + 0.219785 0.247937 0.280448 0.283843 0.300825 0.349748 + 0.349838 0.349962 0.350802 0.352778 0.352778 0.352857 + 0.352943 0.353467 0.364146 1.121026 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000045 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00253973 + Step Taken. Stepsize is 0.261747 + + Maximum Tolerance Cnvgd? + Gradient 0.007513 0.000300 NO + Displacement 0.184592 0.001200 NO + Energy change -0.002445 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.236768 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5722947232 0.1114683867 -0.5229425778 + 2 C 0.6666660164 0.3918194569 0.6904198311 + 3 C -0.6666598565 -0.3917895511 0.6904278251 + 4 C -1.5722889769 -0.1114625342 -0.5229398322 + 5 H 2.4831102128 0.6975203578 -0.4446494741 + 6 H 1.0762527632 0.3861483202 -1.4476434515 + 7 H 1.8466559549 -0.9379911025 -0.5812901684 + 8 H 0.4337605057 1.4570966691 0.6949592752 + 9 H 1.2087176403 0.1867113828 1.6109116691 + 10 H -1.2087111671 -0.1866632297 1.6109157815 + 11 H -0.4337543445 -1.4570666731 0.6949883076 + 12 H -1.8466502343 0.9379957969 -0.5813081277 + 13 H -2.4831044360 -0.6975129594 -0.4446348035 + 14 H -1.0762473305 -0.3861607909 -1.4476354310 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.12060460 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.539808 + C ( 3) 2.595853 1.546545 + C ( 4) 3.152476 2.595853 1.539808 + H ( 5) 1.085897 2.163632 3.520802 4.136042 + H ( 6) 1.084702 2.176949 2.866057 2.849117 1.755619 + H ( 7) 1.086298 2.185868 2.869209 3.517917 1.760296 1.759953 + H ( 8) 2.142489 1.090450 2.151587 2.822745 2.464853 2.480015 + H ( 9) 2.165914 1.087747 2.167716 3.517986 2.471909 3.067912 + H ( 10) 3.517986 2.167716 1.087747 2.165914 4.317021 3.860564 + H ( 11) 2.822745 2.151587 1.090450 2.142489 3.801200 3.204440 + H ( 12) 3.517917 2.869209 2.185868 1.086298 4.338586 3.098134 + H ( 13) 4.136042 3.520802 2.163632 1.085897 5.158431 3.853488 + H ( 14) 2.849117 2.866057 2.176949 1.084702 3.853488 2.286858 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059662 + H ( 9) 2.545127 1.747400 + H ( 10) 3.834779 2.497726 2.446093 + H ( 11) 2.664319 3.040548 2.497726 1.747400 + H ( 12) 4.142443 2.664319 3.834779 2.545127 3.059662 + H ( 13) 4.338586 3.801200 4.317021 2.471909 2.464853 1.760296 + H ( 14) 3.098134 3.204440 3.860564 3.067912 2.480015 1.759953 + H ( 13) + H ( 14) 1.755619 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3474883535 1.82e-01 + 2 -155.4398971396 1.09e-02 + 3 -155.4631434082 2.83e-03 + 4 -155.4646271859 3.47e-04 + 5 -155.4646484341 1.81e-05 + 6 -155.4646485053 2.36e-06 + 7 -155.4646485063 3.86e-07 + 8 -155.4646485064 5.65e-08 + 9 -155.4646485064 7.07e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4646485064 + Total energy in the final basis set = -155.4646485064 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0314 -11.0314 -1.0276 -0.9389 -0.8409 -0.7461 + -0.5943 -0.5901 -0.5472 -0.5057 -0.4989 -0.4745 -0.4275 -0.4256 + -0.4186 + -- Virtual -- + 0.6061 0.6211 0.6433 0.6807 0.6849 0.7184 0.7355 0.7562 + 0.7904 0.7915 0.7999 0.8155 0.8228 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179408 + 2 C -0.094761 + 3 C -0.094761 + 4 C -0.179408 + 5 H 0.057899 + 6 H 0.058055 + 7 H 0.055866 + 8 H 0.049492 + 9 H 0.052857 + 10 H 0.052857 + 11 H 0.049492 + 12 H 0.055866 + 13 H 0.057899 + 14 H 0.058055 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0242 + Tot 0.0242 + Quadrupole Moments (Debye-Ang) + XX -26.9934 XY -0.0293 YY -26.6344 + XZ 0.0000 YZ -0.0000 ZZ -26.8764 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4331 XYZ -0.0587 + YYZ -1.5157 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7932 + Hexadecapole Moments (Debye-Ang^3) + XXXX -302.7876 XXXY -15.3035 XXYY -59.9709 + XYYY -19.9566 YYYY -62.7451 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.7970 XYZZ -6.4599 YYZZ -31.4030 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -115.6843 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014243 0.0062087 -0.0062087 0.0014243 -0.0004502 -0.0005197 + 2 0.0017466 -0.0119050 0.0119050 -0.0017466 0.0005332 0.0000393 + 3 -0.0004872 0.0017623 0.0017621 -0.0004872 0.0002418 0.0002458 + 7 8 9 10 11 12 + 1 0.0004985 -0.0011948 -0.0000357 0.0000357 0.0011948 -0.0004985 + 2 -0.0000234 0.0005929 0.0026094 -0.0026094 -0.0005930 0.0000233 + 3 -0.0004528 -0.0014137 0.0001038 0.0001039 -0.0014137 -0.0004528 + 13 14 + 1 0.0004502 0.0005197 + 2 -0.0005332 -0.0000393 + 3 0.0002419 0.0002458 + Max gradient component = 1.190E-02 + RMS gradient = 3.091E-03 + Gradient time: CPU 1.48 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5722947232 0.1114683867 -0.5229425778 + 2 C 0.6666660164 0.3918194569 0.6904198311 + 3 C -0.6666598565 -0.3917895511 0.6904278251 + 4 C -1.5722889769 -0.1114625342 -0.5229398322 + 5 H 2.4831102128 0.6975203578 -0.4446494741 + 6 H 1.0762527632 0.3861483202 -1.4476434515 + 7 H 1.8466559549 -0.9379911025 -0.5812901684 + 8 H 0.4337605057 1.4570966691 0.6949592752 + 9 H 1.2087176403 0.1867113828 1.6109116691 + 10 H -1.2087111671 -0.1866632297 1.6109157815 + 11 H -0.4337543445 -1.4570666731 0.6949883076 + 12 H -1.8466502343 0.9379957969 -0.5813081277 + 13 H -2.4831044360 -0.6975129594 -0.4446348035 + 14 H -1.0762473305 -0.3861607909 -1.4476354310 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.464648506 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.001 -60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.874953 0.020625 0.045000 0.045234 0.067835 0.078295 + 0.078694 0.082937 0.083230 0.083611 0.084249 0.104531 + 0.104680 0.132764 0.144301 0.159981 0.160000 0.163325 + 0.189154 0.219785 0.257487 0.280893 0.283843 0.302112 + 0.349748 0.349962 0.349962 0.352109 0.352778 0.352795 + 0.352857 0.353180 0.353467 0.363737 1.181701 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001174 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00080150 + Step Taken. Stepsize is 0.178261 + + Maximum Tolerance Cnvgd? + Gradient 0.005531 0.000300 NO + Displacement 0.107500 0.001200 NO + Energy change -0.001654 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.174864 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5729595976 0.1250836289 -0.5274751549 + 2 C 0.6637110208 0.3982535643 0.6884944762 + 3 C -0.6637048613 -0.3982236969 0.6885025968 + 4 C -1.5729538534 -0.1250778658 -0.5274721389 + 5 H 2.4949848006 0.6921577129 -0.4394063978 + 6 H 1.0903526276 0.4177228268 -1.4533764816 + 7 H 1.8287685669 -0.9283129072 -0.5940081429 + 8 H 0.4366112431 1.4627528246 0.7277322197 + 9 H 1.2123010499 0.1598596938 1.5978042388 + 10 H -1.2122945800 -0.1598118014 1.5978078208 + 11 H -0.4366050700 -1.4627221790 0.7277613646 + 12 H -1.8287628520 0.9283173497 -0.5940259184 + 13 H -2.4949790235 -0.6921502096 -0.4393918301 + 14 H -1.0903471956 -0.4177354118 -1.4533678289 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.96902013 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542704 + C ( 3) 2.599061 1.548034 + C ( 4) 3.155844 2.599061 1.542704 + H ( 5) 1.086029 2.170738 3.526816 4.150151 + H ( 6) 1.084362 2.184036 2.886197 2.871434 1.753979 + H ( 7) 1.086052 2.182189 2.852762 3.495902 1.758883 1.759427 + H ( 8) 2.157821 1.089161 2.162283 2.852209 2.488560 2.505334 + H ( 9) 2.155944 1.088406 2.158167 3.515058 2.465532 3.064485 + H ( 10) 3.515058 2.158167 1.088406 2.155944 4.315091 3.865935 + H ( 11) 2.852209 2.162283 1.089161 2.157821 3.820996 3.259607 + H ( 12) 3.495902 2.852762 2.182189 1.086052 4.332952 3.085519 + H ( 13) 4.150151 3.526816 2.170738 1.086029 5.178421 3.887748 + H ( 14) 2.871434 2.886197 2.184036 1.084362 3.887748 2.335261 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066316 + H ( 9) 2.523528 1.748214 + H ( 10) 3.826580 2.471566 2.445578 + H ( 11) 2.676674 3.053017 2.471566 1.748214 + H ( 12) 4.101782 2.676674 3.826580 2.523528 3.066316 + H ( 13) 4.332952 3.820996 4.315091 2.465532 2.488560 1.758883 + H ( 14) 3.085519 3.259607 3.865935 3.064485 2.505334 1.759427 + H ( 13) + H ( 14) 1.753979 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3385676501 1.82e-01 + 2 -155.4403493925 1.09e-02 + 3 -155.4635866816 2.83e-03 + 4 -155.4650735594 3.47e-04 + 5 -155.4650948613 1.83e-05 + 6 -155.4650949331 2.45e-06 + 7 -155.4650949342 3.89e-07 + 8 -155.4650949342 5.70e-08 + 9 -155.4650949342 7.20e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4650949342 + Total energy in the final basis set = -155.4650949342 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0389 -11.0386 -11.0312 -11.0312 -1.0266 -0.9383 -0.8412 -0.7461 + -0.5955 -0.5877 -0.5468 -0.5057 -0.4979 -0.4753 -0.4295 -0.4237 + -0.4188 + -- Virtual -- + 0.6095 0.6199 0.6402 0.6814 0.6850 0.7173 0.7364 0.7541 + 0.7885 0.7906 0.7998 0.8154 0.8219 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179582 + 2 C -0.094592 + 3 C -0.094592 + 4 C -0.179582 + 5 H 0.057650 + 6 H 0.057730 + 7 H 0.056015 + 8 H 0.050509 + 9 H 0.052269 + 10 H 0.052269 + 11 H 0.050509 + 12 H 0.056015 + 13 H 0.057650 + 14 H 0.057730 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0368 + Tot 0.0368 + Quadrupole Moments (Debye-Ang) + XX -26.9869 XY -0.0528 YY -26.6018 + XZ 0.0000 YZ -0.0000 ZZ -26.8968 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4140 XYZ -0.0851 + YYZ -1.3836 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7479 + Hexadecapole Moments (Debye-Ang^3) + XXXX -302.6583 XXXY -16.2392 XXYY -60.2568 + XYYY -20.8659 YYYY -63.1701 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.9443 XYZZ -6.8356 YYZZ -31.4077 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.3799 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000162 0.0012919 -0.0012919 -0.0000162 -0.0000694 0.0003423 + 2 0.0004556 -0.0035263 0.0035263 -0.0004556 0.0002128 -0.0000528 + 3 -0.0009514 0.0010559 0.0010559 -0.0009514 -0.0004501 0.0004215 + 7 8 9 10 11 12 + 1 0.0004121 -0.0002200 0.0004174 -0.0004174 0.0002200 -0.0004121 + 2 0.0001303 0.0001378 0.0006811 -0.0006811 -0.0001378 -0.0001303 + 3 -0.0001393 0.0003470 -0.0002837 -0.0002837 0.0003470 -0.0001393 + 13 14 + 1 0.0000694 -0.0003423 + 2 -0.0002128 0.0000528 + 3 -0.0004501 0.0004215 + Max gradient component = 3.526E-03 + RMS gradient = 9.257E-04 + Gradient time: CPU 1.36 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5729595976 0.1250836289 -0.5274751549 + 2 C 0.6637110208 0.3982535643 0.6884944762 + 3 C -0.6637048613 -0.3982236969 0.6885025968 + 4 C -1.5729538534 -0.1250778658 -0.5274721389 + 5 H 2.4949848006 0.6921577129 -0.4394063978 + 6 H 1.0903526276 0.4177228268 -1.4533764816 + 7 H 1.8287685669 -0.9283129072 -0.5940081429 + 8 H 0.4366112431 1.4627528246 0.7277322197 + 9 H 1.2123010499 0.1598596938 1.5978042388 + 10 H -1.2122945800 -0.1598118014 1.5978078208 + 11 H -0.4366050700 -1.4627221790 0.7277613646 + 12 H -1.8287628520 0.9283173497 -0.5940259184 + 13 H -2.4949790235 -0.6921502096 -0.4393918301 + 14 H -1.0903471956 -0.4177354118 -1.4533678289 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465094934 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.852942 0.018504 0.045000 0.045596 0.067835 0.078295 + 0.078589 0.082937 0.083119 0.083611 0.084002 0.104531 + 0.104646 0.132764 0.142382 0.160000 0.160093 0.165165 + 0.188023 0.219785 0.249000 0.280618 0.283843 0.314154 + 0.349748 0.349962 0.349968 0.351636 0.352778 0.352785 + 0.352857 0.353467 0.353953 0.363413 1.213658 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000578 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00008524 + Step Taken. Stepsize is 0.042002 + + Maximum Tolerance Cnvgd? + Gradient 0.003907 0.000300 NO + Displacement 0.023450 0.001200 NO + Energy change -0.000446 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.057777 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5663454474 0.1278272126 -0.5285695952 + 2 C 0.6613565201 0.4008087972 0.6881620771 + 3 C -0.6613503612 -0.4007789364 0.6881702476 + 4 C -1.5663397030 -0.1278214715 -0.5285665272 + 5 H 2.4917360779 0.6889759780 -0.4380298346 + 6 H 1.0827939284 0.4248988730 -1.4533307363 + 7 H 1.8147630373 -0.9273423122 -0.5966514417 + 8 H 0.4345086543 1.4648433288 0.7324535174 + 9 H 1.2098943813 0.1547329727 1.5957307053 + 10 H -1.2098879131 -0.1546851210 1.5957341847 + 11 H -0.4345024805 -1.4648125898 0.7324827031 + 12 H -1.8147573211 0.9273467026 -0.5966692014 + 13 H -2.4917302998 -0.6889684471 -0.4380153302 + 14 H -1.0827884973 -0.4249114575 -1.4533219450 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.13898092 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540766 + C ( 3) 2.592780 1.546640 + C ( 4) 3.143099 2.592780 1.540766 + H ( 5) 1.086017 2.168326 3.521058 4.140451 + H ( 6) 1.085015 2.182700 2.882674 2.859825 1.756613 + H ( 7) 1.086153 2.178320 2.838868 3.475014 1.759528 1.760180 + H ( 8) 2.158436 1.088849 2.164120 2.851341 2.490820 2.505875 + H ( 9) 2.154166 1.088636 2.152630 3.507129 2.462664 3.063645 + H ( 10) 3.507129 2.152630 1.088636 2.154166 4.306969 3.858640 + H ( 11) 2.851341 2.164120 1.088849 2.158436 3.817300 3.263584 + H ( 12) 3.475014 2.838868 2.178320 1.086153 4.316002 3.063026 + H ( 13) 4.140451 3.521058 2.168326 1.086017 5.170461 3.879277 + H ( 14) 2.859825 2.882674 2.182700 1.085015 3.879277 2.326354 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064992 + H ( 9) 2.518589 1.750103 + H ( 10) 3.814717 2.464177 2.439485 + H ( 11) 2.667333 3.055825 2.464177 1.750103 + H ( 12) 4.075940 2.667333 3.814717 2.518589 3.064992 + H ( 13) 4.316002 3.817300 4.306969 2.462664 2.490820 1.759528 + H ( 14) 3.063026 3.263584 3.858640 3.063645 2.505875 1.760180 + H ( 13) + H ( 14) 1.756613 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3451191479 1.82e-01 + 2 -155.4404406739 1.09e-02 + 3 -155.4636283413 2.83e-03 + 4 -155.4651105078 3.45e-04 + 5 -155.4651315274 1.81e-05 + 6 -155.4651315980 2.33e-06 + 7 -155.4651315990 3.86e-07 + 8 -155.4651315990 5.75e-08 + 9 -155.4651315990 7.26e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.34s wall 0.00s + SCF energy in the final basis set = -155.4651315990 + Total energy in the final basis set = -155.4651315990 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0384 -11.0311 -11.0311 -1.0275 -0.9384 -0.8411 -0.7457 + -0.5962 -0.5881 -0.5471 -0.5057 -0.4983 -0.4752 -0.4300 -0.4234 + -0.4183 + -- Virtual -- + 0.6114 0.6210 0.6391 0.6815 0.6850 0.7193 0.7360 0.7537 + 0.7881 0.7912 0.7995 0.8150 0.8239 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179406 + 2 C -0.094625 + 3 C -0.094625 + 4 C -0.179406 + 5 H 0.057583 + 6 H 0.057651 + 7 H 0.055980 + 8 H 0.050757 + 9 H 0.052060 + 10 H 0.052060 + 11 H 0.050757 + 12 H 0.055980 + 13 H 0.057583 + 14 H 0.057651 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0392 + Tot 0.0392 + Quadrupole Moments (Debye-Ang) + XX -27.0119 XY -0.0613 YY -26.5902 + XZ 0.0000 YZ -0.0000 ZZ -26.9090 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3752 XYZ -0.0911 + YYZ -1.3589 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7226 + Hexadecapole Moments (Debye-Ang^3) + XXXX -300.4799 XXXY -16.3664 XXYY -59.9847 + XYYY -20.9913 YYYY -63.3275 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.6549 XYZZ -6.9113 YYZZ -31.4288 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.5086 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005982 0.0004511 -0.0004511 0.0005982 -0.0001071 -0.0002956 + 2 0.0004050 -0.0014618 0.0014618 -0.0004050 0.0002189 -0.0000619 + 3 -0.0000881 -0.0002835 -0.0002836 -0.0000881 0.0000841 -0.0000559 + 7 8 9 10 11 12 + 1 0.0002015 0.0000796 0.0000689 -0.0000689 -0.0000796 -0.0002015 + 2 -0.0000517 0.0001117 -0.0002113 0.0002113 -0.0001117 0.0000517 + 3 0.0000932 0.0003419 -0.0000917 -0.0000917 0.0003419 0.0000932 + 13 14 + 1 0.0001071 0.0002956 + 2 -0.0002189 0.0000619 + 3 0.0000841 -0.0000559 + Max gradient component = 1.462E-03 + RMS gradient = 3.998E-04 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5663454474 0.1278272126 -0.5285695952 + 2 C 0.6613565201 0.4008087972 0.6881620771 + 3 C -0.6613503612 -0.4007789364 0.6881702476 + 4 C -1.5663397030 -0.1278214715 -0.5285665272 + 5 H 2.4917360779 0.6889759780 -0.4380298346 + 6 H 1.0827939284 0.4248988730 -1.4533307363 + 7 H 1.8147630373 -0.9273423122 -0.5966514417 + 8 H 0.4345086543 1.4648433288 0.7324535174 + 9 H 1.2098943813 0.1547329727 1.5957307053 + 10 H -1.2098879131 -0.1546851210 1.5957341847 + 11 H -0.4345024805 -1.4648125898 0.7324827031 + 12 H -1.8147573211 0.9273467026 -0.5966692014 + 13 H -2.4917302998 -0.6889684471 -0.4380153302 + 14 H -1.0827884973 -0.4249114575 -1.4533219450 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465131599 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018797 0.042108 0.077566 0.082378 0.083813 0.104286 + 0.140733 0.160590 0.167539 0.185684 0.243958 0.281312 + 0.342248 0.349970 0.351054 0.352829 0.354286 0.419856 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001287 + Step Taken. Stepsize is 0.013755 + + Maximum Tolerance Cnvgd? + Gradient 0.000773 0.000300 NO + Displacement 0.009972 0.001200 NO + Energy change -0.000037 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016057 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5674233632 0.1290679339 -0.5285720944 + 2 C 0.6615868727 0.4013808661 0.6884543173 + 3 C -0.6615807136 -0.4013509997 0.6884624993 + 4 C -1.5674176191 -0.1290621928 -0.5285690015 + 5 H 2.4942017810 0.6876821893 -0.4371181315 + 6 H 1.0859397821 0.4277289669 -1.4537692159 + 7 H 1.8133555070 -0.9265178327 -0.5975646565 + 8 H 0.4345930863 1.4652732564 0.7316595335 + 9 H 1.2090675781 0.1553291076 1.5966748873 + 10 H -1.2090611092 -0.1552812376 1.5966783784 + 11 H -0.4345869126 -1.4652425329 0.7316887276 + 12 H -1.8133497913 0.9265222049 -0.5975824010 + 13 H -2.4941960030 -0.6876746398 -0.4371036521 + 14 H -1.0859343511 -0.4277415603 -1.4537603671 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.09244302 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541378 + C ( 3) 2.594413 1.547628 + C ( 4) 3.145451 2.594413 1.541378 + H ( 5) 1.085971 2.169645 3.523051 4.143934 + H ( 6) 1.084903 2.184008 2.886236 2.864667 1.756234 + H ( 7) 1.086050 2.178011 2.838129 3.474237 1.759243 1.759603 + H ( 8) 2.157993 1.088696 2.165121 2.852740 2.492524 2.505364 + H ( 9) 2.155408 1.088642 2.152688 3.508049 2.463998 3.065057 + H ( 10) 3.508049 2.152688 1.088642 2.155408 4.308256 3.861627 + H ( 11) 2.852740 2.165121 1.088696 2.157993 3.818245 3.266737 + H ( 12) 3.474237 2.838129 2.178011 1.086050 4.317151 3.063940 + H ( 13) 4.143934 3.523051 2.169645 1.085971 5.174526 3.885242 + H ( 14) 2.864667 2.886236 2.184008 1.084903 3.885242 2.334281 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064064 + H ( 9) 2.519969 1.750433 + H ( 10) 3.813727 2.464965 2.437996 + H ( 11) 2.666530 3.056697 2.464965 1.750433 + H ( 12) 4.072683 2.666530 3.813727 2.519969 3.064064 + H ( 13) 4.317151 3.818245 4.308256 2.463998 2.492524 1.759243 + H ( 14) 3.063940 3.266737 3.861627 3.065057 2.505364 1.759603 + H ( 13) + H ( 14) 1.756234 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3426609165 1.82e-01 + 2 -155.4404453565 1.09e-02 + 3 -155.4636362087 2.83e-03 + 4 -155.4651195243 3.45e-04 + 5 -155.4651404854 1.81e-05 + 6 -155.4651405564 2.34e-06 + 7 -155.4651405574 3.89e-07 + 8 -155.4651405574 5.84e-08 + 9 -155.4651405574 7.35e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4651405574 + Total energy in the final basis set = -155.4651405574 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0272 -0.9383 -0.8411 -0.7458 + -0.5961 -0.5878 -0.5470 -0.5058 -0.4983 -0.4750 -0.4300 -0.4236 + -0.4182 + -- Virtual -- + 0.6112 0.6212 0.6385 0.6813 0.6850 0.7191 0.7364 0.7536 + 0.7879 0.7909 0.7993 0.8146 0.8238 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179487 + 2 C -0.094594 + 3 C -0.094594 + 4 C -0.179487 + 5 H 0.057595 + 6 H 0.057673 + 7 H 0.055944 + 8 H 0.050776 + 9 H 0.052094 + 10 H 0.052094 + 11 H 0.050776 + 12 H 0.055944 + 13 H 0.057595 + 14 H 0.057673 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0393 + Tot 0.0393 + Quadrupole Moments (Debye-Ang) + XX -27.0112 XY -0.0581 YY -26.5928 + XZ 0.0000 YZ -0.0000 ZZ -26.9025 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3859 XYZ -0.0936 + YYZ -1.3654 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7282 + Hexadecapole Moments (Debye-Ang^3) + XXXX -300.7608 XXXY -16.4491 XXYY -60.0718 + XYYY -21.0977 YYYY -63.3840 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.7059 XYZZ -6.9410 YYZZ -31.4461 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.5284 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004432 0.0007836 -0.0007836 0.0004432 -0.0000862 -0.0000536 + 2 0.0007697 -0.0010936 0.0010936 -0.0007697 0.0001288 -0.0001635 + 3 -0.0004829 0.0003191 0.0003191 -0.0004829 -0.0000641 -0.0000682 + 7 8 9 10 11 12 + 1 0.0000931 0.0002139 -0.0000697 0.0000697 -0.0002139 -0.0000931 + 2 0.0000477 0.0000004 -0.0002660 0.0002660 -0.0000004 -0.0000477 + 3 0.0001423 0.0001525 0.0000013 0.0000013 0.0001525 0.0001423 + 13 14 + 1 0.0000862 0.0000536 + 2 -0.0001288 0.0001635 + 3 -0.0000641 -0.0000682 + Max gradient component = 1.094E-03 + RMS gradient = 3.887E-04 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5674233632 0.1290679339 -0.5285720944 + 2 C 0.6615868727 0.4013808661 0.6884543173 + 3 C -0.6615807136 -0.4013509997 0.6884624993 + 4 C -1.5674176191 -0.1290621928 -0.5285690015 + 5 H 2.4942017810 0.6876821893 -0.4371181315 + 6 H 1.0859397821 0.4277289669 -1.4537692159 + 7 H 1.8133555070 -0.9265178327 -0.5975646565 + 8 H 0.4345930863 1.4652732564 0.7316595335 + 9 H 1.2090675781 0.1553291076 1.5966748873 + 10 H -1.2090611092 -0.1552812376 1.5966783784 + 11 H -0.4345869126 -1.4652425329 0.7316887276 + 12 H -1.8133497913 0.9265222049 -0.5975824010 + 13 H -2.4941960030 -0.6876746398 -0.4371036521 + 14 H -1.0859343511 -0.4277415603 -1.4537603671 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465140557 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015282 0.020111 0.078164 0.083116 0.084346 0.104514 + 0.142623 0.160573 0.166250 0.219017 0.251979 0.283485 + 0.345696 0.350158 0.351836 0.352874 0.361530 0.502160 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001306 + Step Taken. Stepsize is 0.028010 + + Maximum Tolerance Cnvgd? + Gradient 0.000363 0.000300 NO + Displacement 0.021284 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.025850 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5672532358 0.1302620979 -0.5285226978 + 2 C 0.6613307762 0.4021642552 0.6891098025 + 3 C -0.6613246170 -0.4021343759 0.6891179998 + 4 C -1.5672474915 -0.1302563558 -0.5285195809 + 5 H 2.4964978508 0.6844939715 -0.4355076770 + 6 H 1.0875669014 0.4331990222 -1.4531433433 + 7 H 1.8089049176 -0.9261049118 -0.6006490127 + 8 H 0.4330373745 1.4657866970 0.7305300825 + 9 H 1.2083178491 0.1574199034 1.5979474138 + 10 H -1.2083113802 -0.1573720084 1.5979509459 + 11 H -0.4330312014 -1.4657559960 0.7305592858 + 12 H -1.8088992024 0.9261092230 -0.6006667508 + 13 H -2.4964920726 -0.6844863892 -0.4354932594 + 14 H -1.0875614698 -0.4332116038 -1.4531343849 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.07716448 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541835 + C ( 3) 2.594736 1.548003 + C ( 4) 3.145308 2.594736 1.541835 + H ( 5) 1.085965 2.170786 3.523831 4.145660 + H ( 6) 1.084801 2.184465 2.888890 2.867133 1.756080 + H ( 7) 1.086052 2.178234 2.835503 3.469435 1.759001 1.759199 + H ( 8) 2.157611 1.088635 2.165288 2.851964 2.495582 2.502614 + H ( 9) 2.156721 1.088614 2.152820 3.508330 2.464174 3.065908 + H ( 10) 3.508330 2.152820 1.088614 2.156721 4.309211 3.863807 + H ( 11) 2.851964 2.165288 1.088635 2.157611 3.816468 3.269068 + H ( 12) 3.469436 2.835503 2.178234 1.086052 4.315333 3.059280 + H ( 13) 4.145660 3.523831 2.170786 1.085965 5.177263 3.889770 + H ( 14) 2.867133 2.888890 2.184465 1.084801 3.889770 2.341335 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063690 + H ( 9) 2.523600 1.750799 + H ( 10) 3.811612 2.465986 2.437046 + H ( 11) 2.662633 3.056799 2.465986 1.750799 + H ( 12) 4.064382 2.662633 3.811612 2.523600 3.063690 + H ( 13) 4.315333 3.816468 4.309211 2.464174 2.495582 1.759001 + H ( 14) 3.059280 3.269068 3.863807 3.065908 2.502614 1.759199 + H ( 13) + H ( 14) 1.756080 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3411689995 1.82e-01 + 2 -155.4404540327 1.09e-02 + 3 -155.4636461568 2.83e-03 + 4 -155.4651300929 3.45e-04 + 5 -155.4651510244 1.81e-05 + 6 -155.4651510955 2.35e-06 + 7 -155.4651510965 3.91e-07 + 8 -155.4651510965 5.88e-08 + 9 -155.4651510966 7.40e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.29s wall 1.00s + SCF energy in the final basis set = -155.4651510966 + Total energy in the final basis set = -155.4651510966 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0271 -0.9382 -0.8411 -0.7459 + -0.5961 -0.5876 -0.5469 -0.5059 -0.4983 -0.4749 -0.4300 -0.4237 + -0.4182 + -- Virtual -- + 0.6111 0.6213 0.6383 0.6812 0.6850 0.7189 0.7368 0.7537 + 0.7877 0.7906 0.7992 0.8144 0.8237 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179519 + 2 C -0.094573 + 3 C -0.094573 + 4 C -0.179519 + 5 H 0.057587 + 6 H 0.057693 + 7 H 0.055898 + 8 H 0.050786 + 9 H 0.052128 + 10 H 0.052128 + 11 H 0.050786 + 12 H 0.055898 + 13 H 0.057587 + 14 H 0.057693 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0389 + Tot 0.0389 + Quadrupole Moments (Debye-Ang) + XX -27.0114 XY -0.0576 YY -26.5957 + XZ 0.0000 YZ -0.0000 ZZ -26.8984 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3965 XYZ -0.0917 + YYZ -1.3814 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7375 + Hexadecapole Moments (Debye-Ang^3) + XXXX -300.5973 XXXY -16.5239 XXYY -60.1126 + XYYY -21.2029 YYYY -63.4642 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.6903 XYZZ -6.9677 YYZZ -31.4652 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.5853 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004063 0.0009322 -0.0009322 0.0004063 -0.0000306 0.0000785 + 2 0.0010340 -0.0010019 0.0010019 -0.0010340 0.0000427 -0.0002305 + 3 -0.0007764 0.0008007 0.0008007 -0.0007764 -0.0001555 -0.0000304 + 7 8 9 10 11 12 + 1 0.0000588 0.0002243 -0.0001858 0.0001858 -0.0002243 -0.0000588 + 2 0.0000608 -0.0000533 -0.0002653 0.0002653 0.0000533 -0.0000608 + 3 0.0001180 -0.0000221 0.0000658 0.0000658 -0.0000221 0.0001180 + 13 14 + 1 0.0000306 -0.0000785 + 2 -0.0000427 0.0002305 + 3 -0.0001555 -0.0000304 + Max gradient component = 1.034E-03 + RMS gradient = 4.691E-04 + Gradient time: CPU 1.43 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5672532358 0.1302620979 -0.5285226978 + 2 C 0.6613307762 0.4021642552 0.6891098025 + 3 C -0.6613246170 -0.4021343759 0.6891179998 + 4 C -1.5672474915 -0.1302563558 -0.5285195809 + 5 H 2.4964978508 0.6844939715 -0.4355076770 + 6 H 1.0875669014 0.4331990222 -1.4531433433 + 7 H 1.8089049176 -0.9261049118 -0.6006490127 + 8 H 0.4330373745 1.4657866970 0.7305300825 + 9 H 1.2083178491 0.1574199034 1.5979474138 + 10 H -1.2083113802 -0.1573720084 1.5979509459 + 11 H -0.4330312014 -1.4657559960 0.7305592858 + 12 H -1.8088992024 0.9261092230 -0.6006667508 + 13 H -2.4964920726 -0.6844863892 -0.4354932594 + 14 H -1.0875614698 -0.4332116038 -1.4531343849 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465151097 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004458 0.020561 0.078979 0.083527 0.084727 0.105422 + 0.143237 0.160558 0.168945 0.217291 0.255580 0.286591 + 0.346268 0.350170 0.352178 0.352909 0.360043 0.609021 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002762 + Step Taken. Stepsize is 0.075426 + + Maximum Tolerance Cnvgd? + Gradient 0.000488 0.000300 NO + Displacement 0.053809 0.001200 NO + Energy change -0.000011 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.073218 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5661220900 0.1333246837 -0.5283903900 + 2 C 0.6604908307 0.4040005211 0.6900016330 + 3 C -0.6604846710 -0.4039706243 0.6900098660 + 4 C -1.5661163458 -0.1333189389 -0.5283872132 + 5 H 2.5015829035 0.6758887530 -0.4292215999 + 6 H 1.0913034425 0.4497949939 -1.4509589058 + 7 H 1.7958149001 -0.9250189116 -0.6098219797 + 8 H 0.4289939323 1.4669695056 0.7288470768 + 9 H 1.2079020016 0.1621298359 1.5993085399 + 10 H -1.2078955316 -0.1620819146 1.5993121651 + 11 H -0.4289877592 -1.4669388380 0.7288763016 + 12 H -1.7958091869 0.9250230413 -0.6098397023 + 13 H -2.5015771243 -0.6758810440 -0.4292073507 + 14 H -1.0912980115 -0.4498075336 -1.4509496175 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.07894288 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542048 + C ( 3) 2.594410 1.548481 + C ( 4) 3.143567 2.594410 1.542048 + H ( 5) 1.085954 2.171682 3.523840 4.148594 + H ( 6) 1.084776 2.184355 2.895069 2.872811 1.756119 + H ( 7) 1.086039 2.178255 2.827448 3.454852 1.758872 1.758966 + H ( 8) 2.156923 1.088578 2.165384 2.849917 2.502510 2.494965 + H ( 9) 2.157836 1.088577 2.153639 3.508498 2.460182 3.066020 + H ( 10) 3.508498 2.153639 1.088577 2.157836 4.310148 3.868445 + H ( 11) 2.849917 2.165384 1.088578 2.156923 3.810662 3.276711 + H ( 12) 3.454852 2.827448 2.178255 1.086039 4.308395 3.044461 + H ( 13) 4.148594 3.523840 2.171682 1.085954 5.182556 3.901271 + H ( 14) 2.872811 2.895069 2.184355 1.084776 3.901271 2.360727 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.062979 + H ( 9) 2.531362 1.751287 + H ( 10) 3.805867 2.467980 2.437456 + H ( 11) 2.652459 3.056788 2.467980 1.751287 + H ( 12) 4.040101 2.652459 3.805867 2.531362 3.062979 + H ( 13) 4.308395 3.810662 4.310148 2.460182 2.502510 1.758872 + H ( 14) 3.044461 3.276711 3.868445 3.066020 2.494965 1.758966 + H ( 13) + H ( 14) 1.756119 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3401120266 1.82e-01 + 2 -155.4404761109 1.09e-02 + 3 -155.4636647083 2.83e-03 + 4 -155.4651489027 3.44e-04 + 5 -155.4651697900 1.81e-05 + 6 -155.4651698609 2.33e-06 + 7 -155.4651698619 3.91e-07 + 8 -155.4651698619 5.89e-08 + 9 -155.4651698620 7.43e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4651698620 + Total energy in the final basis set = -155.4651698620 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0270 -0.9381 -0.8410 -0.7461 + -0.5961 -0.5876 -0.5467 -0.5061 -0.4982 -0.4748 -0.4300 -0.4239 + -0.4181 + -- Virtual -- + 0.6108 0.6214 0.6379 0.6815 0.6851 0.7189 0.7375 0.7540 + 0.7873 0.7896 0.7994 0.8135 0.8240 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179532 + 2 C -0.094547 + 3 C -0.094547 + 4 C -0.179532 + 5 H 0.057582 + 6 H 0.057690 + 7 H 0.055866 + 8 H 0.050793 + 9 H 0.052148 + 10 H 0.052148 + 11 H 0.050793 + 12 H 0.055866 + 13 H 0.057582 + 14 H 0.057690 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0381 + Tot 0.0381 + Quadrupole Moments (Debye-Ang) + XX -27.0101 XY -0.0576 YY -26.5984 + XZ 0.0000 YZ -0.0000 ZZ -26.8980 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3947 XYZ -0.0816 + YYZ -1.4154 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7499 + Hexadecapole Moments (Debye-Ang^3) + XXXX -299.9875 XXXY -16.7272 XXYY -60.1813 + XYYY -21.4726 YYYY -63.6700 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.6107 XYZZ -7.0389 YYZZ -31.4821 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.6681 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003667 0.0012511 -0.0012511 0.0003667 0.0000271 0.0001670 + 2 0.0012505 -0.0009006 0.0009006 -0.0012505 -0.0000573 -0.0002197 + 3 -0.0008953 0.0011560 0.0011560 -0.0008953 -0.0001887 0.0000024 + 7 8 9 10 11 12 + 1 -0.0000313 0.0001849 -0.0002195 0.0002195 -0.0001849 0.0000313 + 2 0.0000705 -0.0001069 -0.0002041 0.0002041 0.0001069 -0.0000705 + 3 0.0000926 -0.0002629 0.0000959 0.0000959 -0.0002629 0.0000926 + 13 14 + 1 -0.0000271 -0.0001670 + 2 0.0000573 0.0002197 + 3 -0.0001887 0.0000024 + Max gradient component = 1.251E-03 + RMS gradient = 5.588E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5661220900 0.1333246837 -0.5283903900 + 2 C 0.6604908307 0.4040005211 0.6900016330 + 3 C -0.6604846710 -0.4039706243 0.6900098660 + 4 C -1.5661163458 -0.1333189389 -0.5283872132 + 5 H 2.5015829035 0.6758887530 -0.4292215999 + 6 H 1.0913034425 0.4497949939 -1.4509589058 + 7 H 1.7958149001 -0.9250189116 -0.6098219797 + 8 H 0.4289939323 1.4669695056 0.7288470768 + 9 H 1.2079020016 0.1621298359 1.5993085399 + 10 H -1.2078955316 -0.1620819146 1.5993121651 + 11 H -0.4289877592 -1.4669388380 0.7288763016 + 12 H -1.7958091869 0.9250230413 -0.6098397023 + 13 H -2.5015771243 -0.6758810440 -0.4292073507 + 14 H -1.0912980115 -0.4498075336 -1.4509496175 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465169862 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002876 0.021117 0.079223 0.083593 0.084675 0.105271 + 0.142722 0.160828 0.169013 0.215141 0.253196 0.288675 + 0.346270 0.350189 0.352067 0.352908 0.359469 0.601247 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001392 + Step Taken. Stepsize is 0.055526 + + Maximum Tolerance Cnvgd? + Gradient 0.000699 0.000300 NO + Displacement 0.036449 0.001200 NO + Energy change -0.000019 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.056206 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5645411694 0.1351827747 -0.5285006488 + 2 C 0.6594342637 0.4051033699 0.6904074372 + 3 C -0.6594281043 -0.4050734651 0.6904156909 + 4 C -1.5645354241 -0.1351770326 -0.5284974361 + 5 H 2.5042324833 0.6693863600 -0.4240332625 + 6 H 1.0933004277 0.4626213950 -1.4491651316 + 7 H 1.7856759801 -0.9243917038 -0.6176449558 + 8 H 0.4254646509 1.4675996768 0.7292543898 + 9 H 1.2080564440 0.1650383510 1.5994464152 + 10 H -1.2080499751 -0.1649904270 1.5994500970 + 11 H -0.4254584777 -1.4675690013 0.7292836254 + 12 H -1.7856702682 0.9243956779 -0.6176626683 + 13 H -2.5042267027 -0.6693785457 -0.4240191392 + 14 H -1.0932949963 -0.4626339004 -1.4491555895 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.10784830 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542016 + C ( 3) 2.593005 1.547832 + C ( 4) 3.140735 2.593005 1.542016 + H ( 5) 1.085959 2.171429 3.522103 4.148868 + H ( 6) 1.084853 2.183877 2.898751 2.875601 1.756239 + H ( 7) 1.086069 2.178756 2.821214 3.443069 1.758959 1.759152 + H ( 8) 2.157493 1.088646 2.164580 2.847970 2.507687 2.490281 + H ( 9) 2.157807 1.088563 2.153802 3.507925 2.455384 3.065250 + H ( 10) 3.507925 2.153802 1.088563 2.157807 4.309491 3.870939 + H ( 11) 2.847970 2.164580 1.088646 2.157493 3.805234 3.282972 + H ( 12) 3.443069 2.821214 2.178756 1.086069 4.301835 3.032013 + H ( 13) 4.148868 3.522103 2.171429 1.085959 5.184299 3.908267 + H ( 14) 2.875601 2.898751 2.183877 1.084853 3.908267 2.374299 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063647 + H ( 9) 2.536927 1.751100 + H ( 10) 3.801920 2.467987 2.438542 + H ( 11) 2.645444 3.056024 2.467987 1.751100 + H ( 12) 4.021508 2.645444 3.801920 2.536927 3.063647 + H ( 13) 4.301835 3.805234 4.309491 2.455384 2.507687 1.758959 + H ( 14) 3.032013 3.282972 3.870939 3.065250 2.490281 1.759152 + H ( 13) + H ( 14) 1.756239 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3407985955 1.82e-01 + 2 -155.4404890916 1.09e-02 + 3 -155.4636740132 2.83e-03 + 4 -155.4651577663 3.45e-04 + 5 -155.4651786951 1.81e-05 + 6 -155.4651787657 2.32e-06 + 7 -155.4651787666 3.89e-07 + 8 -155.4651787667 5.83e-08 + 9 -155.4651787667 7.38e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 1.00s + SCF energy in the final basis set = -155.4651787667 + Total energy in the final basis set = -155.4651787667 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0271 -0.9380 -0.8410 -0.7461 + -0.5962 -0.5876 -0.5465 -0.5062 -0.4981 -0.4749 -0.4301 -0.4238 + -0.4181 + -- Virtual -- + 0.6109 0.6213 0.6380 0.6821 0.6848 0.7187 0.7378 0.7542 + 0.7871 0.7890 0.7999 0.8129 0.8245 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179488 + 2 C -0.094546 + 3 C -0.094546 + 4 C -0.179488 + 5 H 0.057560 + 6 H 0.057663 + 7 H 0.055892 + 8 H 0.050798 + 9 H 0.052122 + 10 H 0.052122 + 11 H 0.050798 + 12 H 0.055892 + 13 H 0.057560 + 14 H 0.057663 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0377 + Tot 0.0377 + Quadrupole Moments (Debye-Ang) + XX -27.0099 XY -0.0609 YY -26.5981 + XZ 0.0000 YZ -0.0000 ZZ -26.9008 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3842 XYZ -0.0704 + YYZ -1.4340 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7507 + Hexadecapole Moments (Debye-Ang^3) + XXXX -299.3197 XXXY -16.8566 XXYY -60.1852 + XYYY -21.6321 YYYY -63.8031 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.5166 XYZZ -7.0806 YYZZ -31.4795 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.7486 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003745 0.0009664 -0.0009664 0.0003745 0.0000232 0.0001315 + 2 0.0009823 -0.0010458 0.0010458 -0.0009823 -0.0000635 -0.0001237 + 3 -0.0007956 0.0010061 0.0010061 -0.0007956 -0.0001067 0.0000063 + 7 8 9 10 11 12 + 1 -0.0000208 0.0000420 -0.0001551 0.0001551 -0.0000420 0.0000208 + 2 0.0000367 -0.0000689 -0.0000967 0.0000967 0.0000689 -0.0000367 + 3 0.0000074 -0.0001860 0.0000685 0.0000685 -0.0001860 0.0000074 + 13 14 + 1 -0.0000232 -0.0001315 + 2 0.0000635 0.0001237 + 3 -0.0001067 0.0000063 + Max gradient component = 1.046E-03 + RMS gradient = 4.834E-04 + Gradient time: CPU 1.45 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5645411694 0.1351827747 -0.5285006488 + 2 C 0.6594342637 0.4051033699 0.6904074372 + 3 C -0.6594281043 -0.4050734651 0.6904156909 + 4 C -1.5645354241 -0.1351770326 -0.5284974361 + 5 H 2.5042324833 0.6693863600 -0.4240332625 + 6 H 1.0933004277 0.4626213950 -1.4491651316 + 7 H 1.7856759801 -0.9243917038 -0.6176449558 + 8 H 0.4254646509 1.4675996768 0.7292543898 + 9 H 1.2080564440 0.1650383510 1.5994464152 + 10 H -1.2080499751 -0.1649904270 1.5994500970 + 11 H -0.4254584777 -1.4675690013 0.7292836254 + 12 H -1.7856702682 0.9243956779 -0.6176626683 + 13 H -2.5042267027 -0.6693785457 -0.4240191392 + 14 H -1.0932949963 -0.4626339004 -1.4491555895 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465178767 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002796 0.020937 0.076386 0.082978 0.083904 0.105209 + 0.141045 0.161580 0.168870 0.207468 0.246299 0.295629 + 0.345822 0.350151 0.351572 0.352921 0.358418 0.502690 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000366 + Step Taken. Stepsize is 0.017255 + + Maximum Tolerance Cnvgd? + Gradient 0.000474 0.000300 NO + Displacement 0.012210 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.018803 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5640033583 0.1357471995 -0.5284980847 + 2 C 0.6591467466 0.4053071326 0.6901077202 + 3 C -0.6591405871 -0.4052772339 0.6901159777 + 4 C -1.5639976130 -0.1357414580 -0.5284948620 + 5 H 2.5048318545 0.6675687449 -0.4218467973 + 6 H 1.0937386765 0.4671581014 -1.4483527791 + 7 H 1.7824948967 -0.9241782893 -0.6201500368 + 8 H 0.4248298719 1.4677569004 0.7298765165 + 9 H 1.2088101321 0.1655967204 1.5986276625 + 10 H -1.2088036630 -0.1655488124 1.5986313554 + 11 H -0.4248236975 -1.4677262127 0.7299057555 + 12 H -1.7824891855 0.9241822132 -0.6201677462 + 13 H -2.5048260741 -0.6675608862 -0.4218327096 + 14 H -1.0937332457 -0.4671705906 -1.4483431486 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.12919424 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541567 + C ( 3) 2.592315 1.547556 + C ( 4) 3.139761 2.592315 1.541567 + H ( 5) 1.085987 2.170663 3.521105 4.148741 + H ( 6) 1.084949 2.183050 2.899444 2.876315 1.756435 + H ( 7) 1.086085 2.178582 2.819156 3.439338 1.759191 1.759580 + H ( 8) 2.157654 1.088708 2.164447 2.847831 2.508620 2.488638 + H ( 9) 2.156784 1.088577 2.154189 3.507694 2.452339 3.064028 + H ( 10) 3.507694 2.154189 1.088577 2.156784 4.309003 3.871193 + H ( 11) 2.847831 2.164447 1.088708 2.157654 3.803801 3.285517 + H ( 12) 3.439338 2.819156 2.178582 1.086085 4.299570 3.027779 + H ( 13) 4.148741 3.521105 2.170663 1.085987 5.184520 3.910371 + H ( 14) 2.876315 2.899444 2.183050 1.084949 3.910371 2.378656 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063851 + H ( 9) 2.537656 1.750707 + H ( 10) 3.800839 2.468032 2.440187 + H ( 11) 2.643927 3.055973 2.468032 1.750707 + H ( 12) 4.015663 2.643927 3.800839 2.537656 3.063851 + H ( 13) 4.299570 3.803801 4.309003 2.452339 2.508620 1.759191 + H ( 14) 3.027779 3.285517 3.871193 3.064028 2.488638 1.759580 + H ( 13) + H ( 14) 1.756435 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3420598429 1.82e-01 + 2 -155.4404933680 1.09e-02 + 3 -155.4636765463 2.83e-03 + 4 -155.4651597378 3.45e-04 + 5 -155.4651807125 1.81e-05 + 6 -155.4651807829 2.31e-06 + 7 -155.4651807838 3.86e-07 + 8 -155.4651807839 5.77e-08 + 9 -155.4651807839 7.32e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4651807839 + Total energy in the final basis set = -155.4651807839 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0273 -0.9381 -0.8409 -0.7460 + -0.5963 -0.5877 -0.5466 -0.5063 -0.4979 -0.4751 -0.4301 -0.4237 + -0.4181 + -- Virtual -- + 0.6109 0.6212 0.6381 0.6825 0.6848 0.7189 0.7377 0.7542 + 0.7872 0.7888 0.8003 0.8127 0.8248 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179444 + 2 C -0.094560 + 3 C -0.094560 + 4 C -0.179444 + 5 H 0.057561 + 6 H 0.057635 + 7 H 0.055931 + 8 H 0.050791 + 9 H 0.052086 + 10 H 0.052086 + 11 H 0.050791 + 12 H 0.055931 + 13 H 0.057561 + 14 H 0.057635 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0377 + Tot 0.0377 + Quadrupole Moments (Debye-Ang) + XX -27.0082 XY -0.0614 YY -26.5959 + XZ 0.0000 YZ -0.0000 ZZ -26.9065 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3693 XYZ -0.0651 + YYZ -1.4353 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7447 + Hexadecapole Moments (Debye-Ang^3) + XXXX -299.1139 XXXY -16.9007 XXYY -60.1801 + XYYY -21.6815 YYYY -63.8394 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.4830 XYZZ -7.0946 YYZZ -31.4632 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.7341 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004118 0.0008719 -0.0008719 0.0004118 0.0000202 0.0000191 + 2 0.0007621 -0.0011572 0.0011572 -0.0007621 -0.0000154 -0.0000113 + 3 -0.0004856 0.0005456 0.0005456 -0.0004855 -0.0000233 0.0000149 + 7 8 9 10 11 12 + 1 -0.0000164 0.0000189 -0.0000123 0.0000123 -0.0000189 0.0000164 + 2 0.0000027 -0.0000160 -0.0000128 0.0000128 0.0000160 -0.0000027 + 3 0.0000148 -0.0000679 0.0000014 0.0000014 -0.0000679 0.0000148 + 13 14 + 1 -0.0000202 -0.0000191 + 2 0.0000154 0.0000113 + 3 -0.0000233 0.0000149 + Max gradient component = 1.157E-03 + RMS gradient = 4.019E-04 + Gradient time: CPU 1.31 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5640033583 0.1357471995 -0.5284980847 + 2 C 0.6591467466 0.4053071326 0.6901077202 + 3 C -0.6591405871 -0.4052772339 0.6901159777 + 4 C -1.5639976130 -0.1357414580 -0.5284948620 + 5 H 2.5048318545 0.6675687449 -0.4218467973 + 6 H 1.0937386765 0.4671581014 -1.4483527791 + 7 H 1.7824948967 -0.9241782893 -0.6201500368 + 8 H 0.4248298719 1.4677569004 0.7298765165 + 9 H 1.2088101321 0.1655967204 1.5986276625 + 10 H -1.2088036630 -0.1655488124 1.5986313554 + 11 H -0.4248236975 -1.4677262127 0.7299057555 + 12 H -1.7824891855 0.9241822132 -0.6201677462 + 13 H -2.5048260741 -0.6675608862 -0.4218327096 + 14 H -1.0937332457 -0.4671705906 -1.4483431486 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465180784 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003139 0.020076 0.070593 0.082555 0.083878 0.107317 + 0.138984 0.162513 0.168771 0.199392 0.243095 0.311138 + 0.345515 0.349973 0.351192 0.353090 0.357971 0.453422 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000034 + Step Taken. Stepsize is 0.003373 + + Maximum Tolerance Cnvgd? + Gradient 0.000153 0.000300 YES + Displacement 0.002569 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003053 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5638694338 0.1355219770 -0.5285763790 + 2 C 0.6590522447 0.4051782551 0.6900508386 + 3 C -0.6590460856 -0.4051483572 0.6900590934 + 4 C -1.5638636883 -0.1355162370 -0.5285731607 + 5 H 2.5043923297 0.6678599842 -0.4219391369 + 6 H 1.0934682087 0.4666034254 -1.4485114565 + 7 H 1.7828884759 -0.9243074688 -0.6200823377 + 8 H 0.4247706529 1.4676415322 0.7303439103 + 9 H 1.2088224415 0.1653227045 1.5984787732 + 10 H -1.2088159732 -0.1652747991 1.5984824604 + 11 H -0.4247644787 -1.4676108361 0.7303731471 + 12 H -1.7828827643 0.9243113941 -0.6201000489 + 13 H -2.5043865490 -0.6678521272 -0.4219250430 + 14 H -1.0934627775 -0.4666159177 -1.4485018369 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.13451884 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541577 + C ( 3) 2.592055 1.547260 + C ( 4) 3.139455 2.592055 1.541577 + H ( 5) 1.085974 2.170439 3.520686 4.148191 + H ( 6) 1.084976 2.183103 2.899093 2.875804 1.756434 + H ( 7) 1.086085 2.178759 2.819404 3.439668 1.759212 1.759610 + H ( 8) 2.158001 1.088733 2.164168 2.847745 2.508432 2.489306 + H ( 9) 2.156690 1.088586 2.153972 3.507512 2.452169 3.064021 + H ( 10) 3.507512 2.153972 1.088586 2.156690 4.308611 3.870911 + H ( 11) 2.847745 2.164168 1.088733 2.158001 3.803685 3.285385 + H ( 12) 3.439668 2.819404 2.178759 1.086085 4.299507 3.028062 + H ( 13) 4.148191 3.520686 2.170439 1.085974 5.183820 3.909658 + H ( 14) 2.875804 2.899093 2.183103 1.084976 3.909658 2.377723 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064238 + H ( 9) 2.537491 1.750551 + H ( 10) 3.801112 2.467526 2.440137 + H ( 11) 2.644360 3.055719 2.467526 1.750551 + H ( 12) 4.016481 2.644360 3.801112 2.537491 3.064238 + H ( 13) 4.299507 3.803685 4.308611 2.452169 2.508432 1.759212 + H ( 14) 3.028062 3.285385 3.870911 3.064021 2.489306 1.759610 + H ( 13) + H ( 14) 1.756434 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3423588929 1.82e-01 + 2 -155.4404935516 1.09e-02 + 3 -155.4636767903 2.83e-03 + 4 -155.4651598640 3.45e-04 + 5 -155.4651808571 1.80e-05 + 6 -155.4651809275 2.31e-06 + 7 -155.4651809284 3.86e-07 + 8 -155.4651809285 5.76e-08 + 9 -155.4651809285 7.31e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 0.00s + SCF energy in the final basis set = -155.4651809285 + Total energy in the final basis set = -155.4651809285 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0273 -0.9381 -0.8410 -0.7460 + -0.5963 -0.5877 -0.5465 -0.5062 -0.4980 -0.4751 -0.4301 -0.4237 + -0.4181 + -- Virtual -- + 0.6110 0.6211 0.6382 0.6825 0.6847 0.7188 0.7377 0.7542 + 0.7872 0.7888 0.8003 0.8128 0.8248 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179436 + 2 C -0.094563 + 3 C -0.094563 + 4 C -0.179436 + 5 H 0.057558 + 6 H 0.057631 + 7 H 0.055944 + 8 H 0.050790 + 9 H 0.052076 + 10 H 0.052076 + 11 H 0.050790 + 12 H 0.055944 + 13 H 0.057558 + 14 H 0.057631 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0378 + Tot 0.0378 + Quadrupole Moments (Debye-Ang) + XX -27.0088 XY -0.0624 YY -26.5955 + XZ 0.0000 YZ -0.0000 ZZ -26.9063 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3684 XYZ -0.0644 + YYZ -1.4324 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7424 + Hexadecapole Moments (Debye-Ang^3) + XXXX -299.0846 XXXY -16.8856 XXYY -60.1660 + XYYY -21.6610 YYYY -63.8261 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.4780 XYZZ -7.0887 YYZZ -31.4607 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.7412 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004054 0.0007145 -0.0007145 0.0004054 -0.0000066 0.0000060 + 2 0.0006515 -0.0012213 0.0012213 -0.0006516 -0.0000033 -0.0000022 + 3 -0.0004730 0.0004764 0.0004764 -0.0004730 0.0000022 -0.0000056 + 7 8 9 10 11 12 + 1 0.0000034 -0.0000136 -0.0000072 0.0000072 0.0000136 -0.0000034 + 2 0.0000032 -0.0000014 0.0000002 -0.0000002 0.0000014 -0.0000032 + 3 -0.0000101 0.0000052 0.0000049 0.0000049 0.0000052 -0.0000101 + 13 14 + 1 0.0000066 -0.0000060 + 2 0.0000033 0.0000022 + 3 0.0000022 -0.0000056 + Max gradient component = 1.221E-03 + RMS gradient = 3.806E-04 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5638694338 0.1355219770 -0.5285763790 + 2 C 0.6590522447 0.4051782551 0.6900508386 + 3 C -0.6590460856 -0.4051483572 0.6900590934 + 4 C -1.5638636883 -0.1355162370 -0.5285731607 + 5 H 2.5043923297 0.6678599842 -0.4219391369 + 6 H 1.0934682087 0.4666034254 -1.4485114565 + 7 H 1.7828884759 -0.9243074688 -0.6200823377 + 8 H 0.4247706529 1.4676415322 0.7303439103 + 9 H 1.2088224415 0.1653227045 1.5984787732 + 10 H -1.2088159732 -0.1652747991 1.5984824604 + 11 H -0.4247644787 -1.4676108361 0.7303731471 + 12 H -1.7828827643 0.9243113941 -0.6201000489 + 13 H -2.5043865490 -0.6678521272 -0.4219250430 + 14 H -1.0934627775 -0.4666159177 -1.4485018369 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465180928 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002926 0.019641 0.068922 0.082840 0.083872 0.109043 + 0.140112 0.167328 0.170354 0.202580 0.242454 0.344821 + 0.349382 0.350937 0.351101 0.357596 0.380391 0.443314 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000003 + Step Taken. Stepsize is 0.001398 + + Maximum Tolerance Cnvgd? + Gradient 0.000073 0.000300 YES + Displacement 0.000947 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541577 + C ( 3) 2.592055 1.547260 + C ( 4) 3.139455 2.592055 1.541577 + H ( 5) 1.085974 2.170439 3.520686 4.148191 + H ( 6) 1.084976 2.183103 2.899093 2.875804 1.756434 + H ( 7) 1.086085 2.178759 2.819404 3.439668 1.759212 1.759610 + H ( 8) 2.158001 1.088733 2.164168 2.847745 2.508432 2.489306 + H ( 9) 2.156690 1.088586 2.153972 3.507512 2.452169 3.064021 + H ( 10) 3.507512 2.153972 1.088586 2.156690 4.308611 3.870911 + H ( 11) 2.847745 2.164168 1.088733 2.158001 3.803685 3.285385 + H ( 12) 3.439668 2.819404 2.178759 1.086085 4.299507 3.028062 + H ( 13) 4.148191 3.520686 2.170439 1.085974 5.183820 3.909658 + H ( 14) 2.875804 2.899093 2.183103 1.084976 3.909658 2.377723 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064238 + H ( 9) 2.537491 1.750551 + H ( 10) 3.801112 2.467526 2.440137 + H ( 11) 2.644360 3.055719 2.467526 1.750551 + H ( 12) 4.016481 2.644360 3.801112 2.537491 3.064238 + H ( 13) 4.299507 3.803685 4.308611 2.452169 2.508432 1.759212 + H ( 14) 3.028062 3.285385 3.870911 3.064021 2.489306 1.759610 + H ( 13) + H ( 14) 1.756434 + + Final energy is -155.465180928479 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5638694338 0.1355219770 -0.5285763790 + 2 C 0.6590522447 0.4051782551 0.6900508386 + 3 C -0.6590460856 -0.4051483572 0.6900590934 + 4 C -1.5638636883 -0.1355162370 -0.5285731607 + 5 H 2.5043923297 0.6678599842 -0.4219391369 + 6 H 1.0934682087 0.4666034254 -1.4485114565 + 7 H 1.7828884759 -0.9243074688 -0.6200823377 + 8 H 0.4247706529 1.4676415322 0.7303439103 + 9 H 1.2088224415 0.1653227045 1.5984787732 + 10 H -1.2088159732 -0.1652747991 1.5984824604 + 11 H -0.4247644787 -1.4676108361 0.7303731471 + 12 H -1.7828827643 0.9243113941 -0.6201000489 + 13 H -2.5043865490 -0.6678521272 -0.4219250430 + 14 H -1.0934627775 -0.4666159177 -1.4485018369 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088586 +H 1 1.088733 2 107.026414 +C 1 1.541577 2 108.948233 3 117.768514 0 +H 4 1.084976 1 111.248090 2 -173.634359 0 +H 4 1.085974 1 110.179360 2 -53.877893 0 +H 4 1.086085 1 110.833808 2 65.823299 0 +C 1 1.547260 2 108.350777 3 -117.563603 0 +H 8 1.088586 1 108.350777 2 56.905254 0 +H 8 1.088733 1 109.133117 2 -59.301762 0 +C 8 1.541577 1 114.104743 2 178.452625 0 +H 11 1.084976 8 111.248090 1 65.148846 0 +H 11 1.085974 8 110.179360 1 -175.094688 0 +H 11 1.086085 8 110.833808 1 -55.393495 0 +$end + +PES scan, value: -60.0000 energy: -155.4651809285 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541577 + C ( 3) 2.592055 1.547260 + C ( 4) 3.139455 2.592055 1.541577 + H ( 5) 1.085974 2.170439 3.520686 4.148191 + H ( 6) 1.084976 2.183103 2.899093 2.875804 1.756434 + H ( 7) 1.086085 2.178759 2.819404 3.439668 1.759212 1.759610 + H ( 8) 2.158001 1.088733 2.164168 2.847745 2.508432 2.489306 + H ( 9) 2.156690 1.088586 2.153972 3.507512 2.452169 3.064021 + H ( 10) 3.507512 2.153972 1.088586 2.156690 4.308611 3.870911 + H ( 11) 2.847745 2.164168 1.088733 2.158001 3.803685 3.285385 + H ( 12) 3.439668 2.819404 2.178759 1.086085 4.299507 3.028062 + H ( 13) 4.148191 3.520686 2.170439 1.085974 5.183820 3.909658 + H ( 14) 2.875804 2.899093 2.183103 1.084976 3.909658 2.377723 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064238 + H ( 9) 2.537491 1.750551 + H ( 10) 3.801112 2.467526 2.440137 + H ( 11) 2.644360 3.055719 2.467526 1.750551 + H ( 12) 4.016481 2.644360 3.801112 2.537491 3.064238 + H ( 13) 4.299507 3.803685 4.308611 2.452169 2.508432 1.759212 + H ( 14) 3.028062 3.285385 3.870911 3.064021 2.489306 1.759610 + H ( 13) + H ( 14) 1.756434 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3423589060 1.82e-01 + 2 -155.4404935646 1.09e-02 + 3 -155.4636768033 2.83e-03 + 4 -155.4651598771 3.45e-04 + 5 -155.4651808702 1.80e-05 + 6 -155.4651809406 2.31e-06 + 7 -155.4651809415 3.86e-07 + 8 -155.4651809415 5.76e-08 + 9 -155.4651809416 7.31e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.21s wall 1.00s + SCF energy in the final basis set = -155.4651809416 + Total energy in the final basis set = -155.4651809416 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0273 -0.9381 -0.8410 -0.7460 + -0.5963 -0.5877 -0.5465 -0.5062 -0.4980 -0.4751 -0.4301 -0.4237 + -0.4181 + -- Virtual -- + 0.6110 0.6211 0.6382 0.6825 0.6847 0.7188 0.7377 0.7542 + 0.7872 0.7888 0.8003 0.8128 0.8248 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179436 + 2 C -0.094563 + 3 C -0.094563 + 4 C -0.179436 + 5 H 0.057558 + 6 H 0.057631 + 7 H 0.055944 + 8 H 0.050790 + 9 H 0.052076 + 10 H 0.052076 + 11 H 0.050790 + 12 H 0.055944 + 13 H 0.057558 + 14 H 0.057631 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0378 + Tot 0.0378 + Quadrupole Moments (Debye-Ang) + XX -27.0088 XY -0.0624 YY -26.5955 + XZ 0.0000 YZ -0.0000 ZZ -26.9063 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3684 XYZ -0.0644 + YYZ -1.4324 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7424 + Hexadecapole Moments (Debye-Ang^3) + XXXX -299.0846 XXXY -16.8856 XXYY -60.1660 + XYYY -21.6610 YYYY -63.8261 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.4780 XYZZ -7.0887 YYZZ -31.4607 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.7412 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004054 0.0007145 -0.0007145 0.0004054 -0.0000066 0.0000060 + 2 0.0006515 -0.0012213 0.0012213 -0.0006516 -0.0000033 -0.0000022 + 3 -0.0004730 0.0004764 0.0004764 -0.0004730 0.0000022 -0.0000056 + 7 8 9 10 11 12 + 1 0.0000034 -0.0000136 -0.0000072 0.0000072 0.0000136 -0.0000034 + 2 0.0000032 -0.0000014 0.0000002 -0.0000002 0.0000014 -0.0000032 + 3 -0.0000101 0.0000052 0.0000049 0.0000049 0.0000052 -0.0000101 + 13 14 + 1 0.0000066 -0.0000060 + 2 0.0000033 0.0000022 + 3 0.0000022 -0.0000056 + Max gradient component = 1.221E-03 + RMS gradient = 3.806E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5638694338 0.1355219770 -0.5285763790 + 2 C 0.6590522447 0.4051782551 0.6900508386 + 3 C -0.6590460856 -0.4051483572 0.6900590934 + 4 C -1.5638636883 -0.1355162370 -0.5285731607 + 5 H 2.5043923297 0.6678599842 -0.4219391369 + 6 H 1.0934682087 0.4666034254 -1.4485114565 + 7 H 1.7828884759 -0.9243074688 -0.6200823377 + 8 H 0.4247706529 1.4676415322 0.7303439103 + 9 H 1.2088224415 0.1653227045 1.5984787732 + 10 H -1.2088159732 -0.1652747991 1.5984824604 + 11 H -0.4247644787 -1.4676108361 0.7303731471 + 12 H -1.7828827643 0.9243113941 -0.6201000489 + 13 H -2.5043865490 -0.6678521272 -0.4219250430 + 14 H -1.0934627775 -0.4666159177 -1.4485018369 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465180942 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -45.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053364 0.067485 0.078176 + 0.078180 0.082848 0.082848 0.083679 0.083679 0.105216 + 0.105219 0.122226 0.133245 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219899 0.219900 0.278854 + 0.283797 0.283797 0.349595 0.349595 0.349766 0.349766 + 0.352690 0.352690 0.352821 0.352821 0.353998 0.353998 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03521668 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03118896 + Step Taken. Stepsize is 0.253354 + + Maximum Tolerance Cnvgd? + Gradient 0.261799 0.000300 NO + Displacement 0.253354 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.863583 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4913044309 0.1737335278 -0.5545267918 + 2 C 0.6836506530 0.3622284062 0.7448754623 + 3 C -0.6836444744 -0.3621974222 0.7448828751 + 4 C -1.4912986953 -0.1737283013 -0.5545228402 + 5 H 2.4523507015 0.6730126813 -0.4740887648 + 6 H 0.9667260953 0.5912637973 -1.4075533541 + 7 H 1.6718435550 -0.8796855694 -0.7476578927 + 8 H 0.5188783134 1.4377336591 0.7832509762 + 9 H 1.2119370703 0.0851723025 1.6554640267 + 10 H -1.2119305817 -0.0851232685 1.6554661272 + 11 H -0.5188721209 -1.4377019138 0.7832796527 + 12 H -1.6718378871 0.8796869676 -0.7476747593 + 13 H -2.4523449390 -0.6730058592 -0.4740745882 + 14 H -0.9667206507 -0.5912754779 -1.4075413055 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.75701438 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541519 + C ( 3) 2.589612 1.547349 + C ( 4) 3.002774 2.589612 1.541519 + H ( 5) 1.085983 2.170429 3.520230 4.034329 + H ( 6) 1.084974 2.183011 2.875029 2.711966 1.756451 + H ( 7) 1.086087 2.178654 2.836159 3.246713 1.759234 1.759643 + H ( 8) 2.081576 1.088731 2.165014 2.902974 2.429818 2.390963 + H ( 9) 2.229338 1.088585 2.150006 3.501222 2.533610 3.114215 + H ( 10) 3.501222 2.150006 1.088585 2.229338 4.305430 3.819180 + H ( 11) 2.902974 2.165014 1.088731 2.081576 3.855419 3.335184 + H ( 12) 3.246713 2.836159 2.178654 1.086087 4.138417 2.735077 + H ( 13) 4.034329 3.520230 2.170429 1.085983 5.086040 3.762952 + H ( 14) 2.711966 2.875029 2.183011 1.084974 3.762952 2.266410 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.007232 + H ( 9) 2.630106 1.752287 + H ( 10) 3.836989 2.464863 2.429843 + H ( 11) 2.730272 3.056968 2.464863 1.752287 + H ( 12) 3.778306 2.730272 3.836989 2.630106 3.007232 + H ( 13) 4.138417 3.855419 4.305430 2.533610 2.429818 1.759234 + H ( 14) 2.735077 3.335184 3.819180 3.114215 2.390963 1.759643 + H ( 13) + H ( 14) 1.756451 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000156 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3472469044 1.82e-01 + 2 -155.4347513669 1.09e-02 + 3 -155.4579534102 2.83e-03 + 4 -155.4594384224 3.40e-04 + 5 -155.4594587851 1.87e-05 + 6 -155.4594588629 2.34e-06 + 7 -155.4594588640 5.09e-07 + 8 -155.4594588641 8.83e-08 + 9 -155.4594588641 9.07e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4594588641 + Total energy in the final basis set = -155.4594588641 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0380 -11.0377 -11.0311 -11.0310 -1.0284 -0.9364 -0.8436 -0.7439 + -0.5962 -0.5886 -0.5476 -0.5074 -0.5018 -0.4695 -0.4329 -0.4195 + -0.4155 + -- Virtual -- + 0.6073 0.6274 0.6355 0.6616 0.6892 0.7294 0.7368 0.7539 + 0.7857 0.7906 0.7992 0.8209 0.8246 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178742 + 2 C -0.095835 + 3 C -0.095835 + 4 C -0.178742 + 5 H 0.057336 + 6 H 0.060237 + 7 H 0.053657 + 8 H 0.049031 + 9 H 0.054316 + 10 H 0.054316 + 11 H 0.049031 + 12 H 0.053657 + 13 H 0.057336 + 14 H 0.060237 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0148 + Tot 0.0148 + Quadrupole Moments (Debye-Ang) + XX -27.1426 XY 0.0674 YY -26.6454 + XZ -0.0000 YZ -0.0000 ZZ -26.7555 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7278 XYZ -0.0731 + YYZ -1.9722 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9072 + Hexadecapole Moments (Debye-Ang^3) + XXXX -281.0863 XXXY -18.6439 XXYY -57.1397 + XYYY -23.1035 YYYY -62.5618 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -69.7733 XYZZ -8.0062 YYZZ -32.5768 + XZZZ 0.0002 YZZZ -0.0003 ZZZZ -125.8597 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0095219 0.0109813 -0.0109813 0.0095219 -0.0001673 0.0004247 + 2 0.0139839 -0.0185940 0.0185942 -0.0139841 0.0001138 -0.0007019 + 3 -0.0066859 0.0105005 0.0105002 -0.0066856 -0.0000734 -0.0023614 + 7 8 9 10 11 12 + 1 -0.0013222 0.0054318 -0.0075505 0.0075505 -0.0054318 0.0013222 + 2 0.0000623 -0.0002239 0.0025250 -0.0025249 0.0002237 -0.0000623 + 3 0.0020843 -0.0100199 0.0065558 0.0065559 -0.0100199 0.0020844 + 13 14 + 1 0.0001673 -0.0004247 + 2 -0.0001138 0.0007019 + 3 -0.0000734 -0.0023614 + Max gradient component = 1.859E-02 + RMS gradient = 7.420E-03 + Gradient time: CPU 1.46 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4913044309 0.1737335278 -0.5545267918 + 2 C 0.6836506530 0.3622284062 0.7448754623 + 3 C -0.6836444744 -0.3621974222 0.7448828751 + 4 C -1.4912986953 -0.1737283013 -0.5545228402 + 5 H 2.4523507015 0.6730126813 -0.4740887648 + 6 H 0.9667260953 0.5912637973 -1.4075533541 + 7 H 1.6718435550 -0.8796855694 -0.7476578927 + 8 H 0.5188783134 1.4377336591 0.7832509762 + 9 H 1.2119370703 0.0851723025 1.6554640267 + 10 H -1.2119305817 -0.0851232685 1.6554661272 + 11 H -0.5188721209 -1.4377019138 0.7832796527 + 12 H -1.6718378871 0.8796869676 -0.7476747593 + 13 H -2.4523449390 -0.6730058592 -0.4740745882 + 14 H -0.9667206507 -0.5912754779 -1.4075413055 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459458864 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.484 -45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 32 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.927495 0.045023 0.060226 0.067485 0.078180 0.078481 + 0.082848 0.082917 0.083679 0.084053 0.105217 0.105219 + 0.133245 0.146273 0.160000 0.173859 0.219900 0.233609 + 0.279970 0.283797 0.284477 0.349595 0.349685 0.349766 + 0.350402 0.352690 0.352781 0.352821 0.352827 0.353998 + 0.354627 1.089415 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00066615 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00417198 + Step Taken. Stepsize is 0.167890 + + Maximum Tolerance Cnvgd? + Gradient 0.029863 0.000300 NO + Displacement 0.130004 0.001200 NO + Energy change 0.005722 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.226247 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5136444132 0.1757391990 -0.5538512067 + 2 C 0.6897502886 0.3543472075 0.7385042935 + 3 C -0.6897441120 -0.3543163498 0.7385115525 + 4 C -1.5136386779 -0.1757339583 -0.5538472072 + 5 H 2.4734986831 0.6745336064 -0.4565601368 + 6 H 0.9921385640 0.6123215016 -1.3974732956 + 7 H 1.7010075026 -0.8720908459 -0.7727285869 + 8 H 0.5113488189 1.4272026533 0.8124255096 + 9 H 1.2406558449 0.0623954110 1.6294471522 + 10 H -1.2406493650 -0.0623468930 1.6294488115 + 11 H -0.5113426170 -1.4271703298 0.8124539743 + 12 H -1.7010018430 0.8720917483 -0.7727452935 + 13 H -2.4734929137 -0.6745264376 -0.4565459235 + 14 H -0.9921331161 -0.6123329833 -1.3974608198 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.30481957 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543012 + C ( 3) 2.608847 1.550874 + C ( 4) 3.047618 2.608847 1.543012 + H ( 5) 1.086085 2.170819 3.534520 4.077951 + H ( 6) 1.083638 2.172646 2.885403 2.758923 1.756023 + H ( 7) 1.086720 2.193312 2.875349 3.296479 1.757485 1.759625 + H ( 8) 2.106530 1.090096 2.149860 2.921760 2.454968 2.403922 + H ( 9) 2.203216 1.087434 2.166532 3.522729 2.499208 3.086491 + H ( 10) 3.522729 2.166532 1.087434 2.203216 4.323115 3.821358 + H ( 11) 2.921760 2.149860 1.090096 2.106530 3.864820 3.362107 + H ( 12) 3.296479 2.875349 2.193312 1.086720 4.191116 2.776827 + H ( 13) 4.077951 3.534520 2.170819 1.086085 5.127640 3.814698 + H ( 14) 2.758923 2.885403 2.172646 1.083638 3.814698 2.331762 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.035581 + H ( 9) 2.618327 1.749889 + H ( 10) 3.883231 2.440447 2.484439 + H ( 11) 2.777663 3.032053 2.440447 1.749889 + H ( 12) 3.823067 2.777663 3.883231 2.618327 3.035581 + H ( 13) 4.191116 3.864820 4.323115 2.499208 2.454968 1.757485 + H ( 14) 2.776827 3.362107 3.821358 3.086491 2.403922 1.759625 + H ( 13) + H ( 14) 1.756023 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000154 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3363857417 1.82e-01 + 2 -155.4370291091 1.09e-02 + 3 -155.4603200886 2.83e-03 + 4 -155.4618115764 3.44e-04 + 5 -155.4618325113 1.85e-05 + 6 -155.4618325860 2.33e-06 + 7 -155.4618325870 4.43e-07 + 8 -155.4618325871 7.19e-08 + 9 -155.4618325871 8.46e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 1.00s + SCF energy in the final basis set = -155.4618325871 + Total energy in the final basis set = -155.4618325871 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0384 -11.0381 -11.0316 -11.0316 -1.0266 -0.9373 -0.8435 -0.7438 + -0.5970 -0.5880 -0.5456 -0.5036 -0.5025 -0.4736 -0.4298 -0.4226 + -0.4165 + -- Virtual -- + 0.6042 0.6280 0.6350 0.6731 0.6841 0.7212 0.7366 0.7565 + 0.7847 0.7885 0.8024 0.8182 0.8223 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179182 + 2 C -0.095319 + 3 C -0.095319 + 4 C -0.179182 + 5 H 0.057908 + 6 H 0.059638 + 7 H 0.054558 + 8 H 0.048468 + 9 H 0.053929 + 10 H 0.053929 + 11 H 0.048468 + 12 H 0.054558 + 13 H 0.057908 + 14 H 0.059638 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0144 + Tot 0.0144 + Quadrupole Moments (Debye-Ang) + XX -26.9958 XY -0.0057 YY -26.6506 + XZ 0.0000 YZ -0.0000 ZZ -26.8464 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6463 XYZ -0.0205 + YYZ -1.8955 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9106 + Hexadecapole Moments (Debye-Ang^3) + XXXX -287.4367 XXXY -18.8949 XXYY -58.2511 + XYYY -23.3422 YYYY -62.2047 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.7365 XYZZ -8.1761 YYZZ -32.1427 + XZZZ 0.0002 YZZZ -0.0003 ZZZZ -125.6705 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0040625 0.0117974 -0.0117974 0.0040625 0.0002057 -0.0000960 + 2 0.0093303 -0.0202468 0.0202470 -0.0093304 -0.0001778 -0.0004434 + 3 -0.0047720 0.0078495 0.0078492 -0.0047718 -0.0004018 0.0005107 + 7 8 9 10 11 12 + 1 0.0003781 0.0002531 -0.0031668 0.0031668 -0.0002531 -0.0003781 + 2 -0.0000872 0.0003080 0.0032992 -0.0032992 -0.0003082 0.0000872 + 3 -0.0000573 -0.0060854 0.0029562 0.0029562 -0.0060854 -0.0000573 + 13 14 + 1 -0.0002057 0.0000960 + 2 0.0001778 0.0004434 + 3 -0.0004018 0.0005107 + Max gradient component = 2.025E-02 + RMS gradient = 6.190E-03 + Gradient time: CPU 1.23 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5136444132 0.1757391990 -0.5538512067 + 2 C 0.6897502886 0.3543472075 0.7385042935 + 3 C -0.6897441120 -0.3543163498 0.7385115525 + 4 C -1.5136386779 -0.1757339583 -0.5538472072 + 5 H 2.4734986831 0.6745336064 -0.4565601368 + 6 H 0.9921385640 0.6123215016 -1.3974732956 + 7 H 1.7010075026 -0.8720908459 -0.7727285869 + 8 H 0.5113488189 1.4272026533 0.8124255096 + 9 H 1.2406558449 0.0623954110 1.6294471522 + 10 H -1.2406493650 -0.0623468930 1.6294488115 + 11 H -0.5113426170 -1.4271703298 0.8124539743 + 12 H -1.7010018430 0.8720917483 -0.7727452935 + 13 H -2.4734929137 -0.6745264376 -0.4565459235 + 14 H -0.9921331161 -0.6123329833 -1.3974608198 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461832587 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.002 -45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.913627 0.034773 0.045055 0.067485 0.078180 0.078305 + 0.082848 0.082861 0.083679 0.084212 0.105147 0.105219 + 0.133245 0.134083 0.159811 0.160000 0.179595 0.219900 + 0.253120 0.281371 0.283797 0.305573 0.349595 0.349648 + 0.349766 0.350730 0.352690 0.352807 0.352821 0.352901 + 0.353998 0.363203 1.115734 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000034 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00236547 + Step Taken. Stepsize is 0.248179 + + Maximum Tolerance Cnvgd? + Gradient 0.007337 0.000300 NO + Displacement 0.170219 0.001200 NO + Energy change -0.002374 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.213979 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5096528824 0.1840735372 -0.5573101785 + 2 C 0.6864174521 0.3576578500 0.7326224069 + 3 C -0.6864112779 -0.3576271086 0.7326297303 + 4 C -1.5096471482 -0.1840683647 -0.5573060147 + 5 H 2.4733569670 0.6717291870 -0.4444170649 + 6 H 1.0001809369 0.6388268148 -1.4001615960 + 7 H 1.6840313695 -0.8633360129 -0.7869947887 + 8 H 0.5075938502 1.4258207009 0.8603013739 + 9 H 1.2637594050 0.0344762405 1.5957234290 + 10 H -1.2637529365 -0.0344283905 1.5957245428 + 11 H -0.5075876331 -1.4257874288 0.8603298088 + 12 H -1.6840257137 0.8633366322 -0.7870113273 + 13 H -2.4733511936 -0.6717217777 -0.4444029068 + 14 H -1.0001754895 -0.6388383498 -1.4001485913 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.41489074 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540057 + C ( 3) 2.603859 1.547996 + C ( 4) 3.041661 2.603859 1.540057 + H ( 5) 1.085946 2.162687 3.525500 4.075470 + H ( 6) 1.084786 2.173999 2.895913 2.772508 1.756354 + H ( 7) 1.086384 2.189816 2.860769 3.273186 1.759778 1.760715 + H ( 8) 2.134404 1.090528 2.150031 2.944591 2.476927 2.443705 + H ( 9) 2.172187 1.087526 2.168373 3.517823 2.455889 3.067579 + H ( 10) 3.517823 2.168373 1.087526 2.172187 4.315881 3.814971 + H ( 11) 2.944591 2.150031 1.090528 2.134404 3.871430 3.412597 + H ( 12) 3.273186 2.860769 2.189816 1.086384 4.175873 2.762485 + H ( 13) 4.075470 3.525500 2.162687 1.085946 5.125893 3.833593 + H ( 14) 2.772508 2.895913 2.173999 1.084786 3.833593 2.373574 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055786 + H ( 9) 2.580706 1.745987 + H ( 10) 3.879932 2.410569 2.528451 + H ( 11) 2.798790 3.026923 2.410569 1.745987 + H ( 12) 3.784866 2.798790 3.879932 2.580706 3.055786 + H ( 13) 4.175873 3.871430 4.315881 2.455889 2.476927 1.759778 + H ( 14) 2.762485 3.412597 3.814971 3.067579 2.443705 1.760715 + H ( 13) + H ( 14) 1.756354 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000153 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3452634089 1.82e-01 + 2 -155.4386054946 1.09e-02 + 3 -155.4618594005 2.83e-03 + 4 -155.4633447137 3.50e-04 + 5 -155.4633663423 1.82e-05 + 6 -155.4633664142 2.25e-06 + 7 -155.4633664152 3.99e-07 + 8 -155.4633664152 6.02e-08 + 9 -155.4633664152 7.56e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4633664152 + Total energy in the final basis set = -155.4633664152 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0315 -11.0315 -1.0273 -0.9380 -0.8432 -0.7433 + -0.5990 -0.5877 -0.5448 -0.5037 -0.5007 -0.4761 -0.4267 -0.4253 + -0.4176 + -- Virtual -- + 0.6074 0.6240 0.6375 0.6800 0.6819 0.7223 0.7356 0.7548 + 0.7851 0.7886 0.8065 0.8098 0.8296 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179152 + 2 C -0.095116 + 3 C -0.095116 + 4 C -0.179152 + 5 H 0.057812 + 6 H 0.058794 + 7 H 0.055541 + 8 H 0.049039 + 9 H 0.053080 + 10 H 0.053080 + 11 H 0.049039 + 12 H 0.055541 + 13 H 0.057812 + 14 H 0.058794 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0239 + Tot 0.0239 + Quadrupole Moments (Debye-Ang) + XX -26.9545 XY -0.0617 YY -26.6089 + XZ 0.0000 YZ -0.0000 ZZ -26.9284 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4656 XYZ 0.0056 + YYZ -1.7048 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9092 + Hexadecapole Moments (Debye-Ang^3) + XXXX -286.3829 XXXY -19.5109 XXYY -58.2384 + XYYY -23.8128 YYYY -62.5247 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.6110 XYZZ -8.4001 YYZZ -31.8587 + XZZZ 0.0003 YZZZ -0.0003 ZZZZ -126.0554 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0021107 0.0070282 -0.0070282 0.0021107 -0.0002866 -0.0006257 + 2 0.0031273 -0.0150521 0.0150521 -0.0031273 0.0003442 0.0002387 + 3 -0.0009439 0.0016768 0.0016765 -0.0009439 0.0004066 0.0002553 + 7 8 9 10 11 12 + 1 0.0003848 -0.0013575 -0.0000157 0.0000157 0.0013575 -0.0003848 + 2 0.0000120 0.0007392 0.0026825 -0.0026825 -0.0007392 -0.0000120 + 3 -0.0005889 -0.0012758 0.0004701 0.0004701 -0.0012758 -0.0005889 + 13 14 + 1 0.0002866 0.0006257 + 2 -0.0003442 -0.0002387 + 3 0.0004066 0.0002553 + Max gradient component = 1.505E-02 + RMS gradient = 3.822E-03 + Gradient time: CPU 1.74 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5096528824 0.1840735372 -0.5573101785 + 2 C 0.6864174521 0.3576578500 0.7326224069 + 3 C -0.6864112779 -0.3576271086 0.7326297303 + 4 C -1.5096471482 -0.1840683647 -0.5573060147 + 5 H 2.4733569670 0.6717291870 -0.4444170649 + 6 H 1.0001809369 0.6388268148 -1.4001615960 + 7 H 1.6840313695 -0.8633360129 -0.7869947887 + 8 H 0.5075938502 1.4258207009 0.8603013739 + 9 H 1.2637594050 0.0344762405 1.5957234290 + 10 H -1.2637529365 -0.0344283905 1.5957245428 + 11 H -0.5075876331 -1.4257874288 0.8603298088 + 12 H -1.6840257137 0.8633366322 -0.7870113273 + 13 H -2.4733511936 -0.6717217777 -0.4444029068 + 14 H -1.0001754895 -0.6388383498 -1.4001485913 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463366415 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.001 -45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.880664 0.021076 0.045000 0.045059 0.067485 0.078180 + 0.078653 0.082848 0.082984 0.083679 0.084419 0.105219 + 0.105256 0.133245 0.143049 0.159990 0.160000 0.163132 + 0.190739 0.260829 0.281976 0.283797 0.306636 0.349595 + 0.349766 0.349805 0.352066 0.352690 0.352821 0.352837 + 0.353470 0.353998 0.362798 1.173256 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001083 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00076151 + Step Taken. Stepsize is 0.172132 + + Maximum Tolerance Cnvgd? + Gradient 0.005277 0.000300 NO + Displacement 0.096594 0.001200 NO + Energy change -0.001534 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.161516 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5116636988 0.1982035043 -0.5604017487 + 2 C 0.6845855313 0.3642243241 0.7312472608 + 3 C -0.6845793575 -0.3641936101 0.7312547137 + 4 C -1.5116579656 -0.1981983934 -0.5603973045 + 5 H 2.4833710741 0.6687773848 -0.4425886526 + 6 H 1.0160162417 0.6654645249 -1.4040104949 + 7 H 1.6703542548 -0.8503808758 -0.7947016518 + 8 H 0.5141229536 1.4280585427 0.8913344594 + 9 H 1.2681509251 0.0104829766 1.5788840533 + 10 H -1.2681444621 -0.0104354606 1.5788846932 + 11 H -0.5141167254 -1.4280246553 0.8913629416 + 12 H -1.6703486017 0.8503813423 -0.7947179386 + 13 H -2.4833653002 -0.6687699390 -0.4425745497 + 14 H -1.0160107963 -0.6654761360 -1.4039969576 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.22208830 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542718 + C ( 3) 2.609243 1.550872 + C ( 4) 3.049198 2.609243 1.542718 + H ( 5) 1.086064 2.169395 3.532824 4.089717 + H ( 6) 1.084285 2.181724 2.917461 2.801202 1.754273 + H ( 7) 1.086098 2.185298 2.847917 3.256600 1.758642 1.759887 + H ( 8) 2.148294 1.089233 2.162101 2.975907 2.496757 2.470234 + H ( 9) 2.161268 1.088196 2.161484 3.513888 2.448768 3.064349 + H ( 10) 3.513888 2.161484 1.088196 2.161268 4.315270 3.817315 + H ( 11) 2.975907 2.162101 1.089233 2.148294 3.893705 3.463054 + H ( 12) 3.256600 2.847917 2.185298 1.086098 4.172573 2.760795 + H ( 13) 4.089717 3.532824 2.169395 1.086064 5.143686 3.866550 + H ( 14) 2.801202 2.917461 2.181724 1.084285 3.866550 2.429102 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061188 + H ( 9) 2.556709 1.746655 + H ( 10) 3.869651 2.391332 2.536382 + H ( 11) 2.819291 3.035538 2.391332 1.746655 + H ( 12) 3.748718 2.819291 3.869651 2.556709 3.061188 + H ( 13) 4.172573 3.893705 4.315270 2.448768 2.496757 1.758642 + H ( 14) 2.760795 3.463054 3.817315 3.064349 2.470234 1.759887 + H ( 13) + H ( 14) 1.754273 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000152 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3353625930 1.82e-01 + 2 -155.4390238694 1.09e-02 + 3 -155.4622679566 2.83e-03 + 4 -155.4637569395 3.50e-04 + 5 -155.4637786076 1.84e-05 + 6 -155.4637786805 2.39e-06 + 7 -155.4637786816 4.06e-07 + 8 -155.4637786816 6.06e-08 + 9 -155.4637786816 7.63e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 1.00s + SCF energy in the final basis set = -155.4637786816 + Total energy in the final basis set = -155.4637786816 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0384 -11.0313 -11.0313 -1.0261 -0.9376 -0.8433 -0.7435 + -0.5999 -0.5854 -0.5445 -0.5038 -0.4997 -0.4772 -0.4257 -0.4249 + -0.4189 + -- Virtual -- + 0.6105 0.6211 0.6333 0.6814 0.6835 0.7226 0.7358 0.7515 + 0.7837 0.7881 0.8031 0.8074 0.8350 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179349 + 2 C -0.095011 + 3 C -0.095011 + 4 C -0.179349 + 5 H 0.057607 + 6 H 0.058392 + 7 H 0.055742 + 8 H 0.050041 + 9 H 0.052577 + 10 H 0.052577 + 11 H 0.050041 + 12 H 0.055742 + 13 H 0.057607 + 14 H 0.058392 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0345 + Tot 0.0345 + Quadrupole Moments (Debye-Ang) + XX -26.9440 XY -0.0743 YY -26.5784 + XZ 0.0000 YZ -0.0000 ZZ -26.9456 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4679 XYZ -0.0211 + YYZ -1.5831 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9087 + Hexadecapole Moments (Debye-Ang^3) + XXXX -286.7867 XXXY -20.5446 XXYY -58.5730 + XYYY -24.7475 YYYY -63.1797 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.8382 XYZZ -8.7386 YYZZ -31.8196 + XZZZ 0.0003 YZZZ -0.0003 ZZZZ -126.6442 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007019 0.0028665 -0.0028665 0.0007019 0.0000119 0.0004369 + 2 0.0022947 -0.0065034 0.0065034 -0.0022948 0.0001568 0.0000219 + 3 -0.0015151 0.0015932 0.0015930 -0.0015151 -0.0003829 0.0004300 + 7 8 9 10 11 12 + 1 0.0001950 -0.0001958 0.0004688 -0.0004688 0.0001958 -0.0001950 + 2 0.0001236 0.0001119 0.0008444 -0.0008444 -0.0001119 -0.0001236 + 3 -0.0001612 0.0001886 -0.0001524 -0.0001524 0.0001886 -0.0001612 + 13 14 + 1 -0.0000119 -0.0004369 + 2 -0.0001568 -0.0000218 + 3 -0.0003829 0.0004300 + Max gradient component = 6.503E-03 + RMS gradient = 1.729E-03 + Gradient time: CPU 1.36 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5116636988 0.1982035043 -0.5604017487 + 2 C 0.6845855313 0.3642243241 0.7312472608 + 3 C -0.6845793575 -0.3641936101 0.7312547137 + 4 C -1.5116579656 -0.1981983934 -0.5603973045 + 5 H 2.4833710741 0.6687773848 -0.4425886526 + 6 H 1.0160162417 0.6654645249 -1.4040104949 + 7 H 1.6703542548 -0.8503808758 -0.7947016518 + 8 H 0.5141229536 1.4280585427 0.8913344594 + 9 H 1.2681509251 0.0104829766 1.5788840533 + 10 H -1.2681444621 -0.0104354606 1.5788846932 + 11 H -0.5141167254 -1.4280246553 0.8913629416 + 12 H -1.6703486017 0.8503813423 -0.7947179386 + 13 H -2.4833653002 -0.6687699390 -0.4425745497 + 14 H -1.0160107963 -0.6654761360 -1.4039969576 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463778682 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.000 -45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.860613 0.018803 0.045060 0.067485 0.078180 0.078720 + 0.082848 0.082941 0.083679 0.084117 0.105219 0.105609 + 0.133245 0.141708 0.160000 0.160000 0.160071 0.164468 + 0.193418 0.219900 0.253038 0.281494 0.283797 0.320888 + 0.349595 0.349766 0.349803 0.351412 0.352690 0.352821 + 0.352835 0.353998 0.354061 0.365691 1.202896 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000517 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00008101 + Step Taken. Stepsize is 0.038169 + + Maximum Tolerance Cnvgd? + Gradient 0.003713 0.000300 NO + Displacement 0.016283 0.001200 NO + Energy change -0.000412 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.062329 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5029633081 0.1992983325 -0.5615524053 + 2 C 0.6821912170 0.3665674280 0.7320336219 + 3 C -0.6821850430 -0.3665366984 0.7320411204 + 4 C -1.5029575752 -0.1992932445 -0.5615479423 + 5 H 2.4766770967 0.6660280697 -0.4453251662 + 6 H 1.0042629617 0.6673605087 -1.4037281360 + 7 H 1.6566510071 -0.8503371086 -0.7951347396 + 8 H 0.5118797653 1.4294042699 0.8967884656 + 9 H 1.2663126503 0.0060767781 1.5766815972 + 10 H -1.2663061883 -0.0060293059 1.5766821489 + 11 H -0.5118735352 -1.4293702743 0.8968169736 + 12 H -1.6566453541 0.8503375663 -0.7951510300 + 13 H -2.4766713241 -0.6660206781 -0.4453111197 + 14 H -1.0042575156 -0.6673721140 -1.4037145648 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.42400917 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541107 + C ( 3) 2.601620 1.548859 + C ( 4) 3.032233 2.601620 1.541107 + H ( 5) 1.086031 2.167033 3.525733 4.074283 + H ( 6) 1.084917 2.180753 2.911110 2.783255 1.756856 + H ( 7) 1.086239 2.182355 2.834869 3.234432 1.759026 1.760512 + H ( 8) 2.149922 1.088932 2.162946 2.973041 2.498888 2.472959 + H ( 9) 2.159950 1.088385 2.156131 3.504720 2.447249 3.064116 + H ( 10) 3.504720 2.156131 1.088385 2.159950 4.306983 3.806808 + H ( 11) 2.973041 2.162946 1.088932 2.149922 3.888891 3.462291 + H ( 12) 3.234432 2.834869 2.182355 1.086239 4.152193 2.735741 + H ( 13) 4.074283 3.525733 2.167033 1.086031 5.129329 3.848814 + H ( 14) 2.783255 2.911110 2.180753 1.084917 3.848814 2.411569 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061099 + H ( 9) 2.551729 1.748509 + H ( 10) 3.857726 2.384255 2.532648 + H ( 11) 2.810779 3.036554 2.384255 1.748509 + H ( 12) 3.724275 2.810779 3.857726 2.551729 3.061099 + H ( 13) 4.152193 3.888891 4.306983 2.447249 2.498888 1.759026 + H ( 14) 2.735741 3.462291 3.806808 3.064116 2.472959 1.760512 + H ( 13) + H ( 14) 1.756856 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000153 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3419996550 1.82e-01 + 2 -155.4391112738 1.09e-02 + 3 -155.4623027085 2.83e-03 + 4 -155.4637866383 3.48e-04 + 5 -155.4638080366 1.82e-05 + 6 -155.4638081082 2.26e-06 + 7 -155.4638081091 4.00e-07 + 8 -155.4638081092 6.07e-08 + 9 -155.4638081092 7.63e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.06s wall 0.00s + SCF energy in the final basis set = -155.4638081092 + Total energy in the final basis set = -155.4638081092 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0382 -11.0312 -11.0311 -1.0271 -0.9374 -0.8434 -0.7430 + -0.6006 -0.5859 -0.5445 -0.5034 -0.5002 -0.4773 -0.4258 -0.4247 + -0.4187 + -- Virtual -- + 0.6126 0.6224 0.6326 0.6815 0.6831 0.7244 0.7348 0.7512 + 0.7831 0.7890 0.8034 0.8069 0.8371 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179155 + 2 C -0.095074 + 3 C -0.095074 + 4 C -0.179155 + 5 H 0.057490 + 6 H 0.058346 + 7 H 0.055695 + 8 H 0.050296 + 9 H 0.052402 + 10 H 0.052402 + 11 H 0.050296 + 12 H 0.055695 + 13 H 0.057490 + 14 H 0.058346 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0361 + Tot 0.0361 + Quadrupole Moments (Debye-Ang) + XX -26.9713 XY -0.0878 YY -26.5681 + XZ 0.0000 YZ -0.0000 ZZ -26.9561 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4509 XYZ -0.0259 + YYZ -1.5583 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9077 + Hexadecapole Moments (Debye-Ang^3) + XXXX -284.1487 XXXY -20.5506 XXYY -58.1938 + XYYY -24.7068 YYYY -63.2953 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.4865 XYZZ -8.7534 YYZZ -31.8501 + XZZZ 0.0003 YZZZ -0.0003 ZZZZ -126.9022 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014132 0.0017781 -0.0017781 0.0014132 -0.0000321 -0.0002430 + 2 0.0019389 -0.0044035 0.0044035 -0.0019389 0.0000604 0.0000955 + 3 -0.0008364 0.0005364 0.0005363 -0.0008363 0.0001626 -0.0000361 + 7 8 9 10 11 12 + 1 0.0000821 -0.0000786 0.0000654 -0.0000654 0.0000786 -0.0000821 + 2 -0.0000786 0.0000429 -0.0000336 0.0000336 -0.0000429 0.0000786 + 3 -0.0000689 0.0002810 -0.0000387 -0.0000387 0.0002810 -0.0000689 + 13 14 + 1 0.0000321 0.0002430 + 2 -0.0000604 -0.0000955 + 3 0.0001626 -0.0000361 + Max gradient component = 4.404E-03 + RMS gradient = 1.185E-03 + Gradient time: CPU 1.52 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5029633081 0.1992983325 -0.5615524053 + 2 C 0.6821912170 0.3665674280 0.7320336219 + 3 C -0.6821850430 -0.3665366984 0.7320411204 + 4 C -1.5029575752 -0.1992932445 -0.5615479423 + 5 H 2.4766770967 0.6660280697 -0.4453251662 + 6 H 1.0042629617 0.6673605087 -1.4037281360 + 7 H 1.6566510071 -0.8503371086 -0.7951347396 + 8 H 0.5118797653 1.4294042699 0.8967884656 + 9 H 1.2663126503 0.0060767781 1.5766815972 + 10 H -1.2663061883 -0.0060293059 1.5766821489 + 11 H -0.5118735352 -1.4293702743 0.8968169736 + 12 H -1.6566453541 0.8503375663 -0.7951510300 + 13 H -2.4766713241 -0.6660206781 -0.4453111197 + 14 H -1.0042575156 -0.6673721140 -1.4037145648 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463808109 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.000 -45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.020432 0.045073 0.075939 0.082433 0.083634 0.105834 + 0.139854 0.160042 0.164823 0.194940 0.246738 0.282883 + 0.343921 0.349735 0.351066 0.352851 0.354098 0.428820 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000820 + Step Taken. Stepsize is 0.008375 + + Maximum Tolerance Cnvgd? + Gradient 0.000946 0.000300 NO + Displacement 0.004521 0.001200 NO + Energy change -0.000029 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014896 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5049736861 0.1999577595 -0.5612960973 + 2 C 0.6828686856 0.3666285752 0.7320043640 + 3 C -0.6828625116 -0.3665978461 0.7320118639 + 4 C -1.5049679532 -0.1999526663 -0.5612916207 + 5 H 2.4787804782 0.6663898660 -0.4448963340 + 6 H 1.0076266171 0.6675166942 -1.4043573798 + 7 H 1.6585491838 -0.8497186719 -0.7942666794 + 8 H 0.5127997749 1.4296763054 0.8950929801 + 9 H 1.2660504153 0.0066647773 1.5774823555 + 10 H -1.2660439529 -0.0066172891 1.5774829187 + 11 H -0.5127935452 -1.4296423439 0.8951214940 + 12 H -1.6585435306 0.8497191468 -0.7942829574 + 13 H -2.4787747053 -0.6663824657 -0.4448822800 + 14 H -1.0076211716 -0.6675283118 -1.4043438041 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.36623221 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541513 + C ( 3) 2.603893 1.550111 + C ( 4) 3.036392 2.603893 1.541513 + H ( 5) 1.086005 2.168006 3.528195 4.078523 + H ( 6) 1.084766 2.181752 2.913970 2.788619 1.756377 + H ( 7) 1.086131 2.181962 2.836396 3.237949 1.758813 1.760089 + H ( 8) 2.148880 1.088849 2.163979 2.974581 2.498651 2.472491 + H ( 9) 2.160745 1.088351 2.156944 3.506506 2.448666 3.065106 + H ( 10) 3.506506 2.156944 1.088351 2.160745 4.308905 3.809909 + H ( 11) 2.974581 2.163979 1.088849 2.148880 3.890824 3.463720 + H ( 12) 3.237949 2.836396 2.181962 1.086131 4.156096 2.741141 + H ( 13) 4.078523 3.528195 2.168006 1.086005 5.133579 3.854202 + H ( 14) 2.788619 2.913970 2.181752 1.084766 3.854202 2.417347 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059791 + H ( 9) 2.551988 1.748715 + H ( 10) 3.858661 2.385976 2.532129 + H ( 11) 2.811596 3.037687 2.385976 1.748715 + H ( 12) 3.727089 2.811596 3.858661 2.551988 3.059791 + H ( 13) 4.156096 3.890824 4.308905 2.448666 2.498651 1.758813 + H ( 14) 2.741141 3.463720 3.809909 3.065106 2.472491 1.760089 + H ( 13) + H ( 14) 1.756377 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000153 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3397269661 1.82e-01 + 2 -155.4391076808 1.09e-02 + 3 -155.4623055513 2.83e-03 + 4 -155.4637907380 3.48e-04 + 5 -155.4638120888 1.82e-05 + 6 -155.4638121608 2.28e-06 + 7 -155.4638121617 4.04e-07 + 8 -155.4638121618 6.13e-08 + 9 -155.4638121618 7.68e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4638121618 + Total energy in the final basis set = -155.4638121618 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0268 -0.9375 -0.8433 -0.7432 + -0.6005 -0.5857 -0.5446 -0.5036 -0.5002 -0.4771 -0.4258 -0.4249 + -0.4187 + -- Virtual -- + 0.6122 0.6224 0.6322 0.6812 0.6835 0.7243 0.7352 0.7511 + 0.7831 0.7888 0.8031 0.8067 0.8368 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179245 + 2 C -0.095046 + 3 C -0.095046 + 4 C -0.179245 + 5 H 0.057524 + 6 H 0.058370 + 7 H 0.055670 + 8 H 0.050271 + 9 H 0.052457 + 10 H 0.052457 + 11 H 0.050271 + 12 H 0.055670 + 13 H 0.057524 + 14 H 0.058370 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0361 + Tot 0.0361 + Quadrupole Moments (Debye-Ang) + XX -26.9671 XY -0.0826 YY -26.5704 + XZ 0.0000 YZ -0.0000 ZZ -26.9520 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4567 XYZ -0.0306 + YYZ -1.5640 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9143 + Hexadecapole Moments (Debye-Ang^3) + XXXX -284.7444 XXXY -20.6084 XXYY -58.2997 + XYYY -24.7800 YYYY -63.3208 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.5747 XYZZ -8.7703 YYZZ -31.8592 + XZZZ 0.0003 YZZZ -0.0003 ZZZZ -126.8481 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0012715 0.0024100 -0.0024100 0.0012715 -0.0000202 -0.0000108 + 2 0.0023839 -0.0043799 0.0043799 -0.0023839 0.0000286 0.0000005 + 3 -0.0010883 0.0010437 0.0010436 -0.0010882 0.0000038 -0.0000219 + 7 8 9 10 11 12 + 1 -0.0000025 0.0000539 0.0000100 -0.0000100 -0.0000539 0.0000025 + 2 0.0000173 -0.0000029 -0.0000057 0.0000057 0.0000029 -0.0000173 + 3 0.0000337 0.0000382 -0.0000092 -0.0000092 0.0000382 0.0000337 + 13 14 + 1 0.0000202 0.0000108 + 2 -0.0000286 -0.0000005 + 3 0.0000039 -0.0000219 + Max gradient component = 4.380E-03 + RMS gradient = 1.283E-03 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5049736861 0.1999577595 -0.5612960973 + 2 C 0.6828686856 0.3666285752 0.7320043640 + 3 C -0.6828625116 -0.3665978461 0.7320118639 + 4 C -1.5049679532 -0.1999526663 -0.5612916207 + 5 H 2.4787804782 0.6663898660 -0.4448963340 + 6 H 1.0076266171 0.6675166942 -1.4043573798 + 7 H 1.6585491838 -0.8497186719 -0.7942666794 + 8 H 0.5127997749 1.4296763054 0.8950929801 + 9 H 1.2660504153 0.0066647773 1.5774823555 + 10 H -1.2660439529 -0.0066172891 1.5774829187 + 11 H -0.5127935452 -1.4296423439 0.8951214940 + 12 H -1.6585435306 0.8497191468 -0.7942829574 + 13 H -2.4787747053 -0.6663824657 -0.4448822800 + 14 H -1.0076211716 -0.6675283118 -1.4043438041 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463812162 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.000 -45.000 + Hessian updated using BFGS update + + 19 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019560 0.044041 0.074649 0.082419 0.083682 0.106133 + 0.139868 0.160000 0.160001 0.163974 0.202231 0.246273 + 0.287159 0.346443 0.350114 0.350967 0.352872 0.356135 + 0.443177 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000026 + Step Taken. Stepsize is 0.002143 + + Maximum Tolerance Cnvgd? + Gradient 0.000127 0.000300 YES + Displacement 0.001577 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002458 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5047881510 0.1998477504 -0.5613052178 + 2 C 0.6827864151 0.3666321267 0.7322033822 + 3 C -0.6827802411 -0.3666013937 0.7322108822 + 4 C -1.5047824182 -0.1998426573 -0.5613007433 + 5 H 2.4786946753 0.6661656798 -0.4452151237 + 6 H 1.0073108952 0.6673845135 -1.4042479361 + 7 H 1.6583419910 -0.8498299554 -0.7944322881 + 8 H 0.5124140705 1.4296953719 0.8949300649 + 9 H 1.2658978992 0.0069137771 1.5778303309 + 10 H -1.2658914367 -0.0068662820 1.5778308990 + 11 H -0.5124078409 -1.4296614135 0.8949585789 + 12 H -1.6583363376 0.8498304270 -0.7944485683 + 13 H -2.4786889024 -0.6661582861 -0.4452010740 + 14 H -1.0073054498 -0.6673961290 -1.4042343632 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.36769312 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541645 + C ( 3) 2.603748 1.549969 + C ( 4) 3.035995 2.603748 1.541645 + H ( 5) 1.086013 2.168253 3.528153 4.078178 + H ( 6) 1.084724 2.181787 2.913759 2.788056 1.756336 + H ( 7) 1.086163 2.182225 2.836371 3.237621 1.758742 1.760016 + H ( 8) 2.148942 1.088857 2.163712 2.974069 2.499045 2.472299 + H ( 9) 2.161063 1.088348 2.156834 3.506465 2.449123 3.065270 + H ( 10) 3.506465 2.156834 1.088348 2.161063 4.309015 3.809837 + H ( 11) 2.974069 2.163712 1.088857 2.148942 3.890405 3.463163 + H ( 12) 3.237621 2.836371 2.182225 1.086163 4.155806 2.740587 + H ( 13) 4.078178 3.528153 2.168253 1.086013 5.133297 3.853609 + H ( 14) 2.788056 2.913759 2.181787 1.084724 3.853609 2.416675 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059956 + H ( 9) 2.552578 1.748828 + H ( 10) 3.858674 2.385882 2.531827 + H ( 11) 2.811121 3.037463 2.385882 1.748828 + H ( 12) 3.726822 2.811121 3.858674 2.552578 3.059956 + H ( 13) 4.155806 3.890405 4.309015 2.449123 2.499045 1.758742 + H ( 14) 2.740587 3.463163 3.809837 3.065270 2.472299 1.760016 + H ( 13) + H ( 14) 1.756336 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000153 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3395583913 1.82e-01 + 2 -155.4391071430 1.09e-02 + 3 -155.4623056179 2.83e-03 + 4 -155.4637908712 3.48e-04 + 5 -155.4638122256 1.82e-05 + 6 -155.4638122976 2.28e-06 + 7 -155.4638122985 4.04e-07 + 8 -155.4638122986 6.14e-08 + 9 -155.4638122986 7.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.21s wall 1.00s + SCF energy in the final basis set = -155.4638122986 + Total energy in the final basis set = -155.4638122986 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0268 -0.9374 -0.8433 -0.7432 + -0.6005 -0.5857 -0.5445 -0.5035 -0.5002 -0.4771 -0.4258 -0.4249 + -0.4187 + -- Virtual -- + 0.6122 0.6223 0.6323 0.6812 0.6834 0.7242 0.7352 0.7512 + 0.7831 0.7889 0.8031 0.8067 0.8367 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179244 + 2 C -0.095041 + 3 C -0.095041 + 4 C -0.179244 + 5 H 0.057515 + 6 H 0.058379 + 7 H 0.055656 + 8 H 0.050270 + 9 H 0.052466 + 10 H 0.052466 + 11 H 0.050270 + 12 H 0.055656 + 13 H 0.057515 + 14 H 0.058379 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0360 + Tot 0.0360 + Quadrupole Moments (Debye-Ang) + XX -26.9678 XY -0.0834 YY -26.5711 + XZ 0.0000 YZ -0.0000 ZZ -26.9509 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4612 XYZ -0.0311 + YYZ -1.5664 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9171 + Hexadecapole Moments (Debye-Ang^3) + XXXX -284.6797 XXXY -20.5982 XXYY -58.2917 + XYYY -24.7701 YYYY -63.3173 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.5658 XYZZ -8.7672 YYZZ -31.8644 + XZZZ 0.0003 YZZZ -0.0003 ZZZZ -126.8704 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0012933 0.0023411 -0.0023411 0.0012933 -0.0000062 0.0000066 + 2 0.0024228 -0.0044478 0.0044479 -0.0024228 0.0000148 -0.0000243 + 3 -0.0011671 0.0011523 0.0011522 -0.0011671 -0.0000164 0.0000004 + 7 8 9 10 11 12 + 1 0.0000203 0.0000147 -0.0000128 0.0000128 -0.0000147 -0.0000203 + 2 0.0000000 -0.0000004 -0.0000136 0.0000136 0.0000004 -0.0000000 + 3 0.0000034 0.0000214 0.0000060 0.0000060 0.0000214 0.0000034 + 13 14 + 1 0.0000062 -0.0000066 + 2 -0.0000148 0.0000243 + 3 -0.0000164 0.0000004 + Max gradient component = 4.448E-03 + RMS gradient = 1.300E-03 + Gradient time: CPU 1.39 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5047881510 0.1998477504 -0.5613052178 + 2 C 0.6827864151 0.3666321267 0.7322033822 + 3 C -0.6827802411 -0.3666013937 0.7322108822 + 4 C -1.5047824182 -0.1998426573 -0.5613007433 + 5 H 2.4786946753 0.6661656798 -0.4452151237 + 6 H 1.0073108952 0.6673845135 -1.4042479361 + 7 H 1.6583419910 -0.8498299554 -0.7944322881 + 8 H 0.5124140705 1.4296953719 0.8949300649 + 9 H 1.2658978992 0.0069137771 1.5778303309 + 10 H -1.2658914367 -0.0068662820 1.5778308990 + 11 H -0.5124078409 -1.4296614135 0.8949585789 + 12 H -1.6583363376 0.8498304270 -0.7944485683 + 13 H -2.4786889024 -0.6661582861 -0.4452010740 + 14 H -1.0073054498 -0.6673961290 -1.4042343632 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463812299 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.000 -45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017698 0.029727 0.073838 0.082438 0.083645 0.110172 + 0.139866 0.160709 0.172725 0.198966 0.246408 0.339752 + 0.348298 0.350454 0.352326 0.352880 0.428980 0.438591 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000011 + Step Taken. Stepsize is 0.001878 + + Maximum Tolerance Cnvgd? + Gradient 0.000060 0.000300 YES + Displacement 0.001441 0.001200 NO + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541645 + C ( 3) 2.603748 1.549969 + C ( 4) 3.035995 2.603748 1.541645 + H ( 5) 1.086013 2.168253 3.528153 4.078178 + H ( 6) 1.084724 2.181787 2.913759 2.788056 1.756336 + H ( 7) 1.086163 2.182225 2.836371 3.237621 1.758742 1.760016 + H ( 8) 2.148942 1.088857 2.163712 2.974069 2.499045 2.472299 + H ( 9) 2.161063 1.088348 2.156834 3.506465 2.449123 3.065270 + H ( 10) 3.506465 2.156834 1.088348 2.161063 4.309015 3.809837 + H ( 11) 2.974069 2.163712 1.088857 2.148942 3.890405 3.463163 + H ( 12) 3.237621 2.836371 2.182225 1.086163 4.155806 2.740587 + H ( 13) 4.078178 3.528153 2.168253 1.086013 5.133297 3.853609 + H ( 14) 2.788056 2.913759 2.181787 1.084724 3.853609 2.416675 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059956 + H ( 9) 2.552578 1.748828 + H ( 10) 3.858674 2.385882 2.531827 + H ( 11) 2.811121 3.037463 2.385882 1.748828 + H ( 12) 3.726822 2.811121 3.858674 2.552578 3.059956 + H ( 13) 4.155806 3.890405 4.309015 2.449123 2.499045 1.758742 + H ( 14) 2.740587 3.463163 3.809837 3.065270 2.472299 1.760016 + H ( 13) + H ( 14) 1.756336 + + Final energy is -155.463812298585 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5047881510 0.1998477504 -0.5613052178 + 2 C 0.6827864151 0.3666321267 0.7322033822 + 3 C -0.6827802411 -0.3666013937 0.7322108822 + 4 C -1.5047824182 -0.1998426573 -0.5613007433 + 5 H 2.4786946753 0.6661656798 -0.4452151237 + 6 H 1.0073108952 0.6673845135 -1.4042479361 + 7 H 1.6583419910 -0.8498299554 -0.7944322881 + 8 H 0.5124140705 1.4296953719 0.8949300649 + 9 H 1.2658978992 0.0069137771 1.5778303309 + 10 H -1.2658914367 -0.0068662820 1.5778308990 + 11 H -0.5124078409 -1.4296614135 0.8949585789 + 12 H -1.6583363376 0.8498304270 -0.7944485683 + 13 H -2.4786889024 -0.6661582861 -0.4452010740 + 14 H -1.0073054498 -0.6673961290 -1.4042343632 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088348 +H 1 1.088857 2 106.882068 +C 1 1.541645 2 109.298534 3 117.028861 0 +H 4 1.084724 1 111.152916 2 -172.513633 0 +H 4 1.086013 1 109.999603 2 -52.927713 0 +H 4 1.086163 1 111.101344 2 66.764520 0 +C 1 1.549969 2 108.401561 3 -117.245540 0 +H 8 1.088348 1 108.401561 2 70.060550 0 +H 8 1.088857 1 108.905160 2 -45.880125 0 +C 8 1.541645 1 114.745457 2 -167.469727 0 +H 11 1.084724 8 111.152916 1 65.502430 0 +H 11 1.086013 8 109.999603 1 -174.911650 0 +H 11 1.086163 8 111.101344 1 -55.219417 0 +$end + +PES scan, value: -45.0000 energy: -155.4638122986 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541645 + C ( 3) 2.603748 1.549969 + C ( 4) 3.035995 2.603748 1.541645 + H ( 5) 1.086013 2.168253 3.528153 4.078178 + H ( 6) 1.084724 2.181787 2.913759 2.788056 1.756336 + H ( 7) 1.086163 2.182225 2.836371 3.237621 1.758742 1.760016 + H ( 8) 2.148942 1.088857 2.163712 2.974069 2.499045 2.472299 + H ( 9) 2.161063 1.088348 2.156834 3.506465 2.449123 3.065270 + H ( 10) 3.506465 2.156834 1.088348 2.161063 4.309015 3.809837 + H ( 11) 2.974069 2.163712 1.088857 2.148942 3.890405 3.463163 + H ( 12) 3.237621 2.836371 2.182225 1.086163 4.155806 2.740587 + H ( 13) 4.078178 3.528153 2.168253 1.086013 5.133297 3.853609 + H ( 14) 2.788056 2.913759 2.181787 1.084724 3.853609 2.416675 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059956 + H ( 9) 2.552578 1.748828 + H ( 10) 3.858674 2.385882 2.531827 + H ( 11) 2.811121 3.037463 2.385882 1.748828 + H ( 12) 3.726822 2.811121 3.858674 2.552578 3.059956 + H ( 13) 4.155806 3.890405 4.309015 2.449123 2.499045 1.758742 + H ( 14) 2.740587 3.463163 3.809837 3.065270 2.472299 1.760016 + H ( 13) + H ( 14) 1.756336 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000153 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3395584066 1.82e-01 + 2 -155.4391071583 1.09e-02 + 3 -155.4623056332 2.83e-03 + 4 -155.4637908865 3.48e-04 + 5 -155.4638122408 1.82e-05 + 6 -155.4638123129 2.28e-06 + 7 -155.4638123138 4.04e-07 + 8 -155.4638123138 6.14e-08 + 9 -155.4638123139 7.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4638123139 + Total energy in the final basis set = -155.4638123139 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0268 -0.9374 -0.8433 -0.7432 + -0.6005 -0.5857 -0.5445 -0.5035 -0.5002 -0.4771 -0.4258 -0.4249 + -0.4187 + -- Virtual -- + 0.6122 0.6223 0.6323 0.6812 0.6834 0.7242 0.7352 0.7512 + 0.7831 0.7889 0.8031 0.8067 0.8367 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179244 + 2 C -0.095041 + 3 C -0.095041 + 4 C -0.179244 + 5 H 0.057515 + 6 H 0.058379 + 7 H 0.055656 + 8 H 0.050270 + 9 H 0.052466 + 10 H 0.052466 + 11 H 0.050270 + 12 H 0.055656 + 13 H 0.057515 + 14 H 0.058379 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0360 + Tot 0.0360 + Quadrupole Moments (Debye-Ang) + XX -26.9678 XY -0.0834 YY -26.5711 + XZ 0.0000 YZ -0.0000 ZZ -26.9509 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4612 XYZ -0.0311 + YYZ -1.5664 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9171 + Hexadecapole Moments (Debye-Ang^3) + XXXX -284.6797 XXXY -20.5982 XXYY -58.2917 + XYYY -24.7701 YYYY -63.3173 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.5658 XYZZ -8.7672 YYZZ -31.8644 + XZZZ 0.0003 YZZZ -0.0003 ZZZZ -126.8704 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0012933 0.0023411 -0.0023411 0.0012933 -0.0000062 0.0000066 + 2 0.0024228 -0.0044478 0.0044479 -0.0024228 0.0000148 -0.0000243 + 3 -0.0011671 0.0011523 0.0011522 -0.0011671 -0.0000164 0.0000004 + 7 8 9 10 11 12 + 1 0.0000203 0.0000147 -0.0000128 0.0000128 -0.0000147 -0.0000203 + 2 0.0000000 -0.0000004 -0.0000136 0.0000136 0.0000004 -0.0000000 + 3 0.0000034 0.0000214 0.0000060 0.0000060 0.0000214 0.0000034 + 13 14 + 1 0.0000062 -0.0000066 + 2 -0.0000148 0.0000243 + 3 -0.0000164 0.0000004 + Max gradient component = 4.448E-03 + RMS gradient = 1.300E-03 + Gradient time: CPU 1.59 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5047881510 0.1998477504 -0.5613052178 + 2 C 0.6827864151 0.3666321267 0.7322033822 + 3 C -0.6827802411 -0.3666013937 0.7322108822 + 4 C -1.5047824182 -0.1998426573 -0.5613007433 + 5 H 2.4786946753 0.6661656798 -0.4452151237 + 6 H 1.0073108952 0.6673845135 -1.4042479361 + 7 H 1.6583419910 -0.8498299554 -0.7944322881 + 8 H 0.5124140705 1.4296953719 0.8949300649 + 9 H 1.2658978992 0.0069137771 1.5778303309 + 10 H -1.2658914367 -0.0068662820 1.5778308990 + 11 H -0.5124078409 -1.4296614135 0.8949585789 + 12 H -1.6583363376 0.8498304270 -0.7944485683 + 13 H -2.4786889024 -0.6661582861 -0.4452010740 + 14 H -1.0073054498 -0.6673961290 -1.4042343632 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463812314 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.000 -30.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053185 0.067043 0.078050 + 0.078052 0.082743 0.082743 0.083786 0.083786 0.106021 + 0.106021 0.122891 0.133812 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219977 0.219979 0.276538 + 0.283737 0.283737 0.349450 0.349450 0.350043 0.350043 + 0.352598 0.352598 0.352775 0.352775 0.354295 0.354295 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03660100 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.02990002 + Step Taken. Stepsize is 0.253307 + + Maximum Tolerance Cnvgd? + Gradient 0.261799 0.000300 NO + Displacement 0.253305 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.838519 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4423488468 0.2436480624 -0.5803929687 + 2 C 0.7069828041 0.3175301448 0.7724504894 + 3 C -0.7069766163 -0.3174986140 0.7724570243 + 4 C -1.4423431204 -0.2436433479 -0.5803876473 + 5 H 2.4364860255 0.6706190505 -0.4865144408 + 6 H 0.9100393884 0.7979005907 -1.3459767943 + 7 H 1.5463648819 -0.7850160523 -0.9132213279 + 8 H 0.6125941340 1.3903140666 0.9331797791 + 9 H 1.2579364241 -0.0852116135 1.6202378849 + 10 H -1.2579299472 0.0852599490 1.6202366244 + 11 H -0.6125878915 -1.3902793496 0.9332075465 + 12 H -1.5463592691 0.7850141693 -0.9132363612 + 13 H -2.4364802669 -0.6706124754 -0.4865003170 + 14 H -0.9100339227 -0.7979110514 -1.3459606678 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.91665308 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541560 + C ( 3) 2.600902 1.550014 + C ( 4) 2.925560 2.600902 1.541560 + H ( 5) 1.086014 2.168143 3.527427 3.986227 + H ( 6) 1.084743 2.181679 2.889051 2.684147 1.756393 + H ( 7) 1.086160 2.182123 2.852653 3.055526 1.758769 1.760060 + H ( 8) 2.072254 1.088856 2.164191 3.030424 2.420759 2.373601 + H ( 9) 2.232696 1.088345 2.152574 3.487028 2.529558 3.114378 + H ( 10) 3.487028 2.152574 1.088345 2.232696 4.292989 3.742508 + H ( 11) 3.030424 2.164191 1.088856 2.072254 3.944587 3.507308 + H ( 12) 3.055526 2.852653 2.182123 1.086160 4.007273 2.494258 + H ( 13) 3.986227 3.527427 2.168143 1.086014 5.054177 3.754254 + H ( 14) 2.684147 2.889051 2.181679 1.084743 3.754254 2.420595 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.002197 + H ( 9) 2.644113 1.750912 + H ( 10) 3.878126 2.382031 2.521635 + H ( 11) 2.904603 3.038547 2.382031 1.750912 + H ( 12) 3.468420 2.904603 3.878126 2.644113 3.002197 + H ( 13) 4.007273 3.944587 4.292989 2.529558 2.420759 1.758769 + H ( 14) 2.494258 3.507308 3.742508 3.114378 2.373601 1.760060 + H ( 13) + H ( 14) 1.756393 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000172 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3452771106 1.82e-01 + 2 -155.4321141389 1.09e-02 + 3 -155.4553151610 2.83e-03 + 4 -155.4568025403 3.43e-04 + 5 -155.4568233216 1.87e-05 + 6 -155.4568233997 2.28e-06 + 7 -155.4568234007 5.11e-07 + 8 -155.4568234008 8.91e-08 + 9 -155.4568234008 9.33e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.23s wall 1.00s + SCF energy in the final basis set = -155.4568234008 + Total energy in the final basis set = -155.4568234008 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0373 -11.0313 -11.0312 -1.0278 -0.9361 -0.8455 -0.7411 + -0.6014 -0.5861 -0.5450 -0.5069 -0.4996 -0.4756 -0.4307 -0.4187 + -0.4135 + -- Virtual -- + 0.6057 0.6253 0.6305 0.6626 0.6951 0.7243 0.7297 0.7523 + 0.7816 0.7946 0.8041 0.8161 0.8388 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177892 + 2 C -0.096709 + 3 C -0.096709 + 4 C -0.177892 + 5 H 0.057220 + 6 H 0.060598 + 7 H 0.053422 + 8 H 0.048638 + 9 H 0.054723 + 10 H 0.054723 + 11 H 0.048638 + 12 H 0.053422 + 13 H 0.057220 + 14 H 0.060598 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0202 + Tot 0.0202 + Quadrupole Moments (Debye-Ang) + XX -27.0916 XY 0.0359 YY -26.5828 + XZ -0.0000 YZ -0.0000 ZZ -26.8432 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7077 XYZ -0.0844 + YYZ -2.0179 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9696 + Hexadecapole Moments (Debye-Ang^3) + XXXX -270.2477 XXXY -22.2776 XXYY -55.9367 + XYYY -26.0871 YYYY -62.7080 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -69.1348 XYZZ -9.7019 YYZZ -32.7159 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -133.9809 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0100866 0.0112842 -0.0112842 0.0100866 -0.0001811 0.0006704 + 2 0.0168202 -0.0233985 0.0233987 -0.0168203 0.0000444 -0.0002260 + 3 -0.0049126 0.0084780 0.0084776 -0.0049123 -0.0000035 -0.0022293 + 7 8 9 10 11 12 + 1 -0.0015564 0.0048030 -0.0072056 0.0072056 -0.0048030 0.0015564 + 2 -0.0003626 0.0007019 0.0020370 -0.0020369 -0.0007022 0.0003627 + 3 0.0020216 -0.0105138 0.0071597 0.0071598 -0.0105138 0.0020216 + 13 14 + 1 0.0001811 -0.0006704 + 2 -0.0000444 0.0002259 + 3 -0.0000035 -0.0022293 + Max gradient component = 2.340E-02 + RMS gradient = 8.191E-03 + Gradient time: CPU 1.44 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4423488468 0.2436480624 -0.5803929687 + 2 C 0.7069828041 0.3175301448 0.7724504894 + 3 C -0.7069766163 -0.3174986140 0.7724570243 + 4 C -1.4423431204 -0.2436433479 -0.5803876473 + 5 H 2.4364860255 0.6706190505 -0.4865144408 + 6 H 0.9100393884 0.7979005907 -1.3459767943 + 7 H 1.5463648819 -0.7850160523 -0.9132213279 + 8 H 0.6125941340 1.3903140666 0.9331797791 + 9 H 1.2579364241 -0.0852116135 1.6202378849 + 10 H -1.2579299472 0.0852599490 1.6202366244 + 11 H -0.6125878915 -1.3902793496 0.9332075465 + 12 H -1.5463592691 0.7850141693 -0.9132363612 + 13 H -2.4364802669 -0.6706124754 -0.4865003170 + 14 H -0.9100339227 -0.7979110514 -1.3459606678 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.456823401 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.487 -30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 31 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.929291 0.045000 0.059485 0.078052 0.078527 0.082743 + 0.082773 0.083786 0.084121 0.106021 0.106022 0.133812 + 0.147406 0.160000 0.175765 0.219979 0.236650 0.278836 + 0.283737 0.285138 0.349450 0.349666 0.350043 0.350579 + 0.352598 0.352650 0.352775 0.352784 0.354295 0.354744 + 1.088281 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00064986 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00424040 + Step Taken. Stepsize is 0.164509 + + Maximum Tolerance Cnvgd? + Gradient 0.029546 0.000300 NO + Displacement 0.121449 0.001200 NO + Energy change 0.006989 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.242397 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4689772965 0.2461722953 -0.5793011691 + 2 C 0.7128451177 0.3100510886 0.7646809907 + 3 C -0.7128389326 -0.3100197118 0.7646873793 + 4 C -1.4689715696 -0.2461675592 -0.5792957885 + 5 H 2.4610372873 0.6737901982 -0.4666385181 + 6 H 0.9406789387 0.8154089659 -1.3351103049 + 7 H 1.5837747852 -0.7735566576 -0.9364993445 + 8 H 0.6045251684 1.3768014499 0.9610914406 + 9 H 1.2838342377 -0.1050718410 1.5915395641 + 10 H -1.2838277707 0.1051196076 1.5915379187 + 11 H -0.6045189163 -1.3767661794 0.9611189374 + 12 H -1.5837691802 0.7735543130 -0.9365141378 + 13 H -2.4610315223 -0.6737832290 -0.4666243230 + 14 H -0.9406734692 -0.8154192110 -1.3350938212 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.37811675 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543407 + C ( 3) 2.622208 1.554691 + C ( 4) 2.978916 2.622208 1.543407 + H ( 5) 1.086155 2.169016 3.543661 4.037819 + H ( 6) 1.083687 2.171732 2.899976 2.739455 1.756641 + H ( 7) 1.086562 2.196984 2.895399 3.118492 1.756466 1.759908 + H ( 8) 2.097238 1.090076 2.149276 3.050608 2.445256 2.387615 + H ( 9) 2.206853 1.087222 2.170804 3.508614 2.495702 3.087122 + H ( 10) 3.508614 2.170804 1.087222 2.206853 4.310857 3.744090 + H ( 11) 3.050608 2.149276 1.090076 2.097238 3.954859 3.530713 + H ( 12) 3.118492 2.895399 2.196984 1.086562 4.073229 2.556065 + H ( 13) 4.037819 3.543661 2.169016 1.086155 5.103206 3.813607 + H ( 14) 2.739455 2.899976 2.171732 1.083687 3.813607 2.489797 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.030482 + H ( 9) 2.632075 1.747820 + H ( 10) 3.922523 2.362311 2.576251 + H ( 11) 2.958622 3.007311 2.362311 1.747820 + H ( 12) 3.525179 2.958622 3.922523 2.632075 3.030482 + H ( 13) 4.073229 3.954859 4.310857 2.495702 2.445256 1.756466 + H ( 14) 2.556065 3.530713 3.744090 3.087122 2.387615 1.759908 + H ( 13) + H ( 14) 1.756641 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000169 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3316765474 1.82e-01 + 2 -155.4343784555 1.09e-02 + 3 -155.4576739326 2.84e-03 + 4 -155.4591694653 3.47e-04 + 5 -155.4591908317 1.86e-05 + 6 -155.4591909075 2.30e-06 + 7 -155.4591909084 4.56e-07 + 8 -155.4591909085 7.42e-08 + 9 -155.4591909085 8.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4591909085 + Total energy in the final basis set = -155.4591909085 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0380 -11.0377 -11.0318 -11.0317 -1.0256 -0.9371 -0.8451 -0.7413 + -0.6014 -0.5852 -0.5434 -0.5025 -0.5017 -0.4779 -0.4289 -0.4222 + -0.4136 + -- Virtual -- + 0.6033 0.6229 0.6295 0.6737 0.6886 0.7191 0.7311 0.7545 + 0.7813 0.7918 0.8040 0.8134 0.8386 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178367 + 2 C -0.096194 + 3 C -0.096194 + 4 C -0.178367 + 5 H 0.057824 + 6 H 0.059886 + 7 H 0.054387 + 8 H 0.048257 + 9 H 0.054207 + 10 H 0.054207 + 11 H 0.048257 + 12 H 0.054387 + 13 H 0.057824 + 14 H 0.059886 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0186 + Tot 0.0186 + Quadrupole Moments (Debye-Ang) + XX -26.9517 XY -0.0341 YY -26.6002 + XZ 0.0000 YZ -0.0000 ZZ -26.9099 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6417 XYZ -0.0250 + YYZ -1.9179 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9507 + Hexadecapole Moments (Debye-Ang^3) + XXXX -277.5628 XXXY -22.6495 XXYY -57.2409 + XYYY -26.4411 YYYY -62.4774 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.2341 XYZZ -9.8981 YYZZ -32.2764 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -133.4753 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0043796 0.0121316 -0.0121316 0.0043796 0.0002433 0.0000865 + 2 0.0114513 -0.0246515 0.0246516 -0.0114514 -0.0003054 -0.0002518 + 3 -0.0038578 0.0064963 0.0064958 -0.0038576 -0.0003670 0.0004949 + 7 8 9 10 11 12 + 1 0.0001759 -0.0001844 -0.0029008 0.0029008 0.0001844 -0.0001759 + 2 -0.0000578 0.0009943 0.0031643 -0.0031642 -0.0009944 0.0000578 + 3 -0.0001280 -0.0062429 0.0036047 0.0036047 -0.0062428 -0.0001280 + 13 14 + 1 -0.0002433 -0.0000865 + 2 0.0003054 0.0002518 + 3 -0.0003670 0.0004949 + Max gradient component = 2.465E-02 + RMS gradient = 7.018E-03 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4689772965 0.2461722953 -0.5793011691 + 2 C 0.7128451177 0.3100510886 0.7646809907 + 3 C -0.7128389326 -0.3100197118 0.7646873793 + 4 C -1.4689715696 -0.2461675592 -0.5792957885 + 5 H 2.4610372873 0.6737901982 -0.4666385181 + 6 H 0.9406789387 0.8154089659 -1.3351103049 + 7 H 1.5837747852 -0.7735566576 -0.9364993445 + 8 H 0.6045251684 1.3768014499 0.9610914406 + 9 H 1.2838342377 -0.1050718410 1.5915395641 + 10 H -1.2838277707 0.1051196076 1.5915379187 + 11 H -0.6045189163 -1.3767661794 0.9611189374 + 12 H -1.5837691802 0.7735543130 -0.9365141378 + 13 H -2.4610315223 -0.6737832290 -0.4666243230 + 14 H -0.9406734692 -0.8154192110 -1.3350938212 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459190909 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.002 -30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.915604 0.035522 0.045000 0.045010 0.067043 0.078052 + 0.078243 0.082743 0.082750 0.083786 0.084248 0.105923 + 0.106021 0.133519 0.133812 0.159818 0.160000 0.177567 + 0.219979 0.254912 0.280515 0.283737 0.313255 0.349450 + 0.349655 0.350043 0.350977 0.352598 0.352712 0.352775 + 0.352840 0.354295 0.362417 1.114978 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000038 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00238186 + Step Taken. Stepsize is 0.245774 + + Maximum Tolerance Cnvgd? + Gradient 0.007209 0.000300 NO + Displacement 0.158876 0.001200 NO + Energy change -0.002368 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.203889 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4634430137 0.2530103810 -0.5819675352 + 2 C 0.7100322084 0.3135572416 0.7604689038 + 3 C -0.7100260247 -0.3135259484 0.7604753610 + 4 C -1.4634372878 -0.2530056978 -0.5819620211 + 5 H 2.4578603758 0.6720402306 -0.4595702641 + 6 H 0.9431496591 0.8342858894 -1.3357890972 + 7 H 1.5684792050 -0.7649135473 -0.9465062405 + 8 H 0.6032106697 1.3698984334 1.0091020174 + 9 H 1.3071481880 -0.1286931900 1.5540248195 + 10 H -1.3071417336 0.1287402131 1.5540227138 + 11 H -0.6032044012 -1.3698622115 1.0091293771 + 12 H -1.5684736036 0.7649110045 -0.9465208678 + 13 H -2.4578546081 -0.6720331211 -0.4595561049 + 14 H -0.9431441901 -0.8342961481 -1.3357722384 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.50326470 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540594 + C ( 3) 2.616693 1.552353 + C ( 4) 2.970300 2.616693 1.540594 + H ( 5) 1.086017 2.161460 3.534877 4.030790 + H ( 6) 1.084819 2.172510 2.905991 2.746292 1.757393 + H ( 7) 1.086320 2.194036 2.882555 3.096362 1.758676 1.760687 + H ( 8) 2.125780 1.090452 2.149494 3.071862 2.466522 2.429188 + H ( 9) 2.175451 1.087136 2.175517 3.500577 2.453544 3.067711 + H ( 10) 3.500577 2.175517 1.087136 2.175451 4.304065 3.729962 + H ( 11) 3.071862 2.149494 1.090452 2.125780 3.961889 3.570451 + H ( 12) 3.096362 2.882555 2.194036 1.086320 4.056737 2.542557 + H ( 13) 4.030790 3.534877 2.161460 1.086017 5.096154 3.821467 + H ( 14) 2.746292 2.905991 2.172510 1.084819 3.821467 2.518386 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.051814 + H ( 9) 2.593400 1.743056 + H ( 10) 3.914136 2.342404 2.626934 + H ( 11) 2.984407 2.993614 2.342404 1.743056 + H ( 12) 3.490105 2.984407 3.914136 2.593400 3.051814 + H ( 13) 4.056737 3.961889 4.304065 2.453544 2.466522 1.758676 + H ( 14) 2.542557 3.570451 3.729962 3.067711 2.429188 1.760687 + H ( 13) + H ( 14) 1.757393 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000168 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3397540635 1.82e-01 + 2 -155.4359813807 1.09e-02 + 3 -155.4592350224 2.84e-03 + 4 -155.4607243476 3.53e-04 + 5 -155.4607464361 1.83e-05 + 6 -155.4607465092 2.26e-06 + 7 -155.4607465101 4.15e-07 + 8 -155.4607465102 6.30e-08 + 9 -155.4607465102 7.93e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.24s wall 0.00s + SCF energy in the final basis set = -155.4607465102 + Total energy in the final basis set = -155.4607465102 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0377 -11.0317 -11.0316 -1.0263 -0.9375 -0.8448 -0.7411 + -0.6028 -0.5856 -0.5421 -0.5016 -0.5014 -0.4797 -0.4269 -0.4242 + -0.4148 + -- Virtual -- + 0.6050 0.6199 0.6318 0.6780 0.6880 0.7219 0.7299 0.7514 + 0.7827 0.7925 0.8010 0.8149 0.8436 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178335 + 2 C -0.096094 + 3 C -0.096094 + 4 C -0.178335 + 5 H 0.057703 + 6 H 0.058982 + 7 H 0.055399 + 8 H 0.048965 + 9 H 0.053379 + 10 H 0.053379 + 11 H 0.048965 + 12 H 0.055399 + 13 H 0.057703 + 14 H 0.058982 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0246 + Tot 0.0246 + Quadrupole Moments (Debye-Ang) + XX -26.9138 XY -0.0882 YY -26.5756 + XZ 0.0000 YZ -0.0000 ZZ -26.9756 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5043 XYZ 0.0230 + YYZ -1.7433 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9759 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.1915 XXXY -23.1528 XXYY -57.1453 + XYYY -26.7754 YYYY -62.8399 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.0923 XYZZ -10.0098 YYZZ -31.9956 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -133.8507 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0024794 0.0074714 -0.0074714 0.0024794 -0.0001395 -0.0006792 + 2 0.0045930 -0.0187767 0.0187767 -0.0045930 0.0000792 0.0003989 + 3 -0.0008803 0.0011695 0.0011691 -0.0008802 0.0004892 0.0003899 + 7 8 9 10 11 12 + 1 0.0002144 -0.0017186 0.0001951 -0.0001951 0.0017186 -0.0002144 + 2 0.0000473 0.0009157 0.0030022 -0.0030022 -0.0009157 -0.0000473 + 3 -0.0007919 -0.0012694 0.0008930 0.0008931 -0.0012694 -0.0007919 + 13 14 + 1 0.0001395 0.0006792 + 2 -0.0000792 -0.0003989 + 3 0.0004892 0.0003899 + Max gradient component = 1.878E-02 + RMS gradient = 4.653E-03 + Gradient time: CPU 1.46 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4634430137 0.2530103810 -0.5819675352 + 2 C 0.7100322084 0.3135572416 0.7604689038 + 3 C -0.7100260247 -0.3135259484 0.7604753610 + 4 C -1.4634372878 -0.2530056978 -0.5819620211 + 5 H 2.4578603758 0.6720402306 -0.4595702641 + 6 H 0.9431496591 0.8342858894 -1.3357890972 + 7 H 1.5684792050 -0.7649135473 -0.9465062405 + 8 H 0.6032106697 1.3698984334 1.0091020174 + 9 H 1.3071481880 -0.1286931900 1.5540248195 + 10 H -1.3071417336 0.1287402131 1.5540227138 + 11 H -0.6032044012 -1.3698622115 1.0091293771 + 12 H -1.5684736036 0.7649110045 -0.9465208678 + 13 H -2.4578546081 -0.6720331211 -0.4595561049 + 14 H -0.9431441901 -0.8342961481 -1.3357722384 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460746510 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.001 -30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.880299 0.020292 0.045000 0.045026 0.067043 0.078052 + 0.078551 0.082770 0.083786 0.084454 0.105966 0.106021 + 0.133812 0.143758 0.159982 0.160000 0.162481 0.197085 + 0.219979 0.261279 0.281035 0.283737 0.314397 0.349450 + 0.349854 0.350043 0.352068 0.352598 0.352775 0.352791 + 0.353710 0.354295 0.362132 1.176781 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001242 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00091155 + Step Taken. Stepsize is 0.191573 + + Maximum Tolerance Cnvgd? + Gradient 0.005661 0.000300 NO + Displacement 0.113934 0.001200 NO + Energy change -0.001556 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.175373 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4690596329 0.2689359307 -0.5837134060 + 2 C 0.7092609537 0.3203603476 0.7583367936 + 3 C -0.7092547707 -0.3203290966 0.7583433853 + 4 C -1.4690539076 -0.2689312820 -0.5837075742 + 5 H 2.4690155603 0.6733283317 -0.4564941900 + 6 H 0.9644270176 0.8595573387 -1.3401165748 + 7 H 1.5621070185 -0.7489410785 -0.9502147977 + 8 H 0.6143890528 1.3677492972 1.0417325598 + 9 H 1.3115107123 -0.1538323879 1.5302318344 + 10 H -1.3115042662 0.1538789393 1.5302292318 + 11 H -0.6143827732 -1.3677124284 1.0417598807 + 12 H -1.5621014182 0.7489384621 -0.9502291104 + 13 H -2.4690097916 -0.6733211612 -0.4564800014 + 14 H -0.9644215500 -0.8595676832 -1.3400992076 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.23291513 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543061 + C ( 3) 2.625529 1.556493 + C ( 4) 2.986940 2.625529 1.543061 + H ( 5) 1.086108 2.167288 3.544656 4.051225 + H ( 6) 1.084266 2.181593 2.932043 2.787018 1.754781 + H ( 7) 1.085843 2.188584 2.874363 3.090740 1.757582 1.759691 + H ( 8) 2.140076 1.089191 2.163782 3.108298 2.483253 2.460486 + H ( 9) 2.161555 1.087835 2.169568 3.494786 2.443582 3.063711 + H ( 10) 3.494786 2.169568 1.087835 2.161555 4.302235 3.730513 + H ( 11) 3.108298 2.163782 1.089191 2.140076 3.989732 3.623080 + H ( 12) 3.090740 2.874363 2.188584 1.085843 4.061945 2.558827 + H ( 13) 4.051225 3.544656 2.167288 1.086108 5.118355 3.862515 + H ( 14) 2.787018 2.932043 2.181593 1.084266 3.862515 2.583766 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.057189 + H ( 9) 2.563117 1.743508 + H ( 10) 3.901965 2.328342 2.641002 + H ( 11) 3.014623 2.998772 2.328342 1.743508 + H ( 12) 3.464725 3.014623 3.901965 2.563117 3.057189 + H ( 13) 4.061945 3.989732 4.302235 2.443582 2.483253 1.757582 + H ( 14) 2.558827 3.623080 3.730513 3.063711 2.460486 1.759691 + H ( 13) + H ( 14) 1.754781 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000167 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3288232911 1.81e-01 + 2 -155.4364750874 1.09e-02 + 3 -155.4597222331 2.84e-03 + 4 -155.4612160185 3.54e-04 + 5 -155.4612381727 1.86e-05 + 6 -155.4612382472 2.47e-06 + 7 -155.4612382483 4.25e-07 + 8 -155.4612382484 6.26e-08 + 9 -155.4612382484 7.84e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.19s wall 0.00s + SCF energy in the final basis set = -155.4612382484 + Total energy in the final basis set = -155.4612382484 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0384 -11.0381 -11.0314 -11.0314 -1.0248 -0.9375 -0.8446 -0.7415 + -0.6032 -0.5833 -0.5420 -0.5019 -0.5004 -0.4806 -0.4252 -0.4229 + -0.4177 + -- Virtual -- + 0.6084 0.6160 0.6263 0.6789 0.6908 0.7246 0.7305 0.7460 + 0.7818 0.7919 0.7966 0.8150 0.8476 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178662 + 2 C -0.095989 + 3 C -0.095989 + 4 C -0.178662 + 5 H 0.057582 + 6 H 0.058468 + 7 H 0.055747 + 8 H 0.050002 + 9 H 0.052853 + 10 H 0.052853 + 11 H 0.050002 + 12 H 0.055747 + 13 H 0.057582 + 14 H 0.058468 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0340 + Tot 0.0340 + Quadrupole Moments (Debye-Ang) + XX -26.8942 XY -0.0918 YY -26.5465 + XZ 0.0000 YZ -0.0000 ZZ -26.9912 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5157 XYZ 0.0117 + YYZ -1.6174 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9947 + Hexadecapole Moments (Debye-Ang^3) + XXXX -277.7481 XXXY -24.3659 XXYY -57.6221 + XYYY -27.8759 YYYY -63.7578 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.5004 XYZZ -10.3346 YYZZ -31.9116 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.1568 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008120 0.0037572 -0.0037572 0.0008120 0.0000686 0.0005332 + 2 0.0036052 -0.0092190 0.0092190 -0.0036053 0.0000439 0.0000673 + 3 -0.0013460 0.0014147 0.0014145 -0.0013459 -0.0003399 0.0004540 + 7 8 9 10 11 12 + 1 0.0000267 -0.0003239 0.0006797 -0.0006797 0.0003239 -0.0000267 + 2 0.0002400 0.0001633 0.0011558 -0.0011558 -0.0001633 -0.0002401 + 3 -0.0002152 0.0000888 -0.0000564 -0.0000564 0.0000888 -0.0002152 + 13 14 + 1 -0.0000686 -0.0005332 + 2 -0.0000439 -0.0000673 + 3 -0.0003399 0.0004540 + Max gradient component = 9.219E-03 + RMS gradient = 2.383E-03 + Gradient time: CPU 1.61 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4690596329 0.2689359307 -0.5837134060 + 2 C 0.7092609537 0.3203603476 0.7583367936 + 3 C -0.7092547707 -0.3203290966 0.7583433853 + 4 C -1.4690539076 -0.2689312820 -0.5837075742 + 5 H 2.4690155603 0.6733283317 -0.4564941900 + 6 H 0.9644270176 0.8595573387 -1.3401165748 + 7 H 1.5621070185 -0.7489410785 -0.9502147977 + 8 H 0.6143890528 1.3677492972 1.0417325598 + 9 H 1.3115107123 -0.1538323879 1.5302318344 + 10 H -1.3115042662 0.1538789393 1.5302292318 + 11 H -0.6143827732 -1.3677124284 1.0417598807 + 12 H -1.5621014182 0.7489384621 -0.9502291104 + 13 H -2.4690097916 -0.6733211612 -0.4564800014 + 14 H -0.9644215500 -0.8595676832 -1.3400992076 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461238248 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.857756 0.017417 0.045208 0.067043 0.078052 0.078925 + 0.082743 0.082781 0.083786 0.084206 0.106021 0.106805 + 0.133812 0.142790 0.160000 0.160000 0.160000 0.160071 + 0.163169 0.201439 0.254931 0.280636 0.283737 0.331603 + 0.349450 0.349816 0.350043 0.351336 0.352598 0.352775 + 0.352795 0.353885 0.354295 0.369772 1.212384 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000753 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00012728 + Step Taken. Stepsize is 0.051614 + + Maximum Tolerance Cnvgd? + Gradient 0.004549 0.000300 NO + Displacement 0.033403 0.001200 NO + Energy change -0.000492 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.081256 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4576425414 0.2692587711 -0.5851842077 + 2 C 0.7066854572 0.3226834457 0.7601994329 + 3 C -0.7066792736 -0.3226521578 0.7602060698 + 4 C -1.4576368165 -0.2692541515 -0.5851783734 + 5 H 2.4590942004 0.6712919308 -0.4625556315 + 6 H 0.9482774254 0.8588222247 -1.3400794954 + 7 H 1.5464635690 -0.7501076948 -0.9493095771 + 8 H 0.6134620546 1.3680327410 1.0500513918 + 9 H 1.3093933600 -0.1602536989 1.5266403902 + 10 H -1.3093869151 0.1603001792 1.5266376597 + 11 H -0.6134557721 -1.3679957074 1.0500787179 + 12 H -1.5464579684 0.7501050964 -0.9493239184 + 13 H -2.4590884337 -0.6712848805 -0.4625414867 + 14 H -0.9482719579 -0.8588325686 -1.3400621484 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.47687127 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541703 + C ( 3) 2.616242 1.553724 + C ( 4) 2.964599 2.616242 1.541703 + H ( 5) 1.086082 2.165085 3.536268 4.029944 + H ( 6) 1.084852 2.181051 2.923348 2.762400 1.757209 + H ( 7) 1.086087 2.185985 2.860387 3.064055 1.757897 1.760450 + H ( 8) 2.143348 1.088788 2.164532 3.105501 2.485917 2.466601 + H ( 9) 2.160153 1.088079 2.162948 3.482544 2.443395 3.063822 + H ( 10) 3.482544 2.162948 1.088079 2.160153 4.291789 3.715245 + H ( 11) 3.105501 2.164532 1.088788 2.143348 3.985890 3.620854 + H ( 12) 3.064055 2.860387 2.185985 1.086087 4.035790 2.527492 + H ( 13) 4.029944 3.536268 2.165085 1.086082 5.098140 3.836853 + H ( 14) 2.762400 2.923348 2.181051 1.084852 3.836853 2.558757 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058505 + H ( 9) 2.556259 1.745599 + H ( 10) 3.887806 2.320151 2.638326 + H ( 11) 3.007423 2.998529 2.320151 1.745599 + H ( 12) 3.437558 3.007423 3.887806 2.556259 3.058505 + H ( 13) 4.035790 3.985890 4.291789 2.443395 2.485917 1.757897 + H ( 14) 2.527492 3.620854 3.715245 3.063822 2.466601 1.760450 + H ( 13) + H ( 14) 1.757209 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000168 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3358463358 1.82e-01 + 2 -155.4365902677 1.09e-02 + 3 -155.4597759078 2.83e-03 + 4 -155.4612638806 3.52e-04 + 5 -155.4612857449 1.83e-05 + 6 -155.4612858179 2.31e-06 + 7 -155.4612858189 4.17e-07 + 8 -155.4612858189 6.24e-08 + 9 -155.4612858189 7.82e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.18s wall 0.00s + SCF energy in the final basis set = -155.4612858189 + Total energy in the final basis set = -155.4612858189 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0378 -11.0313 -11.0312 -1.0259 -0.9371 -0.8448 -0.7409 + -0.6041 -0.5840 -0.5417 -0.5012 -0.5011 -0.4810 -0.4249 -0.4222 + -0.4184 + -- Virtual -- + 0.6104 0.6172 0.6262 0.6783 0.6915 0.7264 0.7289 0.7453 + 0.7810 0.7934 0.7971 0.8146 0.8501 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178418 + 2 C -0.096090 + 3 C -0.096090 + 4 C -0.178418 + 5 H 0.057387 + 6 H 0.058428 + 7 H 0.055707 + 8 H 0.050328 + 9 H 0.052657 + 10 H 0.052657 + 11 H 0.050328 + 12 H 0.055707 + 13 H 0.057387 + 14 H 0.058428 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9296 XY -0.1098 YY -26.5337 + XZ 0.0000 YZ -0.0000 ZZ -27.0002 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5222 XYZ 0.0108 + YYZ -1.5859 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0105 + Hexadecapole Moments (Debye-Ang^3) + XXXX -274.5035 XXXY -24.2720 XXYY -57.1061 + XYYY -27.7164 YYYY -63.8336 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.0770 XYZZ -10.2987 YYZZ -31.9451 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.5898 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0017356 0.0021217 -0.0021217 0.0017356 0.0000265 -0.0001558 + 2 0.0029724 -0.0063765 0.0063766 -0.0029724 -0.0001153 0.0002214 + 3 -0.0009107 0.0005931 0.0005930 -0.0009107 0.0001879 0.0000360 + 7 8 9 10 11 12 + 1 -0.0000502 -0.0002819 0.0001287 -0.0001287 0.0002819 0.0000502 + 2 -0.0000793 -0.0000116 0.0000836 -0.0000836 0.0000116 0.0000793 + 3 -0.0002286 0.0003168 0.0000055 0.0000055 0.0003168 -0.0002286 + 13 14 + 1 -0.0000265 0.0001558 + 2 0.0001153 -0.0002214 + 3 0.0001879 0.0000360 + Max gradient component = 6.377E-03 + RMS gradient = 1.670E-03 + Gradient time: CPU 1.38 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4576425414 0.2692587711 -0.5851842077 + 2 C 0.7066854572 0.3226834457 0.7601994329 + 3 C -0.7066792736 -0.3226521578 0.7602060698 + 4 C -1.4576368165 -0.2692541515 -0.5851783734 + 5 H 2.4590942004 0.6712919308 -0.4625556315 + 6 H 0.9482774254 0.8588222247 -1.3400794954 + 7 H 1.5464635690 -0.7501076948 -0.9493095771 + 8 H 0.6134620546 1.3680327410 1.0500513918 + 9 H 1.3093933600 -0.1602536989 1.5266403902 + 10 H -1.3093869151 0.1603001792 1.5266376597 + 11 H -0.6134557721 -1.3679957074 1.0500787179 + 12 H -1.5464579684 0.7501050964 -0.9493239184 + 13 H -2.4590884337 -0.6712848805 -0.4625414867 + 14 H -0.9482719579 -0.8588325686 -1.3400621484 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461285819 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018718 0.043639 0.077257 0.082661 0.083722 0.108219 + 0.141344 0.159856 0.163081 0.202819 0.250228 0.283624 + 0.346655 0.349675 0.351530 0.352794 0.353940 0.443491 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001497 + Step Taken. Stepsize is 0.012327 + + Maximum Tolerance Cnvgd? + Gradient 0.001265 0.000300 NO + Displacement 0.010087 0.001200 NO + Energy change -0.000048 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.020383 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4601626722 0.2696959778 -0.5847498726 + 2 C 0.7075989913 0.3225900667 0.7598459578 + 3 C -0.7075928083 -0.3225587858 0.7598525930 + 4 C -1.4601569470 -0.2696913496 -0.5847440283 + 5 H 2.4610525772 0.6730191257 -0.4618853634 + 6 H 0.9513419020 0.8574058308 -1.3412962231 + 7 H 1.5504374280 -0.7500418296 -0.9470572718 + 8 H 0.6151047548 1.3684923983 1.0476025436 + 9 H 1.3091960133 -0.1599798570 1.5273025151 + 10 H -1.3091895686 0.1600263504 1.5272997897 + 11 H -0.6150984736 -1.3684554134 1.0476298792 + 12 H -1.5504318263 0.7500392759 -0.9470716100 + 13 H -2.4610468099 -0.6730120621 -0.4618711834 + 14 H -0.9513364346 -0.8574161986 -1.3412789023 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.41785322 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541781 + C ( 3) 2.618756 1.555309 + C ( 4) 2.969715 2.618756 1.541781 + H ( 5) 1.086069 2.165647 3.538945 4.034809 + H ( 6) 1.084741 2.181797 2.925612 2.767317 1.756869 + H ( 7) 1.085947 2.185048 2.862688 3.070128 1.757758 1.760178 + H ( 8) 2.141507 1.088701 2.166099 3.107236 2.483900 2.465989 + H ( 9) 2.160597 1.088018 2.163989 3.484551 2.444899 3.064636 + H ( 10) 3.484551 2.163989 1.088018 2.160597 4.293570 3.718223 + H ( 11) 3.107236 2.166099 1.088701 2.141507 3.988604 3.621486 + H ( 12) 3.070128 2.862688 2.185048 1.085947 4.041453 2.534919 + H ( 13) 4.034809 3.538945 2.165647 1.086069 5.102829 3.841870 + H ( 14) 2.767317 2.925612 2.181797 1.084741 3.841870 2.561406 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056420 + H ( 9) 2.555157 1.745881 + H ( 10) 3.889490 2.322371 2.637868 + H ( 11) 3.008448 3.000714 2.322371 1.745881 + H ( 12) 3.444653 3.008448 3.889490 2.555157 3.056420 + H ( 13) 4.041453 3.988604 4.293570 2.444899 2.483900 1.757758 + H ( 14) 2.534919 3.621486 3.718223 3.064636 2.465989 1.760178 + H ( 13) + H ( 14) 1.756869 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000167 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3340706236 1.82e-01 + 2 -155.4365927156 1.09e-02 + 3 -155.4597838019 2.83e-03 + 4 -155.4612728684 3.51e-04 + 5 -155.4612946569 1.84e-05 + 6 -155.4612947303 2.33e-06 + 7 -155.4612947313 4.21e-07 + 8 -155.4612947313 6.31e-08 + 9 -155.4612947313 7.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 1.00s + SCF energy in the final basis set = -155.4612947313 + Total energy in the final basis set = -155.4612947313 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0256 -0.9372 -0.8446 -0.7411 + -0.6040 -0.5837 -0.5419 -0.5014 -0.5010 -0.4808 -0.4250 -0.4222 + -0.4183 + -- Virtual -- + 0.6104 0.6172 0.6254 0.6786 0.6914 0.7266 0.7293 0.7452 + 0.7811 0.7930 0.7968 0.8144 0.8497 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178519 + 2 C -0.096066 + 3 C -0.096066 + 4 C -0.178519 + 5 H 0.057436 + 6 H 0.058462 + 7 H 0.055673 + 8 H 0.050291 + 9 H 0.052722 + 10 H 0.052722 + 11 H 0.050291 + 12 H 0.055673 + 13 H 0.057436 + 14 H 0.058462 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9237 XY -0.1030 YY -26.5341 + XZ 0.0000 YZ -0.0000 ZZ -27.0001 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5214 XYZ 0.0057 + YYZ -1.5894 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0173 + Hexadecapole Moments (Debye-Ang^3) + XXXX -275.2591 XXXY -24.3201 XXYY -57.2176 + XYYY -27.7835 YYYY -63.8507 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.1824 XYZZ -10.3156 YYZZ -31.9474 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.4679 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0016153 0.0030247 -0.0030247 0.0016153 0.0000383 0.0000303 + 2 0.0034980 -0.0064054 0.0064054 -0.0034980 -0.0001112 0.0001372 + 3 -0.0009497 0.0009348 0.0009347 -0.0009497 0.0000582 0.0000133 + 7 8 9 10 11 12 + 1 -0.0001382 -0.0000615 0.0000764 -0.0000764 0.0000615 0.0001382 + 2 0.0000190 -0.0000097 0.0001096 -0.0001096 0.0000097 -0.0000190 + 3 -0.0000309 -0.0000283 0.0000028 0.0000028 -0.0000283 -0.0000309 + 13 14 + 1 -0.0000383 -0.0000303 + 2 0.0001112 -0.0001372 + 3 0.0000582 0.0000133 + Max gradient component = 6.405E-03 + RMS gradient = 1.785E-03 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4601626722 0.2696959778 -0.5847498726 + 2 C 0.7075989913 0.3225900667 0.7598459578 + 3 C -0.7075928083 -0.3225587858 0.7598525930 + 4 C -1.4601569470 -0.2696913496 -0.5847440283 + 5 H 2.4610525772 0.6730191257 -0.4618853634 + 6 H 0.9513419020 0.8574058308 -1.3412962231 + 7 H 1.5504374280 -0.7500418296 -0.9470572718 + 8 H 0.6151047548 1.3684923983 1.0476025436 + 9 H 1.3091960133 -0.1599798570 1.5273025151 + 10 H -1.3091895686 0.1600263504 1.5272997897 + 11 H -0.6150984736 -1.3684554134 1.0476298792 + 12 H -1.5504318263 0.7500392759 -0.9470716100 + 13 H -2.4610468099 -0.6730120621 -0.4618711834 + 14 H -0.9513364346 -0.8574161986 -1.3412789023 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461294731 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018434 0.028794 0.077376 0.082746 0.083970 0.109368 + 0.141750 0.160100 0.163072 0.212032 0.252012 0.296503 + 0.347966 0.350536 0.351734 0.352785 0.357065 0.483673 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000485 + Step Taken. Stepsize is 0.012858 + + Maximum Tolerance Cnvgd? + Gradient 0.000249 0.000300 YES + Displacement 0.009540 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014560 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4608948051 0.2691496210 -0.5846836487 + 2 C 0.7078435039 0.3222414160 0.7600058561 + 3 C -0.7078373206 -0.3222101319 0.7600124846 + 4 C -1.4608890801 -0.2691449915 -0.5846778151 + 5 H 2.4609509716 0.6747561859 -0.4626035434 + 6 H 0.9511824943 0.8543740157 -1.3424009571 + 7 H 1.5535322032 -0.7509267295 -0.9454414735 + 8 H 0.6155555176 1.3684022283 1.0468542405 + 9 H 1.3086966453 -0.1603403811 1.5280318462 + 10 H -1.3086902001 0.1603868890 1.5280291137 + 11 H -0.6155492365 -1.3683652583 1.0468815746 + 12 H -1.5535266010 0.7509242078 -0.9454558284 + 13 H -2.4609452047 -0.6747491365 -0.4625893293 + 14 H -0.9511770275 -0.8543844054 -1.3423836967 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.39833981 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542107 + C ( 3) 2.619411 1.555465 + C ( 4) 2.970956 2.619411 1.542107 + H ( 5) 1.086063 2.166201 3.539767 4.035676 + H ( 6) 1.084633 2.182314 2.925208 2.766682 1.756618 + H ( 7) 1.085948 2.185276 2.864640 3.073923 1.757587 1.759941 + H ( 8) 2.141231 1.088693 2.166060 3.107262 2.482960 2.466863 + H ( 9) 2.161294 1.088014 2.163900 3.485109 2.446979 3.065428 + H ( 10) 3.485109 2.163900 1.088014 2.161294 4.293878 3.718603 + H ( 11) 3.107262 2.166060 1.088693 2.141231 3.989705 3.619929 + H ( 12) 3.073923 2.864640 2.185276 1.085948 4.044129 2.538077 + H ( 13) 4.035676 3.539767 2.166201 1.086063 5.103550 3.841211 + H ( 14) 2.766682 2.925208 2.182314 1.084633 3.841211 2.557113 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056239 + H ( 9) 2.554762 1.746147 + H ( 10) 3.891127 2.322402 2.636964 + H ( 11) 3.009235 3.000919 2.322402 1.746147 + H ( 12) 3.450996 3.009235 3.891127 2.554762 3.056239 + H ( 13) 4.044129 3.989705 4.293878 2.446979 2.482960 1.757587 + H ( 14) 2.538077 3.619929 3.718603 3.065428 2.466863 1.759941 + H ( 13) + H ( 14) 1.756618 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000167 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3331439389 1.82e-01 + 2 -155.4365925997 1.09e-02 + 3 -155.4597872099 2.83e-03 + 4 -155.4612767943 3.51e-04 + 5 -155.4612985695 1.84e-05 + 6 -155.4612986431 2.35e-06 + 7 -155.4612986441 4.23e-07 + 8 -155.4612986442 6.34e-08 + 9 -155.4612986442 7.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4612986442 + Total energy in the final basis set = -155.4612986442 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0255 -0.9372 -0.8447 -0.7411 + -0.6039 -0.5837 -0.5419 -0.5014 -0.5010 -0.4808 -0.4250 -0.4222 + -0.4183 + -- Virtual -- + 0.6104 0.6171 0.6253 0.6786 0.6912 0.7266 0.7296 0.7453 + 0.7810 0.7929 0.7968 0.8142 0.8495 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178556 + 2 C -0.096047 + 3 C -0.096047 + 4 C -0.178556 + 5 H 0.057436 + 6 H 0.058498 + 7 H 0.055637 + 8 H 0.050277 + 9 H 0.052754 + 10 H 0.052754 + 11 H 0.050277 + 12 H 0.055637 + 13 H 0.057436 + 14 H 0.058498 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0352 + Tot 0.0352 + Quadrupole Moments (Debye-Ang) + XX -26.9241 XY -0.1020 YY -26.5352 + XZ 0.0000 YZ -0.0000 ZZ -26.9968 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5306 XYZ 0.0028 + YYZ -1.5892 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0236 + Hexadecapole Moments (Debye-Ang^3) + XXXX -275.5038 XXXY -24.2760 XXYY -57.2279 + XYYY -27.7496 YYYY -63.8075 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.2167 XYZZ -10.3045 YYZZ -31.9537 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.4674 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0016006 0.0031000 -0.0031000 0.0016006 0.0000408 0.0001320 + 2 0.0037109 -0.0065373 0.0065374 -0.0037109 -0.0001168 0.0000493 + 3 -0.0011391 0.0012537 0.0012536 -0.0011390 -0.0000234 0.0000168 + 7 8 9 10 11 12 + 1 -0.0001169 -0.0000626 0.0000102 -0.0000102 0.0000626 0.0001169 + 2 0.0000372 -0.0000017 0.0000756 -0.0000756 0.0000017 -0.0000372 + 3 -0.0000250 -0.0001255 0.0000425 0.0000425 -0.0001255 -0.0000250 + 13 14 + 1 -0.0000408 -0.0001320 + 2 0.0001168 -0.0000493 + 3 -0.0000234 0.0000168 + Max gradient component = 6.537E-03 + RMS gradient = 1.847E-03 + Gradient time: CPU 1.56 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4608948051 0.2691496210 -0.5846836487 + 2 C 0.7078435039 0.3222414160 0.7600058561 + 3 C -0.7078373206 -0.3222101319 0.7600124846 + 4 C -1.4608890801 -0.2691449915 -0.5846778151 + 5 H 2.4609509716 0.6747561859 -0.4626035434 + 6 H 0.9511824943 0.8543740157 -1.3424009571 + 7 H 1.5535322032 -0.7509267295 -0.9454414735 + 8 H 0.6155555176 1.3684022283 1.0468542405 + 9 H 1.3086966453 -0.1603403811 1.5280318462 + 10 H -1.3086902001 0.1603868890 1.5280291137 + 11 H -0.6155492365 -1.3683652583 1.0468815746 + 12 H -1.5535266010 0.7509242078 -0.9454558284 + 13 H -2.4609452047 -0.6747491365 -0.4625893293 + 14 H -0.9511770275 -0.8543844054 -1.3423836967 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461298644 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.006501 0.020373 0.078424 0.082756 0.084318 0.111304 + 0.141665 0.161355 0.168418 0.221348 0.252779 0.335071 + 0.347960 0.350447 0.352563 0.353874 0.362492 0.576314 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001256 + Step Taken. Stepsize is 0.043052 + + Maximum Tolerance Cnvgd? + Gradient 0.000241 0.000300 YES + Displacement 0.027456 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.045175 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4621906324 0.2671673174 -0.5844515905 + 2 C 0.7085676400 0.3211295001 0.7598998665 + 3 C -0.7085614569 -0.3210982182 0.7599064733 + 4 C -1.4621849070 -0.2671626832 -0.5844457958 + 5 H 2.4592998561 0.6806148960 -0.4644159235 + 6 H 0.9483947370 0.8447346913 -1.3451522214 + 7 H 1.5623992806 -0.7540459010 -0.9400292875 + 8 H 0.6178351651 1.3677384198 1.0455280407 + 9 H 1.3080569503 -0.1623752821 1.5283835601 + 10 H -1.3080505053 0.1624217969 1.5283807870 + 11 H -0.6178288847 -1.3677014761 1.0455553624 + 12 H -1.5623936765 0.7540434867 -0.9400437011 + 13 H -2.4592940896 -0.6806078823 -0.4644015936 + 14 H -0.9483892711 -0.8447451359 -1.3451351529 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.38175031 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542122 + C ( 3) 2.620214 1.555864 + C ( 4) 2.972790 2.620214 1.542122 + H ( 5) 1.086082 2.166389 3.540867 4.036178 + H ( 6) 1.084544 2.182412 2.921634 2.761500 1.756549 + H ( 7) 1.085981 2.185129 2.869580 3.084089 1.757524 1.759894 + H ( 8) 2.140333 1.088672 2.166351 3.107443 2.478520 2.469444 + H ( 9) 2.161559 1.087994 2.163908 3.485580 2.450968 3.066078 + H ( 10) 3.485580 2.163908 1.087994 2.161559 4.293331 3.716758 + H ( 11) 3.107443 2.166351 1.088672 2.140333 3.993036 3.614334 + H ( 12) 3.084089 2.869580 2.185129 1.085981 4.050387 2.544876 + H ( 13) 4.036178 3.540867 2.166389 1.086082 5.103479 3.835979 + H ( 14) 2.761500 2.921633 2.182412 1.084544 3.835979 2.540105 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055586 + H ( 9) 2.551044 1.746655 + H ( 10) 3.895182 2.322708 2.636193 + H ( 11) 3.012061 3.001582 2.322708 1.746655 + H ( 12) 3.469678 3.012061 3.895182 2.551044 3.055586 + H ( 13) 4.050387 3.993036 4.293331 2.450968 2.478520 1.757524 + H ( 14) 2.544876 3.614334 3.716758 3.066078 2.469444 1.759894 + H ( 13) + H ( 14) 1.756549 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000167 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3327194505 1.82e-01 + 2 -155.4365988219 1.09e-02 + 3 -155.4597955509 2.83e-03 + 4 -155.4612853973 3.51e-04 + 5 -155.4613071190 1.84e-05 + 6 -155.4613071928 2.37e-06 + 7 -155.4613071938 4.25e-07 + 8 -155.4613071939 6.38e-08 + 9 -155.4613071939 7.94e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 1.00s + SCF energy in the final basis set = -155.4613071939 + Total energy in the final basis set = -155.4613071939 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0379 -11.0313 -11.0312 -1.0254 -0.9372 -0.8447 -0.7411 + -0.6039 -0.5836 -0.5421 -0.5013 -0.5010 -0.4806 -0.4250 -0.4223 + -0.4183 + -- Virtual -- + 0.6105 0.6171 0.6252 0.6789 0.6908 0.7269 0.7299 0.7453 + 0.7810 0.7924 0.7970 0.8138 0.8490 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178591 + 2 C -0.096039 + 3 C -0.096039 + 4 C -0.178591 + 5 H 0.057443 + 6 H 0.058563 + 7 H 0.055569 + 8 H 0.050259 + 9 H 0.052796 + 10 H 0.052796 + 11 H 0.050259 + 12 H 0.055569 + 13 H 0.057443 + 14 H 0.058563 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0351 + Tot 0.0351 + Quadrupole Moments (Debye-Ang) + XX -26.9245 XY -0.1000 YY -26.5349 + XZ 0.0000 YZ -0.0000 ZZ -26.9964 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5404 XYZ 0.0010 + YYZ -1.5798 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0320 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.0152 XXXY -24.1127 XXYY -57.2053 + XYYY -27.6089 YYYY -63.6606 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.2818 XYZZ -10.2626 YYZZ -31.9488 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.3955 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0016243 0.0033699 -0.0033699 0.0016243 0.0000576 0.0001468 + 2 0.0039588 -0.0066173 0.0066173 -0.0039588 -0.0000895 -0.0000430 + 3 -0.0011733 0.0014629 0.0014628 -0.0011732 -0.0000838 0.0000274 + 7 8 9 10 11 12 + 1 -0.0000722 -0.0000089 -0.0000576 0.0000576 0.0000089 0.0000722 + 2 0.0000187 0.0000229 -0.0000147 0.0000147 -0.0000229 -0.0000187 + 3 0.0000329 -0.0002976 0.0000315 0.0000315 -0.0002976 0.0000329 + 13 14 + 1 -0.0000576 -0.0001468 + 2 0.0000895 0.0000430 + 3 -0.0000838 0.0000274 + Max gradient component = 6.617E-03 + RMS gradient = 1.916E-03 + Gradient time: CPU 1.31 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4621906324 0.2671673174 -0.5844515905 + 2 C 0.7085676400 0.3211295001 0.7598998665 + 3 C -0.7085614569 -0.3210982182 0.7599064733 + 4 C -1.4621849070 -0.2671626832 -0.5844457958 + 5 H 2.4592998561 0.6806148960 -0.4644159235 + 6 H 0.9483947370 0.8447346913 -1.3451522214 + 7 H 1.5623992806 -0.7540459010 -0.9400292875 + 8 H 0.6178351651 1.3677384198 1.0455280407 + 9 H 1.3080569503 -0.1623752821 1.5283835601 + 10 H -1.3080505053 0.1624217969 1.5283807870 + 11 H -0.6178288847 -1.3677014761 1.0455553624 + 12 H -1.5623936765 0.7540434867 -0.9400437011 + 13 H -2.4592940896 -0.6806078823 -0.4644015936 + 14 H -0.9483892711 -0.8447451359 -1.3451351529 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461307194 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003841 0.020948 0.080220 0.082853 0.084656 0.111351 + 0.142242 0.161943 0.168406 0.221827 0.252318 0.336001 + 0.348059 0.350635 0.352573 0.353908 0.362988 0.583468 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000702 + Step Taken. Stepsize is 0.035900 + + Maximum Tolerance Cnvgd? + Gradient 0.000451 0.000300 NO + Displacement 0.026413 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.035478 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4626792368 0.2653984331 -0.5845318107 + 2 C 0.7088608111 0.3201704945 0.7597041182 + 3 C -0.7088546278 -0.3201392164 0.7597107057 + 4 C -1.4626735118 -0.2653938006 -0.5845260510 + 5 H 2.4572066395 0.6853239333 -0.4657562425 + 6 H 0.9456254617 0.8371611000 -1.3474439718 + 7 H 1.5690518389 -0.7564886382 -0.9363718843 + 8 H 0.6195373893 1.3666630189 1.0462554830 + 9 H 1.3077503792 -0.1645383305 1.5279068646 + 10 H -1.3077439339 0.1645848360 1.5279040482 + 11 H -0.6195311081 -1.3666260606 1.0462827835 + 12 H -1.5690462338 0.7564862960 -0.9363863444 + 13 H -2.4572008736 -0.6853169463 -0.4657418201 + 14 H -0.9456199969 -0.8371715899 -1.3474270548 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.38233705 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542145 + C ( 3) 2.620191 1.555607 + C ( 4) 2.973118 2.620191 1.542145 + H ( 5) 1.086062 2.166057 3.540716 4.035273 + H ( 6) 1.084570 2.182524 2.918347 2.756370 1.756504 + H ( 7) 1.085983 2.185360 2.873318 3.091331 1.757590 1.759932 + H ( 8) 2.140827 1.088686 2.166111 3.107838 2.475365 2.473156 + H ( 9) 2.161306 1.088001 2.163569 3.485368 2.453204 3.066297 + H ( 10) 3.485368 2.163569 1.088001 2.161306 4.291935 3.714520 + H ( 11) 3.107838 2.166111 1.088686 2.140827 3.995382 3.610585 + H ( 12) 3.091331 2.873318 2.185360 1.085983 4.054290 2.549324 + H ( 13) 4.035273 3.540716 2.166057 1.086062 5.101966 3.830740 + H ( 14) 2.756370 2.918347 2.182524 1.084570 3.830740 2.525906 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056168 + H ( 9) 2.547813 1.746483 + H ( 10) 3.898331 2.321937 2.636121 + H ( 11) 3.015474 3.001026 2.321937 1.746483 + H ( 12) 3.483784 3.015474 3.898331 2.547813 3.056168 + H ( 13) 4.054290 3.995382 4.291935 2.453204 2.475365 1.757590 + H ( 14) 2.549324 3.610585 3.714520 3.066297 2.473156 1.759932 + H ( 13) + H ( 14) 1.756504 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000168 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3329775964 1.82e-01 + 2 -155.4366024875 1.09e-02 + 3 -155.4598001230 2.83e-03 + 4 -155.4612898883 3.51e-04 + 5 -155.4613116169 1.85e-05 + 6 -155.4613116907 2.37e-06 + 7 -155.4613116917 4.25e-07 + 8 -155.4613116918 6.37e-08 + 9 -155.4613116918 7.93e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4613116918 + Total energy in the final basis set = -155.4613116918 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0379 -11.0313 -11.0312 -1.0254 -0.9372 -0.8447 -0.7411 + -0.6038 -0.5837 -0.5422 -0.5012 -0.5011 -0.4805 -0.4250 -0.4224 + -0.4183 + -- Virtual -- + 0.6107 0.6171 0.6253 0.6790 0.6904 0.7271 0.7301 0.7453 + 0.7811 0.7922 0.7973 0.8138 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178596 + 2 C -0.096050 + 3 C -0.096050 + 4 C -0.178596 + 5 H 0.057441 + 6 H 0.058589 + 7 H 0.055567 + 8 H 0.050261 + 9 H 0.052787 + 10 H 0.052787 + 11 H 0.050261 + 12 H 0.055567 + 13 H 0.057441 + 14 H 0.058589 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0352 + Tot 0.0352 + Quadrupole Moments (Debye-Ang) + XX -26.9262 XY -0.1003 YY -26.5347 + XZ 0.0000 YZ -0.0000 ZZ -26.9947 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5448 XYZ 0.0037 + YYZ -1.5659 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0293 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.2770 XXXY -23.9681 XXYY -57.1555 + XYYY -27.4741 YYYY -63.5307 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.3147 XYZZ -10.2209 YYZZ -31.9369 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.3751 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0015906 0.0031878 -0.0031878 0.0015906 0.0000105 0.0001009 + 2 0.0037699 -0.0065947 0.0065947 -0.0037699 -0.0000421 -0.0000594 + 3 -0.0012009 0.0014116 0.0014115 -0.0012008 -0.0000619 -0.0000048 + 7 8 9 10 11 12 + 1 -0.0000147 -0.0000224 -0.0000686 0.0000686 0.0000224 0.0000147 + 2 0.0000298 0.0000093 -0.0000386 0.0000386 -0.0000093 -0.0000298 + 3 0.0000154 -0.0001806 0.0000212 0.0000212 -0.0001806 0.0000154 + 13 14 + 1 -0.0000105 -0.0001009 + 2 0.0000421 0.0000594 + 3 -0.0000619 -0.0000048 + Max gradient component = 6.595E-03 + RMS gradient = 1.876E-03 + Gradient time: CPU 1.44 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4626792368 0.2653984331 -0.5845318107 + 2 C 0.7088608111 0.3201704945 0.7597041182 + 3 C -0.7088546278 -0.3201392164 0.7597107057 + 4 C -1.4626735118 -0.2653938006 -0.5845260510 + 5 H 2.4572066395 0.6853239333 -0.4657562425 + 6 H 0.9456254617 0.8371611000 -1.3474439718 + 7 H 1.5690518389 -0.7564886382 -0.9363718843 + 8 H 0.6195373893 1.3666630189 1.0462554830 + 9 H 1.3077503792 -0.1645383305 1.5279068646 + 10 H -1.3077439339 0.1645848360 1.5279040482 + 11 H -0.6195311081 -1.3666260606 1.0462827835 + 12 H -1.5690462338 0.7564862960 -0.9363863444 + 13 H -2.4572008736 -0.6853169463 -0.4657418201 + 14 H -0.9456199969 -0.8371715899 -1.3474270548 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461311692 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003542 0.020201 0.076879 0.082738 0.083845 0.111702 + 0.141684 0.162685 0.168503 0.213655 0.249411 0.340241 + 0.348228 0.350287 0.352552 0.354254 0.366303 0.510983 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000180 + Step Taken. Stepsize is 0.012659 + + Maximum Tolerance Cnvgd? + Gradient 0.000310 0.000300 NO + Displacement 0.010467 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.011075 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4626010089 0.2648529265 -0.5845763822 + 2 C 0.7088697400 0.3198594786 0.7594078377 + 3 C -0.7088635568 -0.3198282063 0.7594144189 + 4 C -1.4625952838 -0.2648482948 -0.5845706333 + 5 H 2.4563148631 0.6868235397 -0.4660453626 + 6 H 0.9443279670 0.8351152004 -1.3478564840 + 7 H 1.5707644425 -0.7572324067 -0.9353899777 + 8 H 0.6203215097 1.3661356410 1.0470904008 + 9 H 1.3079193829 -0.1654598641 1.5271325599 + 10 H -1.3079129381 0.1655063542 1.5271297251 + 11 H -0.6203152283 -1.3660986661 1.0471176910 + 12 H -1.5707588372 0.7572300842 -0.9354044518 + 13 H -2.4563090971 -0.6868165584 -0.4660309104 + 14 H -0.9443225023 -0.8351256987 -1.3478396080 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.39438582 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541892 + C ( 3) 2.619813 1.555367 + C ( 4) 2.972769 2.619813 1.541892 + H ( 5) 1.086083 2.165632 3.540262 4.034549 + H ( 6) 1.084621 2.182084 2.916767 2.754234 1.756612 + H ( 7) 1.086015 2.185253 2.874089 3.093022 1.757777 1.760148 + H ( 8) 2.141167 1.088713 2.166094 3.108210 2.474251 2.474416 + H ( 9) 2.160650 1.088024 2.163477 3.484956 2.453153 3.065764 + H ( 10) 3.484956 2.163477 1.088024 2.160650 4.291145 3.713019 + H ( 11) 3.108210 2.166094 1.088713 2.141167 3.996224 3.609619 + H ( 12) 3.093022 2.874089 2.185253 1.086015 4.054945 2.549871 + H ( 13) 4.034549 3.540262 2.165632 1.086083 5.101055 3.828606 + H ( 14) 2.754234 2.916767 2.182084 1.084621 3.828606 2.521251 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056511 + H ( 9) 2.546232 1.746143 + H ( 10) 3.899004 2.321645 2.636687 + H ( 11) 3.016933 3.000714 2.321645 1.746143 + H ( 12) 3.487516 3.016933 3.899004 2.546232 3.056511 + H ( 13) 4.054945 3.996224 4.291145 2.453153 2.474251 1.757777 + H ( 14) 2.549871 3.609619 3.713019 3.065764 2.474416 1.760148 + H ( 13) + H ( 14) 1.756612 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000168 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3337658910 1.82e-01 + 2 -155.4366038956 1.09e-02 + 3 -155.4598014469 2.83e-03 + 4 -155.4612908815 3.51e-04 + 5 -155.4613126443 1.84e-05 + 6 -155.4613127181 2.37e-06 + 7 -155.4613127191 4.23e-07 + 8 -155.4613127191 6.34e-08 + 9 -155.4613127191 7.91e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4613127191 + Total energy in the final basis set = -155.4613127191 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0255 -0.9373 -0.8447 -0.7410 + -0.6038 -0.5838 -0.5422 -0.5012 -0.5011 -0.4805 -0.4250 -0.4224 + -0.4183 + -- Virtual -- + 0.6107 0.6171 0.6254 0.6791 0.6903 0.7273 0.7301 0.7452 + 0.7812 0.7921 0.7975 0.8139 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178570 + 2 C -0.096066 + 3 C -0.096066 + 4 C -0.178570 + 5 H 0.057442 + 6 H 0.058583 + 7 H 0.055583 + 8 H 0.050268 + 9 H 0.052759 + 10 H 0.052759 + 11 H 0.050268 + 12 H 0.055583 + 13 H 0.057442 + 14 H 0.058583 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9263 XY -0.1004 YY -26.5338 + XZ 0.0000 YZ -0.0000 ZZ -26.9967 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5413 XYZ 0.0071 + YYZ -1.5584 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0218 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.2907 XXXY -23.9213 XXYY -57.1273 + XYYY -27.4285 YYYY -63.4911 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.3138 XYZZ -10.2069 YYZZ -31.9244 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.3508 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0015976 0.0029975 -0.0029975 0.0015976 0.0000119 0.0000186 + 2 0.0035800 -0.0065240 0.0065240 -0.0035801 -0.0000023 -0.0000184 + 3 -0.0010556 0.0011063 0.0011062 -0.0010555 -0.0000175 0.0000115 + 7 8 9 10 11 12 + 1 0.0000030 -0.0000021 -0.0000138 0.0000138 0.0000021 -0.0000030 + 2 -0.0000065 0.0000077 -0.0000203 0.0000203 -0.0000077 0.0000065 + 3 0.0000082 -0.0000513 -0.0000018 -0.0000018 -0.0000513 0.0000082 + 13 14 + 1 -0.0000119 -0.0000186 + 2 0.0000023 0.0000184 + 3 -0.0000175 0.0000115 + Max gradient component = 6.524E-03 + RMS gradient = 1.816E-03 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4626010089 0.2648529265 -0.5845763822 + 2 C 0.7088697400 0.3198594786 0.7594078377 + 3 C -0.7088635568 -0.3198282063 0.7594144189 + 4 C -1.4625952838 -0.2648482948 -0.5845706333 + 5 H 2.4563148631 0.6868235397 -0.4660453626 + 6 H 0.9443279670 0.8351152004 -1.3478564840 + 7 H 1.5707644425 -0.7572324067 -0.9353899777 + 8 H 0.6203215097 1.3661356410 1.0470904008 + 9 H 1.3079193829 -0.1654598641 1.5271325599 + 10 H -1.3079129381 0.1655063542 1.5271297251 + 11 H -0.6203152283 -1.3660986661 1.0471176910 + 12 H -1.5707588372 0.7572300842 -0.9354044518 + 13 H -2.4563090971 -0.6868165584 -0.4660309104 + 14 H -0.9443225023 -0.8351256987 -1.3478396080 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461312719 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003960 0.018844 0.070407 0.082711 0.083761 0.111805 + 0.141090 0.163046 0.168418 0.207365 0.249208 0.342202 + 0.348316 0.349984 0.352492 0.355823 0.366649 0.472065 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000012 + Step Taken. Stepsize is 0.001880 + + Maximum Tolerance Cnvgd? + Gradient 0.000066 0.000300 YES + Displacement 0.001481 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002042 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4624815289 0.2648983856 -0.5846258661 + 2 C 0.7088125969 0.3198892975 0.7593710601 + 3 C -0.7088064136 -0.3198580259 0.7593776419 + 4 C -1.4624758037 -0.2648937549 -0.5846201165 + 5 H 2.4562542687 0.6866471085 -0.4659223423 + 6 H 0.9443311965 0.8354778176 -1.3478008312 + 7 H 1.5704034073 -0.7571180174 -0.9356728197 + 8 H 0.6202943183 1.3660669538 1.0474332240 + 9 H 1.3079925846 -0.1654586955 1.5269801645 + 10 H -1.3079861398 0.1655051825 1.5269773298 + 11 H -0.6202880368 -1.3660299720 1.0474605127 + 12 H -1.5703978022 0.7571156893 -0.9356872917 + 13 H -2.4562485026 -0.6866401247 -0.4659078937 + 14 H -0.9443257319 -0.8354883148 -1.3477839481 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.39716315 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541872 + C ( 3) 2.619690 1.555288 + C ( 4) 2.972550 2.619690 1.541872 + H ( 5) 1.086069 2.165504 3.540060 4.034348 + H ( 6) 1.084655 2.182080 2.916825 2.754266 1.756636 + H ( 7) 1.086001 2.185282 2.873881 3.092552 1.757798 1.760164 + H ( 8) 2.141371 1.088716 2.166063 3.108305 2.474390 2.474605 + H ( 9) 2.160545 1.088027 2.163453 3.484858 2.452804 3.065696 + H ( 10) 3.484858 2.163453 1.088027 2.160545 4.291007 3.712970 + H ( 11) 3.108305 2.166063 1.088716 2.141371 3.996114 3.609979 + H ( 12) 3.092552 2.873881 2.185282 1.086001 4.054574 2.549478 + H ( 13) 4.034348 3.540060 2.165504 1.086069 5.100843 3.828645 + H ( 14) 2.754266 2.916825 2.182080 1.084655 3.828645 2.521736 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056686 + H ( 9) 2.546287 1.745985 + H ( 10) 3.898847 2.321546 2.636832 + H ( 11) 3.017072 3.000566 2.321546 1.745985 + H ( 12) 3.486766 3.017072 3.898847 2.546287 3.056686 + H ( 13) 4.054574 3.996114 4.291007 2.452804 2.474390 1.757798 + H ( 14) 2.549478 3.609979 3.712970 3.065696 2.474605 1.760164 + H ( 13) + H ( 14) 1.756636 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000168 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3339050864 1.82e-01 + 2 -155.4366041704 1.09e-02 + 3 -155.4598015608 2.83e-03 + 4 -155.4612909338 3.51e-04 + 5 -155.4613127071 1.84e-05 + 6 -155.4613127808 2.37e-06 + 7 -155.4613127818 4.23e-07 + 8 -155.4613127818 6.34e-08 + 9 -155.4613127819 7.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4613127819 + Total energy in the final basis set = -155.4613127819 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0255 -0.9373 -0.8447 -0.7410 + -0.6038 -0.5838 -0.5422 -0.5012 -0.5011 -0.4805 -0.4250 -0.4224 + -0.4183 + -- Virtual -- + 0.6107 0.6172 0.6254 0.6791 0.6903 0.7273 0.7301 0.7452 + 0.7813 0.7921 0.7975 0.8140 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178565 + 2 C -0.096071 + 3 C -0.096071 + 4 C -0.178565 + 5 H 0.057444 + 6 H 0.058574 + 7 H 0.055596 + 8 H 0.050272 + 9 H 0.052750 + 10 H 0.052750 + 11 H 0.050272 + 12 H 0.055596 + 13 H 0.057444 + 14 H 0.058574 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9263 XY -0.1006 YY -26.5338 + XZ 0.0000 YZ -0.0000 ZZ -26.9965 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5397 XYZ 0.0082 + YYZ -1.5576 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0195 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.2541 XXXY -23.9253 XXYY -57.1236 + XYYY -27.4309 YYYY -63.4945 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.3090 XYZZ -10.2072 YYZZ -31.9229 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.3567 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0015771 0.0029396 -0.0029396 0.0015771 -0.0000046 0.0000003 + 2 0.0035000 -0.0064976 0.0064976 -0.0035000 -0.0000011 -0.0000001 + 3 -0.0010380 0.0010452 0.0010450 -0.0010379 0.0000002 -0.0000052 + 7 8 9 10 11 12 + 1 0.0000016 -0.0000023 -0.0000033 0.0000033 0.0000023 -0.0000016 + 2 0.0000051 -0.0000016 -0.0000013 0.0000013 0.0000016 -0.0000051 + 3 -0.0000006 -0.0000008 -0.0000007 -0.0000007 -0.0000008 -0.0000006 + 13 14 + 1 0.0000046 -0.0000003 + 2 0.0000011 0.0000001 + 3 0.0000002 -0.0000052 + Max gradient component = 6.498E-03 + RMS gradient = 1.796E-03 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4624815289 0.2648983856 -0.5846258661 + 2 C 0.7088125969 0.3198892975 0.7593710601 + 3 C -0.7088064136 -0.3198580259 0.7593776419 + 4 C -1.4624758037 -0.2648937549 -0.5846201165 + 5 H 2.4562542687 0.6866471085 -0.4659223423 + 6 H 0.9443311965 0.8354778176 -1.3478008312 + 7 H 1.5704034073 -0.7571180174 -0.9356728197 + 8 H 0.6202943183 1.3660669538 1.0474332240 + 9 H 1.3079925846 -0.1654586955 1.5269801645 + 10 H -1.3079861398 0.1655051825 1.5269773298 + 11 H -0.6202880368 -1.3660299720 1.0474605127 + 12 H -1.5703978022 0.7571156893 -0.9356872917 + 13 H -2.4562485026 -0.6866401247 -0.4659078937 + 14 H -0.9443257319 -0.8354883148 -1.3477839481 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461312782 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003821 0.018516 0.068498 0.082886 0.083752 0.111869 + 0.141317 0.166600 0.168667 0.210126 0.248767 0.342697 + 0.348461 0.350056 0.352724 0.361445 0.366864 0.465740 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000000 + Step Taken. Stepsize is 0.000596 + + Maximum Tolerance Cnvgd? + Gradient 0.000014 0.000300 YES + Displacement 0.000378 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541872 + C ( 3) 2.619690 1.555288 + C ( 4) 2.972550 2.619690 1.541872 + H ( 5) 1.086069 2.165504 3.540060 4.034348 + H ( 6) 1.084655 2.182080 2.916825 2.754266 1.756636 + H ( 7) 1.086001 2.185282 2.873881 3.092552 1.757798 1.760164 + H ( 8) 2.141371 1.088716 2.166063 3.108305 2.474390 2.474605 + H ( 9) 2.160545 1.088027 2.163453 3.484858 2.452804 3.065696 + H ( 10) 3.484858 2.163453 1.088027 2.160545 4.291007 3.712970 + H ( 11) 3.108305 2.166063 1.088716 2.141371 3.996114 3.609979 + H ( 12) 3.092552 2.873881 2.185282 1.086001 4.054574 2.549478 + H ( 13) 4.034348 3.540060 2.165504 1.086069 5.100843 3.828645 + H ( 14) 2.754266 2.916825 2.182080 1.084655 3.828645 2.521736 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056686 + H ( 9) 2.546287 1.745985 + H ( 10) 3.898847 2.321546 2.636832 + H ( 11) 3.017072 3.000566 2.321546 1.745985 + H ( 12) 3.486766 3.017072 3.898847 2.546287 3.056686 + H ( 13) 4.054574 3.996114 4.291007 2.452804 2.474390 1.757798 + H ( 14) 2.549478 3.609979 3.712970 3.065696 2.474605 1.760164 + H ( 13) + H ( 14) 1.756636 + + Final energy is -155.461312781852 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4624815289 0.2648983856 -0.5846258661 + 2 C 0.7088125969 0.3198892975 0.7593710601 + 3 C -0.7088064136 -0.3198580259 0.7593776419 + 4 C -1.4624758037 -0.2648937549 -0.5846201165 + 5 H 2.4562542687 0.6866471085 -0.4659223423 + 6 H 0.9443311965 0.8354778176 -1.3478008312 + 7 H 1.5704034073 -0.7571180174 -0.9356728197 + 8 H 0.6202943183 1.3660669538 1.0474332240 + 9 H 1.3079925846 -0.1654586955 1.5269801645 + 10 H -1.3079861398 0.1655051825 1.5269773298 + 11 H -0.6202880368 -1.3660299720 1.0474605127 + 12 H -1.5703978022 0.7571156893 -0.9356872917 + 13 H -2.4562485026 -0.6866401247 -0.4659078937 + 14 H -0.9443257319 -0.8354883148 -1.3477839481 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088027 +H 1 1.088716 2 106.663935 +C 1 1.541872 2 109.260952 3 116.196517 0 +H 4 1.084655 1 111.164497 2 -173.703087 0 +H 4 1.086001 1 111.340038 2 65.365806 0 +H 4 1.086069 1 109.763728 2 -54.228298 0 +C 1 1.555288 2 108.570077 3 -117.014002 0 +H 8 1.088027 1 108.570077 2 83.810447 0 +H 8 1.088716 1 108.732827 2 -31.870431 0 +C 8 1.541872 1 115.522633 2 -153.094781 0 +H 11 1.084655 8 111.164497 1 63.567935 0 +H 11 1.086001 8 111.340038 1 -57.363173 0 +H 11 1.086069 8 109.763728 1 -176.957276 0 +$end + +PES scan, value: -30.0000 energy: -155.4613127819 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541872 + C ( 3) 2.619690 1.555288 + C ( 4) 2.972550 2.619690 1.541872 + H ( 5) 1.086069 2.165504 3.540060 4.034348 + H ( 6) 1.084655 2.182080 2.916825 2.754266 1.756636 + H ( 7) 1.086001 2.185282 2.873881 3.092552 1.757798 1.760164 + H ( 8) 2.141371 1.088716 2.166063 3.108305 2.474390 2.474605 + H ( 9) 2.160545 1.088027 2.163453 3.484858 2.452804 3.065696 + H ( 10) 3.484858 2.163453 1.088027 2.160545 4.291007 3.712970 + H ( 11) 3.108305 2.166063 1.088716 2.141371 3.996114 3.609979 + H ( 12) 3.092552 2.873881 2.185282 1.086001 4.054574 2.549478 + H ( 13) 4.034348 3.540060 2.165504 1.086069 5.100843 3.828645 + H ( 14) 2.754266 2.916825 2.182080 1.084655 3.828645 2.521736 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056686 + H ( 9) 2.546287 1.745985 + H ( 10) 3.898847 2.321546 2.636832 + H ( 11) 3.017072 3.000566 2.321546 1.745985 + H ( 12) 3.486766 3.017072 3.898847 2.546287 3.056686 + H ( 13) 4.054574 3.996114 4.291007 2.452804 2.474390 1.757798 + H ( 14) 2.549478 3.609979 3.712970 3.065696 2.474605 1.760164 + H ( 13) + H ( 14) 1.756636 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000168 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3339051031 1.82e-01 + 2 -155.4366041872 1.09e-02 + 3 -155.4598015776 2.83e-03 + 4 -155.4612909506 3.51e-04 + 5 -155.4613127239 1.84e-05 + 6 -155.4613127975 2.37e-06 + 7 -155.4613127986 4.23e-07 + 8 -155.4613127986 6.34e-08 + 9 -155.4613127986 7.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.65s wall 0.00s + SCF energy in the final basis set = -155.4613127986 + Total energy in the final basis set = -155.4613127986 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0255 -0.9373 -0.8447 -0.7410 + -0.6038 -0.5838 -0.5422 -0.5012 -0.5011 -0.4805 -0.4250 -0.4224 + -0.4183 + -- Virtual -- + 0.6107 0.6172 0.6254 0.6791 0.6903 0.7273 0.7301 0.7452 + 0.7813 0.7921 0.7975 0.8140 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178565 + 2 C -0.096071 + 3 C -0.096071 + 4 C -0.178565 + 5 H 0.057444 + 6 H 0.058574 + 7 H 0.055596 + 8 H 0.050272 + 9 H 0.052750 + 10 H 0.052750 + 11 H 0.050272 + 12 H 0.055596 + 13 H 0.057444 + 14 H 0.058574 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9263 XY -0.1006 YY -26.5338 + XZ 0.0000 YZ -0.0000 ZZ -26.9965 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5397 XYZ 0.0082 + YYZ -1.5576 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0195 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.2541 XXXY -23.9253 XXYY -57.1236 + XYYY -27.4309 YYYY -63.4945 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.3090 XYZZ -10.2072 YYZZ -31.9229 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.3567 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0015771 0.0029396 -0.0029396 0.0015771 -0.0000046 0.0000003 + 2 0.0035000 -0.0064976 0.0064976 -0.0035000 -0.0000011 -0.0000001 + 3 -0.0010380 0.0010452 0.0010450 -0.0010379 0.0000002 -0.0000052 + 7 8 9 10 11 12 + 1 0.0000016 -0.0000023 -0.0000033 0.0000033 0.0000023 -0.0000016 + 2 0.0000051 -0.0000016 -0.0000013 0.0000013 0.0000016 -0.0000051 + 3 -0.0000006 -0.0000008 -0.0000007 -0.0000007 -0.0000008 -0.0000006 + 13 14 + 1 0.0000046 -0.0000003 + 2 0.0000011 0.0000001 + 3 0.0000002 -0.0000052 + Max gradient component = 6.498E-03 + RMS gradient = 1.796E-03 + Gradient time: CPU 1.68 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4624815289 0.2648983856 -0.5846258661 + 2 C 0.7088125969 0.3198892975 0.7593710601 + 3 C -0.7088064136 -0.3198580259 0.7593776419 + 4 C -1.4624758037 -0.2648937549 -0.5846201165 + 5 H 2.4562542687 0.6866471085 -0.4659223423 + 6 H 0.9443311965 0.8354778176 -1.3478008312 + 7 H 1.5704034073 -0.7571180174 -0.9356728197 + 8 H 0.6202943183 1.3660669538 1.0474332240 + 9 H 1.3079925846 -0.1654586955 1.5269801645 + 10 H -1.3079861398 0.1655051825 1.5269773298 + 11 H -0.6202880368 -1.3660299720 1.0474605127 + 12 H -1.5703978022 0.7571156893 -0.9356872917 + 13 H -2.4562485026 -0.6866401247 -0.4659078937 + 14 H -0.9443257319 -0.8354883148 -1.3477839481 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461312799 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -15.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.052957 0.066485 0.077897 + 0.077908 0.082567 0.082567 0.083940 0.083940 0.107010 + 0.107012 0.123748 0.134514 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.220058 0.220060 0.272065 + 0.283538 0.283538 0.349614 0.349614 0.350416 0.350416 + 0.352708 0.352708 0.352789 0.352789 0.354377 0.354377 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03727426 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.02928990 + Step Taken. Stepsize is 0.253276 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253276 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.809272 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4150583883 0.3142827138 -0.5965289635 + 2 C 0.7309072376 0.2655470616 0.7843639812 + 3 C -0.7309010456 -0.2655152947 0.7843694938 + 4 C -1.4150526673 -0.3142783191 -0.5965222515 + 5 H 2.4276606029 0.6926736001 -0.4915636894 + 6 H 0.8802592234 0.9695166657 -1.2755905125 + 7 H 1.4696289255 -0.6730300218 -1.0455809248 + 8 H 0.7215853787 1.3159456679 1.0705172738 + 9 H 1.2861752729 -0.2663582990 1.5541447723 + 10 H -1.2861688185 0.2664053244 1.5541399307 + 11 H -0.7215790890 -1.3159082286 1.0705436043 + 12 H -1.4696233578 0.6730255152 -1.0455937648 + 13 H -2.4276548462 -0.6926671246 -0.4915491315 + 14 H -0.8802537342 -0.9695257314 -1.2755709947 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.79017909 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541851 + C ( 3) 2.616904 1.555285 + C ( 4) 2.899072 2.616904 1.541851 + H ( 5) 1.086076 2.165502 3.538735 3.973841 + H ( 6) 1.084650 2.182038 2.892158 2.716196 1.756642 + H ( 7) 1.086007 2.185254 2.890868 2.941385 1.757813 1.760176 + H ( 8) 2.064770 1.088718 2.166245 3.162574 2.395675 2.376849 + H ( 9) 2.231401 1.088030 2.158970 3.453158 2.531334 3.114411 + H ( 10) 3.453158 2.158970 1.088030 2.231401 4.261354 3.632513 + H ( 11) 3.162574 2.166245 1.088718 2.064770 4.048739 3.646011 + H ( 12) 2.941385 2.890868 2.185254 1.086007 3.936516 2.379654 + H ( 13) 3.973841 3.538735 2.165502 1.086076 5.049085 3.784161 + H ( 14) 2.716196 2.892158 2.182038 1.084650 3.784161 2.619025 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 2.998911 + H ( 9) 2.637728 1.748240 + H ( 10) 3.903269 2.316571 2.626936 + H ( 11) 3.113305 3.001563 2.316571 1.748240 + H ( 12) 3.232811 3.113305 3.903269 2.637728 2.998911 + H ( 13) 3.936516 4.048739 4.261354 2.531334 2.395675 1.757813 + H ( 14) 2.379654 3.646011 3.632513 3.114411 2.376849 1.760176 + H ( 13) + H ( 14) 1.756642 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000179 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3393589165 1.82e-01 + 2 -155.4292024996 1.09e-02 + 3 -155.4523920450 2.83e-03 + 4 -155.4538840381 3.47e-04 + 5 -155.4539052548 1.88e-05 + 6 -155.4539053331 2.33e-06 + 7 -155.4539053342 5.14e-07 + 8 -155.4539053343 8.76e-08 + 9 -155.4539053343 9.47e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.25s wall 0.00s + SCF energy in the final basis set = -155.4539053343 + Total energy in the final basis set = -155.4539053343 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0371 -11.0367 -11.0314 -11.0314 -1.0263 -0.9365 -0.8461 -0.7393 + -0.6051 -0.5839 -0.5423 -0.5056 -0.4982 -0.4820 -0.4270 -0.4189 + -0.4116 + -- Virtual -- + 0.6020 0.6184 0.6230 0.6661 0.7037 0.7203 0.7230 0.7495 + 0.7801 0.7982 0.8056 0.8175 0.8529 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177053 + 2 C -0.097877 + 3 C -0.097877 + 4 C -0.177053 + 5 H 0.057178 + 6 H 0.060361 + 7 H 0.053650 + 8 H 0.048780 + 9 H 0.054960 + 10 H 0.054960 + 11 H 0.048780 + 12 H 0.053650 + 13 H 0.057178 + 14 H 0.060361 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0261 + Tot 0.0261 + Quadrupole Moments (Debye-Ang) + XX -27.0365 XY 0.0120 YY -26.5036 + XZ -0.0000 YZ -0.0000 ZZ -26.9326 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6746 XYZ -0.0747 + YYZ -1.8766 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0094 + Hexadecapole Moments (Debye-Ang^3) + XXXX -266.0767 XXXY -25.5904 XXYY -55.5730 + XYYY -28.8172 YYYY -63.8274 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -69.2291 XYZZ -11.1247 YYZZ -32.5625 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -138.9396 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0092970 0.0103674 -0.0103674 0.0092970 -0.0001124 0.0008100 + 2 0.0186282 -0.0264222 0.0264223 -0.0186282 -0.0000353 0.0000241 + 3 -0.0023916 0.0055341 0.0055335 -0.0023912 0.0000386 -0.0021079 + 7 8 9 10 11 12 + 1 -0.0016617 0.0044096 -0.0068763 0.0068763 -0.0044096 0.0016617 + 2 -0.0007600 0.0017552 0.0016781 -0.0016779 -0.0017554 0.0007600 + 3 0.0019848 -0.0108369 0.0077790 0.0077790 -0.0108369 0.0019848 + 13 14 + 1 0.0001124 -0.0008100 + 2 0.0000353 -0.0000241 + 3 0.0000386 -0.0021079 + Max gradient component = 2.642E-02 + RMS gradient = 8.559E-03 + Gradient time: CPU 1.44 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4150583883 0.3142827138 -0.5965289635 + 2 C 0.7309072376 0.2655470616 0.7843639812 + 3 C -0.7309010456 -0.2655152947 0.7843694938 + 4 C -1.4150526673 -0.3142783191 -0.5965222515 + 5 H 2.4276606029 0.6926736001 -0.4915636894 + 6 H 0.8802592234 0.9695166657 -1.2755905125 + 7 H 1.4696289255 -0.6730300218 -1.0455809248 + 8 H 0.7215853787 1.3159456679 1.0705172738 + 9 H 1.2861752729 -0.2663582990 1.5541447723 + 10 H -1.2861688185 0.2664053244 1.5541399307 + 11 H -0.7215790890 -1.3159082286 1.0705436043 + 12 H -1.4696233578 0.6730255152 -1.0455937648 + 13 H -2.4276548462 -0.6926671246 -0.4915491315 + 14 H -0.8802537342 -0.9695257314 -1.2755709947 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.453905334 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.488 -15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.933379 0.045000 0.045003 0.059342 0.066485 0.077908 + 0.078425 0.082567 0.082589 0.083940 0.084288 0.107012 + 0.107016 0.134514 0.148972 0.160000 0.179863 0.220060 + 0.237107 0.275109 0.283538 0.285230 0.349614 0.349855 + 0.350416 0.350978 0.352708 0.352712 0.352789 0.352805 + 0.354377 0.354707 1.083915 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00058017 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00418898 + Step Taken. Stepsize is 0.161195 + + Maximum Tolerance Cnvgd? + Gradient 0.027607 0.000300 NO + Displacement 0.115504 0.001200 NO + Energy change 0.007407 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.239042 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4415198138 0.3166266271 -0.5953501176 + 2 C 0.7356259590 0.2593279099 0.7764769906 + 3 C -0.7356197698 -0.2592962993 0.7764823816 + 4 C -1.4415140924 -0.3166222090 -0.5953433501 + 5 H 2.4516028133 0.6964537697 -0.4718356569 + 6 H 0.9099271991 0.9832138857 -1.2644431749 + 7 H 1.5092408170 -0.6595706439 -1.0668314870 + 8 H 0.7111005997 1.3004295298 1.0977478390 + 9 H 1.3095830930 -0.2821927197 1.5239975629 + 10 H -1.3095766488 0.2822391475 1.5239924155 + 11 H -0.7110943008 -1.3003915508 1.0977738586 + 12 H -1.5092352565 0.6595657159 -1.0668440466 + 13 H -2.4515970501 -0.6964469031 -0.4718210160 + 14 H -0.9099217058 -0.9832227304 -1.2644233755 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.26012769 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543852 + C ( 3) 2.636958 1.559979 + C ( 4) 2.951760 2.636958 1.543852 + H ( 5) 1.086182 2.166550 3.553891 4.024666 + H ( 6) 1.083796 2.172498 2.901212 2.768853 1.757049 + H ( 7) 1.086205 2.200146 2.932137 3.007801 1.755240 1.759821 + H ( 8) 2.089967 1.089821 2.151501 3.180435 2.420274 2.391674 + H ( 9) 2.206270 1.086949 2.177650 3.472942 2.499061 3.088103 + H ( 10) 3.472942 2.177650 1.086949 2.206270 4.278011 3.632208 + H ( 11) 3.180435 2.151501 1.089821 2.089967 4.056318 3.663691 + H ( 12) 3.007801 2.932137 2.200146 1.086205 4.005451 2.448702 + H ( 13) 4.024666 3.553891 2.166550 1.086182 5.097209 3.840489 + H ( 14) 2.768853 2.901212 2.172498 1.083796 3.840489 2.679314 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.027215 + H ( 9) 2.625771 1.744868 + H ( 10) 3.942728 2.302506 2.679287 + H ( 11) 3.166395 2.964272 2.302506 1.744868 + H ( 12) 3.294134 3.166395 3.942728 2.625771 3.027215 + H ( 13) 4.005451 4.056318 4.278011 2.499061 2.420274 1.755240 + H ( 14) 2.448702 3.663691 3.632208 3.088103 2.391674 1.759821 + H ( 13) + H ( 14) 1.757049 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000176 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3256030865 1.81e-01 + 2 -155.4314967425 1.09e-02 + 3 -155.4547743511 2.84e-03 + 4 -155.4562746028 3.51e-04 + 5 -155.4562963949 1.87e-05 + 6 -155.4562964715 2.40e-06 + 7 -155.4562964726 4.65e-07 + 8 -155.4562964726 7.36e-08 + 9 -155.4562964727 8.88e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4562964727 + Total energy in the final basis set = -155.4562964727 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0319 -11.0318 -1.0242 -0.9373 -0.8456 -0.7398 + -0.6045 -0.5827 -0.5414 -0.5019 -0.5002 -0.4824 -0.4266 -0.4218 + -0.4119 + -- Virtual -- + 0.6008 0.6136 0.6245 0.6737 0.6973 0.7176 0.7258 0.7507 + 0.7801 0.7956 0.8010 0.8188 0.8514 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177608 + 2 C -0.097309 + 3 C -0.097309 + 4 C -0.177608 + 5 H 0.057716 + 6 H 0.059619 + 7 H 0.054582 + 8 H 0.048689 + 9 H 0.054312 + 10 H 0.054312 + 11 H 0.048689 + 12 H 0.054582 + 13 H 0.057716 + 14 H 0.059619 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0255 + Tot 0.0255 + Quadrupole Moments (Debye-Ang) + XX -26.9155 XY -0.0538 YY -26.5339 + XZ 0.0000 YZ -0.0000 ZZ -26.9699 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6317 XYZ -0.0067 + YYZ -1.7645 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9706 + Hexadecapole Moments (Debye-Ang^3) + XXXX -273.1600 XXXY -26.0363 XXYY -56.8695 + XYYY -29.2267 YYYY -63.7121 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.2792 XYZZ -11.3034 YYZZ -32.2008 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -138.2460 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0039193 0.0108441 -0.0108441 0.0039193 0.0002290 0.0001654 + 2 0.0123862 -0.0269530 0.0269531 -0.0123862 -0.0003697 -0.0002464 + 3 -0.0022803 0.0043550 0.0043545 -0.0022800 -0.0003269 0.0004227 + 7 8 9 10 11 12 + 1 0.0001475 -0.0002434 -0.0026925 0.0026925 0.0002434 -0.0001475 + 2 0.0000090 0.0018526 0.0030630 -0.0030629 -0.0018528 -0.0000090 + 3 -0.0001357 -0.0063894 0.0043548 0.0043549 -0.0063894 -0.0001357 + 13 14 + 1 -0.0002290 -0.0001654 + 2 0.0003697 0.0002464 + 3 -0.0003269 0.0004226 + Max gradient component = 2.695E-02 + RMS gradient = 7.295E-03 + Gradient time: CPU 1.37 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4415198138 0.3166266271 -0.5953501176 + 2 C 0.7356259590 0.2593279099 0.7764769906 + 3 C -0.7356197698 -0.2592962993 0.7764823816 + 4 C -1.4415140924 -0.3166222090 -0.5953433501 + 5 H 2.4516028133 0.6964537697 -0.4718356569 + 6 H 0.9099271991 0.9832138857 -1.2644431749 + 7 H 1.5092408170 -0.6595706439 -1.0668314870 + 8 H 0.7111005997 1.3004295298 1.0977478390 + 9 H 1.3095830930 -0.2821927197 1.5239975629 + 10 H -1.3095766488 0.2822391475 1.5239924155 + 11 H -0.7110943008 -1.3003915508 1.0977738586 + 12 H -1.5092352565 0.6595657159 -1.0668440466 + 13 H -2.4515970501 -0.6964469031 -0.4718210160 + 14 H -0.9099217058 -0.9832227304 -1.2644233755 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.456296473 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.002 -15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.919279 0.034821 0.045000 0.045018 0.077908 0.078172 + 0.082567 0.082585 0.083940 0.084394 0.106952 0.107012 + 0.133675 0.134514 0.159884 0.160000 0.178704 0.220060 + 0.253982 0.278650 0.283538 0.316447 0.349614 0.349902 + 0.350416 0.351488 0.352708 0.352721 0.352789 0.352855 + 0.354377 0.361878 1.111296 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000027 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00266315 + Step Taken. Stepsize is 0.260899 + + Maximum Tolerance Cnvgd? + Gradient 0.007594 0.000300 NO + Displacement 0.165535 0.001200 NO + Energy change -0.002391 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.216488 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4337536428 0.3228059860 -0.5973933105 + 2 C 0.7329792631 0.2631116958 0.7738947123 + 3 C -0.7329730749 -0.2630801365 0.7739001774 + 4 C -1.4337479221 -0.3228016085 -0.5973864229 + 5 H 2.4462423168 0.6941924705 -0.4689069785 + 6 H 0.9079819765 0.9996756375 -1.2625651384 + 7 H 1.4906866318 -0.6511115931 -1.0746789989 + 8 H 0.7103196488 1.2865990160 1.1485014647 + 9 H 1.3329033069 -0.3037582843 1.4809102348 + 10 H -1.3328968776 0.3038038580 1.4809046677 + 11 H -0.7103133330 -1.2865600311 1.1485272096 + 12 H -1.4906810736 0.6511065096 -1.0746913967 + 13 H -2.4462365524 -0.6941855455 -0.4688923841 + 14 H -0.9079764825 -0.9996844451 -1.2625450129 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.41986672 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541129 + C ( 3) 2.630288 1.557528 + C ( 4) 2.939281 2.630288 1.541129 + H ( 5) 1.086080 2.160013 3.545187 4.013117 + H ( 6) 1.084916 2.172630 2.904217 2.770398 1.757685 + H ( 7) 1.086075 2.197077 2.917615 2.981260 1.757808 1.760666 + H ( 8) 2.121415 1.090124 2.150564 3.199269 2.445482 2.436111 + H ( 9) 2.173039 1.086794 2.183887 3.460352 2.457075 3.066946 + H ( 10) 3.460352 2.183887 1.086794 2.173039 4.270370 3.610042 + H ( 11) 3.199269 2.150564 1.090124 2.121415 4.062428 3.695825 + H ( 12) 2.981260 2.917615 2.197077 1.086075 3.983491 2.431128 + H ( 13) 4.013117 3.545187 2.160013 1.086080 5.085661 3.840555 + H ( 14) 2.770398 2.904217 2.172630 1.084916 3.840555 2.700953 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.050611 + H ( 9) 2.583909 1.739926 + H ( 10) 3.926257 2.291530 2.734158 + H ( 11) 3.192310 2.939276 2.291530 1.739926 + H ( 12) 3.253356 3.192310 3.926257 2.583909 3.050611 + H ( 13) 3.983491 4.062428 4.270370 2.457075 2.445482 1.757808 + H ( 14) 2.431128 3.695825 3.610042 3.066946 2.436111 1.760666 + H ( 13) + H ( 14) 1.757685 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000176 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3336076840 1.82e-01 + 2 -155.4333003350 1.09e-02 + 3 -155.4565320148 2.84e-03 + 4 -155.4580255552 3.56e-04 + 5 -155.4580480358 1.85e-05 + 6 -155.4580481100 2.37e-06 + 7 -155.4580481110 4.28e-07 + 8 -155.4580481111 6.29e-08 + 9 -155.4580481111 7.94e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 1.00s + SCF energy in the final basis set = -155.4580481111 + Total energy in the final basis set = -155.4580481111 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0373 -11.0317 -11.0316 -1.0250 -0.9376 -0.8454 -0.7397 + -0.6054 -0.5837 -0.5398 -0.5016 -0.5000 -0.4833 -0.4257 -0.4237 + -0.4127 + -- Virtual -- + 0.6014 0.6126 0.6270 0.6760 0.6974 0.7214 0.7242 0.7466 + 0.7819 0.7966 0.7986 0.8215 0.8548 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177606 + 2 C -0.097190 + 3 C -0.097190 + 4 C -0.177606 + 5 H 0.057578 + 6 H 0.058593 + 7 H 0.055688 + 8 H 0.049534 + 9 H 0.053404 + 10 H 0.053404 + 11 H 0.049534 + 12 H 0.055688 + 13 H 0.057578 + 14 H 0.058593 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0292 + Tot 0.0292 + Quadrupole Moments (Debye-Ang) + XX -26.8824 XY -0.1116 YY -26.5300 + XZ 0.0000 YZ -0.0000 ZZ -27.0173 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5397 XYZ 0.0642 + YYZ -1.6201 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9983 + Hexadecapole Moments (Debye-Ang^3) + XXXX -271.2010 XXXY -26.4391 XXYY -56.6742 + XYYY -29.4732 YYYY -64.1033 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.0797 XYZZ -11.2922 YYZZ -31.9661 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -138.5888 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0020061 0.0062134 -0.0062134 0.0020061 -0.0000848 -0.0007634 + 2 0.0044315 -0.0199692 0.0199692 -0.0044315 -0.0000086 0.0004251 + 3 -0.0001723 -0.0000714 -0.0000718 -0.0001722 0.0004796 0.0005391 + 7 8 9 10 11 12 + 1 0.0001564 -0.0019858 0.0005501 -0.0005501 0.0019858 -0.0001564 + 2 0.0000627 0.0011794 0.0032473 -0.0032473 -0.0011794 -0.0000627 + 3 -0.0009216 -0.0012110 0.0013577 0.0013577 -0.0012110 -0.0009216 + 13 14 + 1 0.0000848 0.0007634 + 2 0.0000086 -0.0004250 + 3 0.0004796 0.0005391 + Max gradient component = 1.997E-02 + RMS gradient = 4.795E-03 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4337536428 0.3228059860 -0.5973933105 + 2 C 0.7329792631 0.2631116958 0.7738947123 + 3 C -0.7329730749 -0.2630801365 0.7739001774 + 4 C -1.4337479221 -0.3228016085 -0.5973864229 + 5 H 2.4462423168 0.6941924705 -0.4689069785 + 6 H 0.9079819765 0.9996756375 -1.2625651384 + 7 H 1.4906866318 -0.6511115931 -1.0746789989 + 8 H 0.7103196488 1.2865990160 1.1485014647 + 9 H 1.3329033069 -0.3037582843 1.4809102348 + 10 H -1.3328968776 0.3038038580 1.4809046677 + 11 H -0.7103133330 -1.2865600311 1.1485272096 + 12 H -1.4906810736 0.6511065096 -1.0746913967 + 13 H -2.4462365524 -0.6941855455 -0.4688923841 + 14 H -0.9079764825 -0.9996844451 -1.2625450129 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458048111 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.001 -15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.879735 0.018963 0.045000 0.045039 0.066485 0.078349 + 0.082567 0.082586 0.083940 0.084598 0.106958 0.107012 + 0.134514 0.144969 0.159981 0.160000 0.161770 0.207103 + 0.220060 0.259675 0.278960 0.283538 0.317689 0.349614 + 0.350054 0.350416 0.352331 0.352708 0.352724 0.352789 + 0.354055 0.354377 0.361687 1.181085 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001649 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00118563 + Step Taken. Stepsize is 0.224158 + + Maximum Tolerance Cnvgd? + Gradient 0.006552 0.000300 NO + Displacement 0.140505 0.001200 NO + Energy change -0.001752 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.208924 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4430002497 0.3418472719 -0.5976124693 + 2 C 0.7327729631 0.2711674671 0.7709276020 + 3 C -0.7327667759 -0.2711359666 0.7709332267 + 4 C -1.4429945291 -0.3418428987 -0.5976052012 + 5 H 2.4603041610 0.6976109112 -0.4626582546 + 6 H 0.9359672176 1.0287059731 -1.2661678815 + 7 H 1.4889936802 -0.6307825498 -1.0770022223 + 8 H 0.7240089023 1.2785594169 1.1842989137 + 9 H 1.3358916817 -0.3293251699 1.4479758279 + 10 H -1.3358852636 0.3293700908 1.4479697551 + 11 H -0.7240025740 -1.2785197224 1.1843245040 + 12 H -1.4889881229 0.6307774203 -1.0770142180 + 13 H -2.4602983945 -0.6976038625 -0.4626435877 + 14 H -0.9359617251 -1.0287148520 -1.2661471712 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.07332530 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543477 + C ( 3) 2.642466 1.562658 + C ( 4) 2.965872 2.642466 1.543477 + H ( 5) 1.086134 2.165168 3.557516 4.041586 + H ( 6) 1.084354 2.182867 2.936672 2.825746 1.754667 + H ( 7) 1.085329 2.190942 2.912118 2.984939 1.756557 1.759410 + H ( 8) 2.137659 1.088940 2.166708 3.239875 2.462659 2.472274 + H ( 9) 2.155545 1.087538 2.177411 3.450618 2.443240 3.061170 + H ( 10) 3.450618 2.177411 1.087538 2.155545 4.265812 3.607898 + H ( 11) 3.239875 2.166708 1.088940 2.137659 4.093587 3.752826 + H ( 12) 2.984939 2.912118 2.190942 1.085329 3.997350 2.464657 + H ( 13) 4.041586 3.557516 2.165168 1.086134 5.114582 3.893638 + H ( 14) 2.825746 2.936672 2.182867 1.084354 3.893638 2.781564 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056840 + H ( 9) 2.547515 1.740465 + H ( 10) 3.908621 2.283341 2.751776 + H ( 11) 3.229631 2.938604 2.283341 1.740465 + H ( 12) 3.234178 3.229631 3.908621 2.547515 3.056840 + H ( 13) 3.997350 4.093587 4.265812 2.443240 2.462659 1.756557 + H ( 14) 2.464657 3.752826 3.607898 3.061170 2.472274 1.759410 + H ( 13) + H ( 14) 1.754667 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000173 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3218303400 1.81e-01 + 2 -155.4339271589 1.09e-02 + 3 -155.4571658454 2.84e-03 + 4 -155.4586649398 3.57e-04 + 5 -155.4586874991 1.88e-05 + 6 -155.4586875754 2.62e-06 + 7 -155.4586875766 4.38e-07 + 8 -155.4586875766 6.23e-08 + 9 -155.4586875766 7.76e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4586875766 + Total energy in the final basis set = -155.4586875766 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0380 -11.0377 -11.0315 -11.0315 -1.0232 -0.9379 -0.8450 -0.7404 + -0.6053 -0.5814 -0.5401 -0.5007 -0.5005 -0.4838 -0.4244 -0.4215 + -0.4163 + -- Virtual -- + 0.6056 0.6091 0.6202 0.6771 0.6992 0.7260 0.7263 0.7395 + 0.7814 0.7939 0.7965 0.8216 0.8569 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178121 + 2 C -0.096988 + 3 C -0.096988 + 4 C -0.178121 + 5 H 0.057591 + 6 H 0.057965 + 7 H 0.056228 + 8 H 0.050594 + 9 H 0.052731 + 10 H 0.052731 + 11 H 0.050594 + 12 H 0.056228 + 13 H 0.057591 + 14 H 0.057965 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0360 + Tot 0.0360 + Quadrupole Moments (Debye-Ang) + XX -26.8507 XY -0.1079 YY -26.5089 + XZ 0.0000 YZ -0.0000 ZZ -27.0291 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5655 XYZ 0.0818 + YYZ -1.5087 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0201 + Hexadecapole Moments (Debye-Ang^3) + XXXX -273.7445 XXXY -27.9292 XXYY -57.3409 + XYYY -30.8856 YYYY -65.4280 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.6389 XYZZ -11.6198 YYZZ -31.8815 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.5230 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000964 0.0030563 -0.0030563 -0.0000964 0.0000572 0.0005359 + 2 0.0027858 -0.0086293 0.0086293 -0.0027858 0.0000766 -0.0000025 + 3 -0.0006104 0.0005677 0.0005676 -0.0006104 -0.0003711 0.0005145 + 7 8 9 10 11 12 + 1 0.0000763 -0.0004416 0.0009205 -0.0009205 0.0004416 -0.0000763 + 2 0.0004383 0.0002429 0.0013666 -0.0013666 -0.0002429 -0.0004383 + 3 -0.0002139 0.0001305 -0.0000171 -0.0000171 0.0001305 -0.0002139 + 13 14 + 1 -0.0000572 -0.0005359 + 2 -0.0000767 0.0000025 + 3 -0.0003711 0.0005145 + Max gradient component = 8.629E-03 + RMS gradient = 2.140E-03 + Gradient time: CPU 1.31 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4430002497 0.3418472719 -0.5976124693 + 2 C 0.7327729631 0.2711674671 0.7709276020 + 3 C -0.7327667759 -0.2711359666 0.7709332267 + 4 C -1.4429945291 -0.3418428987 -0.5976052012 + 5 H 2.4603041610 0.6976109112 -0.4626582546 + 6 H 0.9359672176 1.0287059731 -1.2661678815 + 7 H 1.4889936802 -0.6307825498 -1.0770022223 + 8 H 0.7240089023 1.2785594169 1.1842989137 + 9 H 1.3358916817 -0.3293251699 1.4479758279 + 10 H -1.3358852636 0.3293700908 1.4479697551 + 11 H -0.7240025740 -1.2785197224 1.1843245040 + 12 H -1.4889881229 0.6307774203 -1.0770142180 + 13 H -2.4602983945 -0.6976038625 -0.4626435877 + 14 H -0.9359617251 -1.0287148520 -1.2661471712 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458687577 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.853794 0.015866 0.045000 0.045179 0.066485 0.077908 + 0.078906 0.082567 0.082611 0.083940 0.084388 0.107012 + 0.107946 0.134514 0.144219 0.160000 0.160000 0.160000 + 0.160031 0.162263 0.210606 0.220060 0.253980 0.279502 + 0.283538 0.338892 0.349614 0.349983 0.350416 0.351645 + 0.352708 0.352727 0.352789 0.354093 0.354377 0.376734 + 1.225032 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001177 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00021256 + Step Taken. Stepsize is 0.070505 + + Maximum Tolerance Cnvgd? + Gradient 0.005816 0.000300 NO + Displacement 0.046324 0.001200 NO + Energy change -0.000639 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.111060 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4275158768 0.3424072605 -0.5994162457 + 2 C 0.7297685682 0.2738035221 0.7742700733 + 3 C -0.7297623799 -0.2737719553 0.7742757492 + 4 C -1.4275101568 -0.3424029230 -0.5994089718 + 5 H 2.4470318502 0.6944619911 -0.4717459216 + 6 H 0.9156631286 1.0288033906 -1.2657057203 + 7 H 1.4665199677 -0.6323333728 -1.0760153044 + 8 H 0.7250586011 1.2770398644 1.1963620248 + 9 H 1.3327418628 -0.3378404834 1.4420127362 + 10 H -1.3327354467 0.3378852861 1.4420064935 + 11 H -0.7250522688 -1.2769999307 1.1963875853 + 12 H -1.4665144100 0.6323282629 -1.0760273385 + 13 H -2.4470260867 -0.6944551226 -0.4717313216 + 14 H -0.9156576359 -1.0288122603 -1.2656850150 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.37934689 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542262 + C ( 3) 2.630695 1.558868 + C ( 4) 2.936007 2.630695 1.542262 + H ( 5) 1.086119 2.162985 3.547121 4.012912 + H ( 6) 1.084931 2.183136 2.926714 2.795464 1.757056 + H ( 7) 1.085720 2.188023 2.894097 2.947308 1.756966 1.760341 + H ( 8) 2.142849 1.088424 2.167874 3.237428 2.467220 2.481880 + H ( 9) 2.153869 1.087918 2.168848 3.433135 2.443310 3.061602 + H ( 10) 3.433135 2.168848 1.087918 2.153869 4.251616 3.586693 + H ( 11) 3.237428 2.167874 1.088424 2.142849 4.090409 3.751077 + H ( 12) 2.947308 2.894097 2.188023 1.085720 3.960412 2.422383 + H ( 13) 4.012912 3.547121 2.162985 1.086119 5.087327 3.861048 + H ( 14) 2.795464 2.926714 2.183136 1.084931 3.861048 2.754545 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059276 + H ( 9) 2.538718 1.742832 + H ( 10) 3.888134 2.275273 2.749795 + H ( 11) 3.222173 2.936995 2.275273 1.742832 + H ( 12) 3.194066 3.222173 3.888134 2.538718 3.059276 + H ( 13) 3.960412 4.090409 4.251616 2.443310 2.467220 1.756966 + H ( 14) 2.422383 3.751077 3.586693 3.061602 2.481880 1.760341 + H ( 13) + H ( 14) 1.757056 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3296279081 1.81e-01 + 2 -155.4340843179 1.09e-02 + 3 -155.4572517871 2.84e-03 + 4 -155.4587439708 3.55e-04 + 5 -155.4587662221 1.85e-05 + 6 -155.4587662963 2.42e-06 + 7 -155.4587662973 4.28e-07 + 8 -155.4587662974 6.16e-08 + 9 -155.4587662974 7.71e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.05s wall 0.00s + SCF energy in the final basis set = -155.4587662974 + Total energy in the final basis set = -155.4587662974 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0377 -11.0374 -11.0313 -11.0313 -1.0245 -0.9372 -0.8454 -0.7396 + -0.6064 -0.5823 -0.5395 -0.5015 -0.4995 -0.4846 -0.4241 -0.4204 + -0.4174 + -- Virtual -- + 0.6069 0.6103 0.6214 0.6759 0.7006 0.7235 0.7282 0.7383 + 0.7804 0.7948 0.7986 0.8213 0.8599 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177786 + 2 C -0.097117 + 3 C -0.097117 + 4 C -0.177786 + 5 H 0.057315 + 6 H 0.057887 + 7 H 0.056238 + 8 H 0.050987 + 9 H 0.052477 + 10 H 0.052477 + 11 H 0.050987 + 12 H 0.056238 + 13 H 0.057315 + 14 H 0.057887 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -26.8974 XY -0.1283 YY -26.4942 + XZ 0.0000 YZ -0.0000 ZZ -27.0356 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5958 XYZ 0.0897 + YYZ -1.4809 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0553 + Hexadecapole Moments (Debye-Ang^3) + XXXX -269.4987 XXXY -27.7601 XXYY -56.6508 + XYYY -30.6487 YYYY -65.5181 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.0921 XYZZ -11.5226 YYZZ -31.9284 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -139.1687 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0011730 0.0008289 -0.0008289 0.0011730 0.0000159 -0.0001418 + 2 0.0020154 -0.0047258 0.0047258 -0.0020154 -0.0001479 0.0002132 + 3 -0.0004163 0.0000305 0.0000304 -0.0004162 0.0001759 0.0000799 + 7 8 9 10 11 12 + 1 -0.0000678 -0.0004012 0.0001488 -0.0001488 0.0004012 0.0000678 + 2 -0.0000842 -0.0000603 0.0000573 -0.0000573 0.0000603 0.0000842 + 3 -0.0003323 0.0004526 0.0000098 0.0000098 0.0004526 -0.0003323 + 13 14 + 1 -0.0000159 0.0001418 + 2 0.0001479 -0.0002132 + 3 0.0001759 0.0000799 + Max gradient component = 4.726E-03 + RMS gradient = 1.181E-03 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4275158768 0.3424072605 -0.5994162457 + 2 C 0.7297685682 0.2738035221 0.7742700733 + 3 C -0.7297623799 -0.2737719553 0.7742757492 + 4 C -1.4275101568 -0.3424029230 -0.5994089718 + 5 H 2.4470318502 0.6944619911 -0.4717459216 + 6 H 0.9156631286 1.0288033906 -1.2657057203 + 7 H 1.4665199677 -0.6323333728 -1.0760153044 + 8 H 0.7250586011 1.2770398644 1.1963620248 + 9 H 1.3327418628 -0.3378404834 1.4420127362 + 10 H -1.3327354467 0.3378852861 1.4420064935 + 11 H -0.7250522688 -1.2769999307 1.1963875853 + 12 H -1.4665144100 0.6323282629 -1.0760273385 + 13 H -2.4470260867 -0.6944551226 -0.4717313216 + 14 H -0.9156576359 -1.0288122603 -1.2656850150 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458766297 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017286 0.044276 0.077763 0.082570 0.083911 0.110044 + 0.142874 0.159817 0.162141 0.208531 0.249477 0.284133 + 0.347655 0.349750 0.351933 0.352739 0.354204 0.454450 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002443 + Step Taken. Stepsize is 0.016048 + + Maximum Tolerance Cnvgd? + Gradient 0.001692 0.000300 NO + Displacement 0.012889 0.001200 NO + Energy change -0.000079 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.026917 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4308392370 0.3429326746 -0.5987715928 + 2 C 0.7308541256 0.2737224839 0.7735479401 + 3 C -0.7308479378 -0.2736909315 0.7735536145 + 4 C -1.4308335164 -0.3429283240 -0.5987643067 + 5 H 2.4496842984 0.6966096597 -0.4701653366 + 6 H 0.9194330573 1.0274595566 -1.2671938553 + 7 H 1.4718646780 -0.6325335914 -1.0732852736 + 8 H 0.7269620220 1.2780800308 1.1927001876 + 9 H 1.3327172440 -0.3370610503 1.4429295408 + 10 H -1.3327108281 0.3371058710 1.4429233133 + 11 H -0.7269556914 -1.2780401697 1.1927257688 + 12 H -1.4718591192 0.6325285360 -1.0732973094 + 13 H -2.4496785340 -0.6966027603 -0.4701506926 + 14 H -0.9194275648 -1.0274684561 -1.2671731746 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.31164865 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542086 + C ( 3) 2.633703 1.560844 + C ( 4) 2.942716 2.633703 1.542086 + H ( 5) 1.086127 2.163338 3.550226 4.019402 + H ( 6) 1.084851 2.183646 2.929346 2.801520 1.756811 + H ( 7) 1.085532 2.186593 2.896813 2.955452 1.756846 1.760215 + H ( 8) 2.139933 1.088319 2.169997 3.239305 2.463940 2.480108 + H ( 9) 2.154197 1.087827 2.170341 3.435951 2.444590 3.062269 + H ( 10) 3.435951 2.170341 1.087827 2.154197 4.253900 3.590749 + H ( 11) 3.239305 2.169997 1.088319 2.139933 4.093347 3.751950 + H ( 12) 2.955452 2.896813 2.186593 1.085532 3.968171 2.431429 + H ( 13) 4.019402 3.550226 2.163338 1.086127 5.093604 3.867633 + H ( 14) 2.801520 2.929346 2.183646 1.084851 3.867633 2.757560 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056144 + H ( 9) 2.537322 1.743053 + H ( 10) 3.890649 2.278222 2.749365 + H ( 11) 3.222778 2.940685 2.278222 1.743053 + H ( 12) 3.204043 3.222778 3.890649 2.537322 3.056144 + H ( 13) 3.968171 4.093347 4.253900 2.444590 2.463940 1.756846 + H ( 14) 2.431429 3.751950 3.590749 3.062269 2.480108 1.760215 + H ( 13) + H ( 14) 1.756811 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3280992296 1.81e-01 + 2 -155.4340903783 1.09e-02 + 3 -155.4572645114 2.84e-03 + 4 -155.4587578559 3.54e-04 + 5 -155.4587800247 1.86e-05 + 6 -155.4587800994 2.45e-06 + 7 -155.4587801005 4.32e-07 + 8 -155.4587801005 6.22e-08 + 9 -155.4587801005 7.76e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.06s wall 0.00s + SCF energy in the final basis set = -155.4587801005 + Total energy in the final basis set = -155.4587801005 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0374 -11.0314 -11.0313 -1.0242 -0.9375 -0.8451 -0.7398 + -0.6062 -0.5820 -0.5398 -0.5012 -0.4998 -0.4843 -0.4243 -0.4202 + -0.4175 + -- Virtual -- + 0.6073 0.6103 0.6200 0.6765 0.7005 0.7240 0.7286 0.7383 + 0.7806 0.7943 0.7981 0.8210 0.8594 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177899 + 2 C -0.097099 + 3 C -0.097099 + 4 C -0.177899 + 5 H 0.057385 + 6 H 0.057937 + 7 H 0.056181 + 8 H 0.050933 + 9 H 0.052562 + 10 H 0.052562 + 11 H 0.050933 + 12 H 0.056181 + 13 H 0.057385 + 14 H 0.057937 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0365 + Tot 0.0365 + Quadrupole Moments (Debye-Ang) + XX -26.8875 XY -0.1196 YY -26.4929 + XZ 0.0000 YZ -0.0000 ZZ -27.0406 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5869 XYZ 0.0847 + YYZ -1.4856 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0611 + Hexadecapole Moments (Debye-Ang^3) + XXXX -270.4609 XXXY -27.8312 XXYY -56.7962 + XYYY -30.7434 YYYY -65.5542 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.2203 XYZZ -11.5528 YYZZ -31.9206 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.9762 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010176 0.0019916 -0.0019916 0.0010176 0.0000486 0.0000274 + 2 0.0026527 -0.0049323 0.0049323 -0.0026527 -0.0001228 0.0001616 + 3 -0.0002453 0.0001988 0.0001987 -0.0002453 0.0000524 0.0000438 + 7 8 9 10 11 12 + 1 -0.0001564 -0.0000693 0.0001152 -0.0001152 0.0000693 0.0001564 + 2 0.0000184 -0.0000114 0.0001292 -0.0001292 0.0000114 -0.0000184 + 3 -0.0000257 -0.0000205 -0.0000034 -0.0000034 -0.0000205 -0.0000257 + 13 14 + 1 -0.0000486 -0.0000274 + 2 0.0001228 -0.0001616 + 3 0.0000524 0.0000438 + Max gradient component = 4.932E-03 + RMS gradient = 1.320E-03 + Gradient time: CPU 1.24 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4308392370 0.3429326746 -0.5987715928 + 2 C 0.7308541256 0.2737224839 0.7735479401 + 3 C -0.7308479378 -0.2736909315 0.7735536145 + 4 C -1.4308335164 -0.3429283240 -0.5987643067 + 5 H 2.4496842984 0.6966096597 -0.4701653366 + 6 H 0.9194330573 1.0274595566 -1.2671938553 + 7 H 1.4718646780 -0.6325335914 -1.0732852736 + 8 H 0.7269620220 1.2780800308 1.1927001876 + 9 H 1.3327172440 -0.3370610503 1.4429295408 + 10 H -1.3327108281 0.3371058710 1.4429233133 + 11 H -0.7269556914 -1.2780401697 1.1927257688 + 12 H -1.4718591192 0.6325285360 -1.0732973094 + 13 H -2.4496785340 -0.6966027603 -0.4701506926 + 14 H -0.9194275648 -1.0274684561 -1.2671731746 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458780101 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016873 0.032287 0.077712 0.082597 0.083997 0.112204 + 0.143044 0.160607 0.162300 0.211227 0.250343 0.302875 + 0.348447 0.350584 0.352121 0.352742 0.357247 0.491781 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000577 + Step Taken. Stepsize is 0.013145 + + Maximum Tolerance Cnvgd? + Gradient 0.000351 0.000300 NO + Displacement 0.010173 0.001200 NO + Energy change -0.000014 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015086 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4315862192 0.3423601464 -0.5987404570 + 2 C 0.7310251368 0.2733444209 0.7737553314 + 3 C -0.7310189488 -0.2733128643 0.7737609984 + 4 C -1.4315804988 -0.3423557951 -0.5987331823 + 5 H 2.4496295978 0.6984300667 -0.4705509131 + 6 H 0.9192574261 1.0245252723 -1.2686825549 + 7 H 1.4751353897 -0.6336608572 -1.0718510256 + 8 H 0.7272685850 1.2781430371 1.1918693233 + 9 H 1.3320370426 -0.3373732037 1.4439619402 + 10 H -1.3320306260 0.3374180449 1.4439557065 + 11 H -0.7272622545 -1.2781031924 1.1918949060 + 12 H -1.4751298308 0.6336558301 -1.0718630831 + 13 H -2.4496238332 -0.6984231749 -0.4705362334 + 14 H -0.9192519345 -1.0245342013 -1.2686619327 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.29121260 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542496 + C ( 3) 2.634326 1.560899 + C ( 4) 2.943902 2.634326 1.542496 + H ( 5) 1.086108 2.163931 3.550933 4.020380 + H ( 6) 1.084736 2.184321 2.929056 2.800649 1.756528 + H ( 7) 1.085517 2.186921 2.898836 2.959341 1.756607 1.759922 + H ( 8) 2.139635 1.088326 2.169892 3.239275 2.462973 2.481027 + H ( 9) 2.155129 1.087827 2.170132 3.436599 2.446888 3.063265 + H ( 10) 3.436599 2.170132 1.087827 2.155129 4.254012 3.591493 + H ( 11) 3.239275 2.169892 1.088326 2.139635 4.094271 3.750675 + H ( 12) 2.959341 2.898836 2.186921 1.085517 3.971084 2.434052 + H ( 13) 4.020380 3.550933 2.163931 1.086108 5.094495 3.867163 + H ( 14) 2.800649 2.929056 2.184321 1.084736 3.867163 2.752955 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055933 + H ( 9) 2.537238 1.743327 + H ( 10) 3.892616 2.277987 2.748199 + H ( 11) 3.223415 2.941098 2.277987 1.743327 + H ( 12) 3.210943 3.223415 3.892616 2.537238 3.055933 + H ( 13) 3.971084 4.094271 4.254012 2.446888 2.462973 1.756607 + H ( 14) 2.434052 3.750675 3.591493 3.063265 2.481027 1.759922 + H ( 13) + H ( 14) 1.756528 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3270939139 1.81e-01 + 2 -155.4340907582 1.09e-02 + 3 -155.4572685622 2.84e-03 + 4 -155.4587624708 3.54e-04 + 5 -155.4587846363 1.86e-05 + 6 -155.4587847112 2.47e-06 + 7 -155.4587847123 4.34e-07 + 8 -155.4587847123 6.25e-08 + 9 -155.4587847123 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.18s wall 0.00s + SCF energy in the final basis set = -155.4587847123 + Total energy in the final basis set = -155.4587847123 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0241 -0.9374 -0.8452 -0.7399 + -0.6062 -0.5819 -0.5398 -0.5012 -0.4998 -0.4843 -0.4242 -0.4202 + -0.4175 + -- Virtual -- + 0.6074 0.6101 0.6200 0.6765 0.7004 0.7243 0.7286 0.7382 + 0.7805 0.7942 0.7980 0.8209 0.8592 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177944 + 2 C -0.097072 + 3 C -0.097072 + 4 C -0.177944 + 5 H 0.057383 + 6 H 0.057983 + 7 H 0.056137 + 8 H 0.050913 + 9 H 0.052599 + 10 H 0.052599 + 11 H 0.050913 + 12 H 0.056137 + 13 H 0.057383 + 14 H 0.057983 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0364 + Tot 0.0364 + Quadrupole Moments (Debye-Ang) + XX -26.8885 XY -0.1184 YY -26.4934 + XZ 0.0000 YZ -0.0000 ZZ -27.0368 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5961 XYZ 0.0815 + YYZ -1.4862 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0683 + Hexadecapole Moments (Debye-Ang^3) + XXXX -270.7018 XXXY -27.7845 XXYY -56.8044 + XYYY -30.7105 YYYY -65.5082 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.2536 XYZZ -11.5434 YYZZ -31.9242 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.9927 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010073 0.0020075 -0.0020075 0.0010073 0.0000368 0.0001491 + 2 0.0029142 -0.0051612 0.0051613 -0.0029142 -0.0001274 0.0000644 + 3 -0.0004626 0.0005470 0.0005469 -0.0004626 -0.0000313 0.0000213 + 7 8 9 10 11 12 + 1 -0.0001279 -0.0000681 0.0000271 -0.0000271 0.0000681 0.0001279 + 2 0.0000588 0.0000243 0.0000877 -0.0000877 -0.0000243 -0.0000588 + 3 -0.0000188 -0.0001156 0.0000600 0.0000600 -0.0001156 -0.0000188 + 13 14 + 1 -0.0000368 -0.0001491 + 2 0.0001274 -0.0000644 + 3 -0.0000313 0.0000214 + Max gradient component = 5.161E-03 + RMS gradient = 1.394E-03 + Gradient time: CPU 1.39 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4315862192 0.3423601464 -0.5987404570 + 2 C 0.7310251368 0.2733444209 0.7737553314 + 3 C -0.7310189488 -0.2733128643 0.7737609984 + 4 C -1.4315804988 -0.3423557951 -0.5987331823 + 5 H 2.4496295978 0.6984300667 -0.4705509131 + 6 H 0.9192574261 1.0245252723 -1.2686825549 + 7 H 1.4751353897 -0.6336608572 -1.0718510256 + 8 H 0.7272685850 1.2781430371 1.1918693233 + 9 H 1.3320370426 -0.3373732037 1.4439619402 + 10 H -1.3320306260 0.3374180449 1.4439557065 + 11 H -0.7272622545 -1.2781031924 1.1918949060 + 12 H -1.4751298308 0.6336558301 -1.0718630831 + 13 H -2.4496238332 -0.6984231749 -0.4705362334 + 14 H -0.9192519345 -1.0245342013 -1.2686619327 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458784712 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + 17 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.006887 0.018995 0.078228 0.082589 0.084407 0.114025 + 0.143081 0.169390 0.228220 0.250755 0.344694 0.348500 + 0.350550 0.352446 0.354542 0.390043 0.562704 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001585 + Step Taken. Stepsize is 0.047004 + + Maximum Tolerance Cnvgd? + Gradient 0.000275 0.000300 YES + Displacement 0.031238 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.049960 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4326419440 0.3399864723 -0.5985645703 + 2 C 0.7316273544 0.2720901185 0.7739242759 + 3 C -0.7316211663 -0.2720585585 0.7739299182 + 4 C -1.4326362236 -0.3399821174 -0.5985573424 + 5 H 2.4477398765 0.7049055560 -0.4718084986 + 6 H 0.9153347551 1.0141207598 -1.2726088221 + 7 H 1.4846536888 -0.6382114113 -1.0663873900 + 8 H 0.7293796650 1.2776119662 1.1902687797 + 9 H 1.3309524997 -0.3393740919 1.4449380138 + 10 H -1.3309460828 0.3394189524 1.4449317401 + 11 H -0.7293733349 -1.2775721532 1.1902943524 + 12 H -1.4846481283 0.6382064925 -1.0663995346 + 13 H -2.4477341120 -0.7048986894 -0.4717936912 + 14 H -0.9153292650 -1.0141297666 -1.2725884074 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.27888579 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542646 + C ( 3) 2.634839 1.561152 + C ( 4) 2.944856 2.634839 1.542646 + H ( 5) 1.086120 2.164306 3.551712 4.020594 + H ( 6) 1.084619 2.184641 2.924900 2.793011 1.756463 + H ( 7) 1.085557 2.186880 2.903913 2.969577 1.756423 1.759788 + H ( 8) 2.138608 1.088312 2.170101 3.238954 2.458303 2.483903 + H ( 9) 2.155870 1.087814 2.170022 3.437048 2.451867 3.064269 + H ( 10) 3.437048 2.170022 1.087814 2.155870 4.252757 3.589711 + H ( 11) 3.238954 2.170101 1.088312 2.138608 4.097176 3.744705 + H ( 12) 2.969577 2.903913 2.186880 1.085557 3.977645 2.437981 + H ( 13) 4.020594 3.551712 2.164306 1.086120 5.094430 3.860902 + H ( 14) 2.793011 2.924900 2.184641 1.084619 3.860902 2.732239 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055047 + H ( 9) 2.533709 1.743958 + H ( 10) 3.897446 2.278157 2.747083 + H ( 11) 3.225416 2.942265 2.278157 1.743958 + H ( 12) 3.232027 3.225416 3.897446 2.533709 3.055047 + H ( 13) 3.977645 4.097176 4.252757 2.451867 2.458303 1.756423 + H ( 14) 2.437981 3.744705 3.589711 3.064269 2.483903 1.759788 + H ( 13) + H ( 14) 1.756463 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3265131241 1.81e-01 + 2 -155.4341004292 1.09e-02 + 3 -155.4572796971 2.84e-03 + 4 -155.4587738965 3.54e-04 + 5 -155.4587960143 1.86e-05 + 6 -155.4587960893 2.49e-06 + 7 -155.4587960905 4.36e-07 + 8 -155.4587960905 6.29e-08 + 9 -155.4587960905 7.83e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.23s wall 1.00s + SCF energy in the final basis set = -155.4587960905 + Total energy in the final basis set = -155.4587960905 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0313 -11.0313 -1.0240 -0.9374 -0.8452 -0.7399 + -0.6062 -0.5818 -0.5399 -0.5012 -0.4998 -0.4842 -0.4242 -0.4203 + -0.4175 + -- Virtual -- + 0.6077 0.6100 0.6197 0.6767 0.7001 0.7247 0.7289 0.7382 + 0.7804 0.7942 0.7976 0.8205 0.8589 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177976 + 2 C -0.097053 + 3 C -0.097053 + 4 C -0.177976 + 5 H 0.057377 + 6 H 0.058080 + 7 H 0.056026 + 8 H 0.050890 + 9 H 0.052656 + 10 H 0.052656 + 11 H 0.050890 + 12 H 0.056026 + 13 H 0.057377 + 14 H 0.058080 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -26.8900 XY -0.1163 YY -26.4923 + XZ 0.0000 YZ -0.0000 ZZ -27.0363 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6084 XYZ 0.0814 + YYZ -1.4801 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0818 + Hexadecapole Moments (Debye-Ang^3) + XXXX -271.1419 XXXY -27.5765 XXYY -56.7574 + XYYY -30.5432 YYYY -65.3284 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.3062 XYZZ -11.4945 YYZZ -31.9117 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.9686 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010693 0.0022168 -0.0022168 0.0010693 0.0000508 0.0001972 + 2 0.0032767 -0.0053803 0.0053803 -0.0032767 -0.0001115 -0.0000492 + 3 -0.0005453 0.0008510 0.0008509 -0.0005452 -0.0000986 0.0000092 + 7 8 9 10 11 12 + 1 -0.0000730 -0.0000088 -0.0000852 0.0000852 0.0000088 0.0000730 + 2 0.0000424 0.0000876 -0.0000205 0.0000205 -0.0000876 -0.0000424 + 3 0.0000299 -0.0003215 0.0000753 0.0000753 -0.0003215 0.0000299 + 13 14 + 1 -0.0000508 -0.0001972 + 2 0.0001115 0.0000492 + 3 -0.0000986 0.0000092 + Max gradient component = 5.380E-03 + RMS gradient = 1.495E-03 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4326419440 0.3399864723 -0.5985645703 + 2 C 0.7316273544 0.2720901185 0.7739242759 + 3 C -0.7316211663 -0.2720585585 0.7739299182 + 4 C -1.4326362236 -0.3399821174 -0.5985573424 + 5 H 2.4477398765 0.7049055560 -0.4718084986 + 6 H 0.9153347551 1.0141207598 -1.2726088221 + 7 H 1.4846536888 -0.6382114113 -1.0663873900 + 8 H 0.7293796650 1.2776119662 1.1902687797 + 9 H 1.3309524997 -0.3393740919 1.4449380138 + 10 H -1.3309460828 0.3394189524 1.4449317401 + 11 H -0.7293733349 -1.2775721532 1.1902943524 + 12 H -1.4846481283 0.6382064925 -1.0663995346 + 13 H -2.4477341120 -0.7048986894 -0.4717936912 + 14 H -0.9153292650 -1.0141297666 -1.2725884074 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458796091 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003493 0.019584 0.080313 0.082627 0.084956 0.114037 + 0.144223 0.161508 0.169417 0.231785 0.251485 0.344609 + 0.348508 0.350730 0.352536 0.354437 0.390472 0.572339 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001265 + Step Taken. Stepsize is 0.053394 + + Maximum Tolerance Cnvgd? + Gradient 0.000507 0.000300 NO + Displacement 0.038437 0.001200 NO + Energy change -0.000011 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.054117 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4331810449 0.3372046486 -0.5986253292 + 2 C 0.7320770309 0.2706658278 0.7738860759 + 3 C -0.7320708428 -0.2706342685 0.7738916902 + 4 C -1.4331753247 -0.3372002950 -0.5986181563 + 5 H 2.4447729645 0.7121012190 -0.4731033255 + 6 H 0.9102199620 1.0028363504 -1.2767800193 + 7 H 1.4944486657 -0.6430931760 -1.0609413053 + 8 H 0.7317283462 1.2759756549 1.1907414665 + 9 H 1.3302747300 -0.3422369816 1.4445843998 + 10 H -1.3302683132 0.3422818352 1.4445780692 + 11 H -0.7317220160 -1.2759358326 1.1907670076 + 12 H -1.4944431036 0.6430883651 -1.0609535433 + 13 H -2.4447672003 -0.7120943781 -0.4730883766 + 14 H -0.9102144733 -1.0028454401 -1.2767598303 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.28341670 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542648 + C ( 3) 2.634689 1.561004 + C ( 4) 2.944626 2.634689 1.542648 + H ( 5) 1.086104 2.164064 3.551493 4.019362 + H ( 6) 1.084642 2.184729 2.919606 2.783362 1.756495 + H ( 7) 1.085575 2.186952 2.909077 2.979647 1.756480 1.759828 + H ( 8) 2.138962 1.088309 2.169902 3.238974 2.453743 2.489001 + H ( 9) 2.155675 1.087808 2.169844 3.436766 2.455863 3.064554 + H ( 10) 3.436766 2.169844 1.087808 2.155675 4.250318 3.586350 + H ( 11) 3.238974 2.169902 1.088309 2.138962 4.100107 3.738658 + H ( 12) 2.979647 2.909077 2.186952 1.085575 3.983435 2.440984 + H ( 13) 4.019362 3.551493 2.164064 1.086104 5.092734 3.852641 + H ( 14) 2.783362 2.919606 2.184729 1.084642 3.852642 2.708642 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055265 + H ( 9) 2.528859 1.743934 + H ( 10) 3.902258 2.277729 2.747190 + H ( 11) 3.229012 2.941758 2.277729 1.743934 + H ( 12) 3.253880 3.229012 3.902258 2.528859 3.055265 + H ( 13) 3.983435 4.100107 4.250318 2.455863 2.453743 1.756480 + H ( 14) 2.440984 3.738658 3.586350 3.064554 2.489001 1.759828 + H ( 13) + H ( 14) 1.756495 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3267167926 1.81e-01 + 2 -155.4341092045 1.09e-02 + 3 -155.4572880343 2.84e-03 + 4 -155.4587820994 3.54e-04 + 5 -155.4588042028 1.86e-05 + 6 -155.4588042778 2.49e-06 + 7 -155.4588042789 4.35e-07 + 8 -155.4588042790 6.29e-08 + 9 -155.4588042790 7.83e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.19s wall 0.00s + SCF energy in the final basis set = -155.4588042790 + Total energy in the final basis set = -155.4588042790 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0313 -11.0313 -1.0240 -0.9374 -0.8452 -0.7398 + -0.6061 -0.5819 -0.5400 -0.5012 -0.4997 -0.4842 -0.4242 -0.4204 + -0.4175 + -- Virtual -- + 0.6078 0.6100 0.6197 0.6768 0.6997 0.7250 0.7294 0.7380 + 0.7804 0.7945 0.7972 0.8205 0.8587 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177979 + 2 C -0.097064 + 3 C -0.097064 + 4 C -0.177979 + 5 H 0.057374 + 6 H 0.058142 + 7 H 0.055980 + 8 H 0.050888 + 9 H 0.052659 + 10 H 0.052659 + 11 H 0.050888 + 12 H 0.055980 + 13 H 0.057374 + 14 H 0.058142 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -26.8922 XY -0.1160 YY -26.4921 + XZ 0.0000 YZ -0.0000 ZZ -27.0351 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6157 XYZ 0.0875 + YYZ -1.4666 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0827 + Hexadecapole Moments (Debye-Ang^3) + XXXX -271.4628 XXXY -27.3304 XXYY -56.6714 + XYYY -30.3355 YYYY -65.1166 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.3426 XYZZ -11.4288 YYZZ -31.8881 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.9593 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010530 0.0021489 -0.0021489 0.0010530 0.0000107 0.0001347 + 2 0.0031384 -0.0053651 0.0053651 -0.0031384 -0.0000581 -0.0000718 + 3 -0.0005775 0.0008504 0.0008503 -0.0005775 -0.0000759 -0.0000256 + 7 8 9 10 11 12 + 1 -0.0000104 -0.0000138 -0.0001089 0.0001089 0.0000138 0.0000104 + 2 0.0000455 0.0000620 -0.0000608 0.0000608 -0.0000620 -0.0000455 + 3 0.0000303 -0.0002475 0.0000459 0.0000459 -0.0002475 0.0000303 + 13 14 + 1 -0.0000107 -0.0001347 + 2 0.0000581 0.0000718 + 3 -0.0000759 -0.0000257 + Max gradient component = 5.365E-03 + RMS gradient = 1.473E-03 + Gradient time: CPU 1.35 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4331810449 0.3372046486 -0.5986253292 + 2 C 0.7320770309 0.2706658278 0.7738860759 + 3 C -0.7320708428 -0.2706342685 0.7738916902 + 4 C -1.4331753247 -0.3372002950 -0.5986181563 + 5 H 2.4447729645 0.7121012190 -0.4731033255 + 6 H 0.9102199620 1.0028363504 -1.2767800193 + 7 H 1.4944486657 -0.6430931760 -1.0609413053 + 8 H 0.7317283462 1.2759756549 1.1907414665 + 9 H 1.3302747300 -0.3422369816 1.4445843998 + 10 H -1.3302683132 0.3422818352 1.4445780692 + 11 H -0.7317220160 -1.2759358326 1.1907670076 + 12 H -1.4944431036 0.6430883651 -1.0609535433 + 13 H -2.4447672003 -0.7120943781 -0.4730883766 + 14 H -0.9102144733 -1.0028454401 -1.2767598303 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458804279 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003053 0.019012 0.078738 0.082614 0.084203 0.114166 + 0.143394 0.161663 0.169431 0.221392 0.249489 0.344555 + 0.348623 0.350538 0.352506 0.354459 0.391013 0.521818 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000350 + Step Taken. Stepsize is 0.021166 + + Maximum Tolerance Cnvgd? + Gradient 0.000347 0.000300 NO + Displacement 0.017461 0.001200 NO + Energy change -0.000008 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.019602 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4331014562 0.3361868360 -0.5986916289 + 2 C 0.7321522223 0.2701507990 0.7736222687 + 3 C -0.7321460344 -0.2701192450 0.7736278728 + 4 C -1.4330957358 -0.3361824838 -0.5986844762 + 5 H 2.4433924076 0.7147516858 -0.4735252293 + 6 H 0.9078639329 0.9990328330 -1.2779007695 + 7 H 1.4975277346 -0.6448117252 -1.0591978476 + 8 H 0.7328338751 1.2749016563 1.1918912386 + 9 H 1.3303855706 -0.3435808215 1.4435639983 + 10 H -1.3303791542 0.3436256549 1.4435576409 + 11 H -0.7328275446 -1.2748618112 1.1919167588 + 12 H -1.4975221716 0.6448069489 -1.0592101184 + 13 H -2.4433866437 -0.7147448532 -0.4735102282 + 14 H -0.9078584445 -0.9990419445 -1.2778806563 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.29762470 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542380 + C ( 3) 2.634229 1.560789 + C ( 4) 2.944005 2.634229 1.542380 + H ( 5) 1.086124 2.163652 3.550973 4.018369 + H ( 6) 1.084696 2.184237 2.917045 2.779249 1.756611 + H ( 7) 1.085622 2.186821 2.910514 2.982596 1.756726 1.760045 + H ( 8) 2.139567 1.088335 2.169839 3.239291 2.452222 2.491307 + H ( 9) 2.154865 1.087829 2.169850 3.436228 2.456437 3.063904 + H ( 10) 3.436228 2.169850 1.087829 2.154865 4.249034 3.584080 + H ( 11) 3.239291 2.169839 1.088335 2.139567 4.101296 3.736638 + H ( 12) 2.982596 2.910514 2.186821 1.085622 3.984812 2.441144 + H ( 13) 4.018369 3.550973 2.163652 1.086124 5.091569 3.849020 + H ( 14) 2.779249 2.917045 2.184237 1.084696 3.849020 2.699843 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055725 + H ( 9) 2.526360 1.743529 + H ( 10) 3.903569 2.277599 2.748076 + H ( 11) 3.230939 2.940996 2.277599 1.743529 + H ( 12) 3.260896 3.230939 3.903569 2.526360 3.055725 + H ( 13) 3.984812 4.101296 4.249034 2.456437 2.452222 1.756726 + H ( 14) 2.441144 3.736638 3.584080 3.063904 2.491307 1.760045 + H ( 13) + H ( 14) 1.756611 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3274897096 1.81e-01 + 2 -155.4341117433 1.09e-02 + 3 -155.4572904230 2.84e-03 + 4 -155.4587841395 3.54e-04 + 5 -155.4588062762 1.86e-05 + 6 -155.4588063511 2.49e-06 + 7 -155.4588063522 4.34e-07 + 8 -155.4588063523 6.26e-08 + 9 -155.4588063523 7.81e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 1.00s + SCF energy in the final basis set = -155.4588063523 + Total energy in the final basis set = -155.4588063523 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0241 -0.9374 -0.8452 -0.7398 + -0.6061 -0.5820 -0.5400 -0.5013 -0.4996 -0.4841 -0.4242 -0.4204 + -0.4175 + -- Virtual -- + 0.6078 0.6101 0.6198 0.6768 0.6995 0.7250 0.7297 0.7379 + 0.7806 0.7946 0.7971 0.8207 0.8586 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177949 + 2 C -0.097083 + 3 C -0.097083 + 4 C -0.177949 + 5 H 0.057377 + 6 H 0.058143 + 7 H 0.055991 + 8 H 0.050897 + 9 H 0.052624 + 10 H 0.052624 + 11 H 0.050897 + 12 H 0.055991 + 13 H 0.057377 + 14 H 0.058143 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -26.8922 XY -0.1162 YY -26.4920 + XZ 0.0000 YZ -0.0000 ZZ -27.0366 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6137 XYZ 0.0935 + YYZ -1.4582 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0739 + Hexadecapole Moments (Debye-Ang^3) + XXXX -271.4993 XXXY -27.2360 XXYY -56.6254 + XYYY -30.2543 YYYY -65.0391 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.3431 XYZZ -11.4012 YYZZ -31.8713 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.9383 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010395 0.0019685 -0.0019685 0.0010395 0.0000095 0.0000388 + 2 0.0028763 -0.0052101 0.0052101 -0.0028763 -0.0000089 -0.0000332 + 3 -0.0004415 0.0005297 0.0005296 -0.0004415 -0.0000261 0.0000031 + 7 8 9 10 11 12 + 1 0.0000075 -0.0000047 -0.0000372 0.0000372 0.0000047 -0.0000075 + 2 -0.0000004 0.0000272 -0.0000341 0.0000341 -0.0000272 0.0000004 + 3 0.0000090 -0.0000803 0.0000062 0.0000062 -0.0000803 0.0000090 + 13 14 + 1 -0.0000095 -0.0000388 + 2 0.0000089 0.0000332 + 3 -0.0000261 0.0000031 + Max gradient component = 5.210E-03 + RMS gradient = 1.395E-03 + Gradient time: CPU 1.31 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4331014562 0.3361868360 -0.5986916289 + 2 C 0.7321522223 0.2701507990 0.7736222687 + 3 C -0.7321460344 -0.2701192450 0.7736278728 + 4 C -1.4330957358 -0.3361824838 -0.5986844762 + 5 H 2.4433924076 0.7147516858 -0.4735252293 + 6 H 0.9078639329 0.9990328330 -1.2779007695 + 7 H 1.4975277346 -0.6448117252 -1.0591978476 + 8 H 0.7328338751 1.2749016563 1.1918912386 + 9 H 1.3303855706 -0.3435808215 1.4435639983 + 10 H -1.3303791542 0.3436256549 1.4435576409 + 11 H -0.7328275446 -1.2748618112 1.1919167588 + 12 H -1.4975221716 0.6448069489 -1.0592101184 + 13 H -2.4433866437 -0.7147448532 -0.4735102282 + 14 H -0.9078584445 -0.9990419445 -1.2778806563 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458806352 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003422 0.017597 0.072722 0.082612 0.083843 0.114058 + 0.142189 0.161732 0.169054 0.210236 0.248808 0.343515 + 0.348603 0.350388 0.352447 0.355121 0.383457 0.487771 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000032 + Step Taken. Stepsize is 0.002687 + + Maximum Tolerance Cnvgd? + Gradient 0.000098 0.000300 YES + Displacement 0.001744 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002474 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4329649315 0.3362123828 -0.5987388710 + 2 C 0.7321080637 0.2701713780 0.7735258719 + 3 C -0.7321018758 -0.2701398259 0.7735314764 + 4 C -1.4329592110 -0.3362080315 -0.5987317177 + 5 H 2.4432711388 0.7146676066 -0.4734342499 + 6 H 0.9077373391 0.9993183355 -1.2777818691 + 7 H 1.4971899007 -0.6447086518 -1.0594146628 + 8 H 0.7329097913 1.2746645490 1.1924141917 + 9 H 1.3305591575 -0.3436575151 1.4431916190 + 10 H -1.3305527414 0.3437023411 1.4431852601 + 11 H -0.7329034606 -1.2746246936 1.1924397073 + 12 H -1.4971843378 0.6447038712 -1.0594269315 + 13 H -2.4432653749 -0.7146607720 -0.4734192504 + 14 H -0.9077318505 -0.9993274448 -1.2777617504 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.30228780 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542294 + C ( 3) 2.634066 1.560720 + C ( 4) 2.943751 2.634066 1.542294 + H ( 5) 1.086116 2.163461 3.550741 4.018109 + H ( 6) 1.084746 2.184116 2.916930 2.779137 1.756663 + H ( 7) 1.085612 2.186785 2.910281 2.982143 1.756800 1.760103 + H ( 8) 2.139860 1.088336 2.169825 3.239460 2.452342 2.491636 + H ( 9) 2.154574 1.087834 2.169889 3.436065 2.455939 3.063668 + H ( 10) 3.436065 2.169889 1.087834 2.154574 4.248858 3.583774 + H ( 11) 3.239460 2.169825 1.088336 2.139860 4.101281 3.736912 + H ( 12) 2.982143 2.910281 2.186785 1.085612 3.984404 2.440713 + H ( 13) 4.018109 3.550741 2.163461 1.086116 5.091289 3.848889 + H ( 14) 2.779137 2.916930 2.184116 1.084746 3.848889 2.700095 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055953 + H ( 9) 2.526150 1.743284 + H ( 10) 3.903344 2.277598 2.748450 + H ( 11) 3.231247 2.940660 2.277598 1.743284 + H ( 12) 3.260194 3.231247 3.903344 2.526150 3.055953 + H ( 13) 3.984404 4.101281 4.248858 2.455939 2.452342 1.756800 + H ( 14) 2.440713 3.736912 3.583774 3.063668 2.491636 1.760103 + H ( 13) + H ( 14) 1.756663 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3277578415 1.81e-01 + 2 -155.4341121572 1.09e-02 + 3 -155.4572906999 2.84e-03 + 4 -155.4587843004 3.54e-04 + 5 -155.4588064516 1.86e-05 + 6 -155.4588065264 2.48e-06 + 7 -155.4588065275 4.33e-07 + 8 -155.4588065276 6.24e-08 + 9 -155.4588065276 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4588065276 + Total energy in the final basis set = -155.4588065276 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0242 -0.9374 -0.8452 -0.7398 + -0.6061 -0.5821 -0.5400 -0.5013 -0.4996 -0.4841 -0.4242 -0.4204 + -0.4175 + -- Virtual -- + 0.6077 0.6102 0.6199 0.6768 0.6995 0.7249 0.7297 0.7378 + 0.7806 0.7947 0.7971 0.8208 0.8586 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177938 + 2 C -0.097093 + 3 C -0.097093 + 4 C -0.177938 + 5 H 0.057381 + 6 H 0.058128 + 7 H 0.056011 + 8 H 0.050903 + 9 H 0.052607 + 10 H 0.052607 + 11 H 0.050903 + 12 H 0.056011 + 13 H 0.057381 + 14 H 0.058128 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0364 + Tot 0.0364 + Quadrupole Moments (Debye-Ang) + XX -26.8918 XY -0.1164 YY -26.4922 + XZ 0.0000 YZ -0.0000 ZZ -27.0367 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6111 XYZ 0.0954 + YYZ -1.4568 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0695 + Hexadecapole Moments (Debye-Ang^3) + XXXX -271.4598 XXXY -27.2371 XXYY -56.6199 + XYYY -30.2545 YYYY -65.0406 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.3375 XYZZ -11.4000 YYZZ -31.8684 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.9364 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010094 0.0019079 -0.0019079 0.0010094 -0.0000035 0.0000005 + 2 0.0027435 -0.0051344 0.0051344 -0.0027435 -0.0000012 -0.0000003 + 3 -0.0003936 0.0004071 0.0004070 -0.0003936 -0.0000010 -0.0000054 + 7 8 9 10 11 12 + 1 0.0000024 -0.0000022 -0.0000055 0.0000055 0.0000022 -0.0000024 + 2 0.0000052 -0.0000008 -0.0000037 0.0000037 0.0000008 -0.0000052 + 3 0.0000015 -0.0000072 -0.0000013 -0.0000013 -0.0000072 0.0000015 + 13 14 + 1 0.0000035 -0.0000005 + 2 0.0000012 0.0000003 + 3 -0.0000010 -0.0000054 + Max gradient component = 5.134E-03 + RMS gradient = 1.360E-03 + Gradient time: CPU 1.50 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4329649315 0.3362123828 -0.5987388710 + 2 C 0.7321080637 0.2701713780 0.7735258719 + 3 C -0.7321018758 -0.2701398259 0.7735314764 + 4 C -1.4329592110 -0.3362080315 -0.5987317177 + 5 H 2.4432711388 0.7146676066 -0.4734342499 + 6 H 0.9077373391 0.9993183355 -1.2777818691 + 7 H 1.4971899007 -0.6447086518 -1.0594146628 + 8 H 0.7329097913 1.2746645490 1.1924141917 + 9 H 1.3305591575 -0.3436575151 1.4431916190 + 10 H -1.3305527414 0.3437023411 1.4431852601 + 11 H -0.7329034606 -1.2746246936 1.1924397073 + 12 H -1.4971843378 0.6447038712 -1.0594269315 + 13 H -2.4432653749 -0.7146607720 -0.4734192504 + 14 H -0.9077318505 -0.9993274448 -1.2777617504 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458806528 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003409 0.017121 0.069691 0.082651 0.083844 0.113917 + 0.142125 0.162558 0.168599 0.210892 0.248232 0.341357 + 0.348526 0.350406 0.352636 0.356093 0.380733 0.482761 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000001 + Step Taken. Stepsize is 0.001033 + + Maximum Tolerance Cnvgd? + Gradient 0.000011 0.000300 YES + Displacement 0.000701 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542294 + C ( 3) 2.634066 1.560720 + C ( 4) 2.943751 2.634066 1.542294 + H ( 5) 1.086116 2.163461 3.550741 4.018109 + H ( 6) 1.084746 2.184116 2.916930 2.779137 1.756663 + H ( 7) 1.085612 2.186785 2.910281 2.982143 1.756800 1.760103 + H ( 8) 2.139860 1.088336 2.169825 3.239460 2.452342 2.491636 + H ( 9) 2.154574 1.087834 2.169889 3.436065 2.455939 3.063668 + H ( 10) 3.436065 2.169889 1.087834 2.154574 4.248858 3.583774 + H ( 11) 3.239460 2.169825 1.088336 2.139860 4.101281 3.736912 + H ( 12) 2.982143 2.910281 2.186785 1.085612 3.984404 2.440713 + H ( 13) 4.018109 3.550741 2.163461 1.086116 5.091289 3.848889 + H ( 14) 2.779137 2.916930 2.184116 1.084746 3.848889 2.700095 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055953 + H ( 9) 2.526150 1.743284 + H ( 10) 3.903344 2.277598 2.748450 + H ( 11) 3.231247 2.940660 2.277598 1.743284 + H ( 12) 3.260194 3.231247 3.903344 2.526150 3.055953 + H ( 13) 3.984404 4.101281 4.248858 2.455939 2.452342 1.756800 + H ( 14) 2.440713 3.736912 3.583774 3.063668 2.491636 1.760103 + H ( 13) + H ( 14) 1.756663 + + Final energy is -155.458806527587 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4329649315 0.3362123828 -0.5987388710 + 2 C 0.7321080637 0.2701713780 0.7735258719 + 3 C -0.7321018758 -0.2701398259 0.7735314764 + 4 C -1.4329592110 -0.3362080315 -0.5987317177 + 5 H 2.4432711388 0.7146676066 -0.4734342499 + 6 H 0.9077373391 0.9993183355 -1.2777818691 + 7 H 1.4971899007 -0.6447086518 -1.0594146628 + 8 H 0.7329097913 1.2746645490 1.1924141917 + 9 H 1.3305591575 -0.3436575151 1.4431916190 + 10 H -1.3305527414 0.3437023411 1.4431852601 + 11 H -0.7329034606 -1.2746246936 1.1924397073 + 12 H -1.4971843378 0.6447038712 -1.0594269315 + 13 H -2.4432653749 -0.7146607720 -0.4734192504 + 14 H -0.9077318505 -0.9993274448 -1.2777617504 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087834 +H 1 1.088336 2 106.466601 +C 1 1.542294 2 108.777766 3 115.707536 0 +H 4 1.084746 1 111.292330 2 -175.798192 0 +H 4 1.085612 1 111.454235 2 63.082791 0 +H 4 1.086116 1 109.571098 2 -56.377128 0 +C 1 1.560720 2 108.709184 3 -116.913066 0 +H 8 1.087834 1 108.709184 2 98.926823 0 +H 8 1.088336 1 108.675833 2 -16.564528 0 +C 8 1.542294 1 116.177392 2 -138.036598 0 +H 11 1.084746 8 111.292330 1 61.201039 0 +H 11 1.085612 8 111.454235 1 -59.917978 0 +H 11 1.086116 8 109.571098 1 -179.377897 0 +$end + +PES scan, value: -15.0000 energy: -155.4588065276 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542294 + C ( 3) 2.634066 1.560720 + C ( 4) 2.943751 2.634066 1.542294 + H ( 5) 1.086116 2.163461 3.550741 4.018109 + H ( 6) 1.084746 2.184116 2.916930 2.779137 1.756663 + H ( 7) 1.085612 2.186785 2.910281 2.982143 1.756800 1.760103 + H ( 8) 2.139860 1.088336 2.169825 3.239460 2.452342 2.491636 + H ( 9) 2.154574 1.087834 2.169889 3.436065 2.455939 3.063668 + H ( 10) 3.436065 2.169889 1.087834 2.154574 4.248858 3.583774 + H ( 11) 3.239460 2.169825 1.088336 2.139860 4.101281 3.736912 + H ( 12) 2.982143 2.910281 2.186785 1.085612 3.984404 2.440713 + H ( 13) 4.018109 3.550741 2.163461 1.086116 5.091289 3.848889 + H ( 14) 2.779137 2.916930 2.184116 1.084746 3.848889 2.700095 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055953 + H ( 9) 2.526150 1.743284 + H ( 10) 3.903344 2.277598 2.748450 + H ( 11) 3.231247 2.940660 2.277598 1.743284 + H ( 12) 3.260194 3.231247 3.903344 2.526150 3.055953 + H ( 13) 3.984404 4.101281 4.248858 2.455939 2.452342 1.756800 + H ( 14) 2.440713 3.736912 3.583774 3.063668 2.491636 1.760103 + H ( 13) + H ( 14) 1.756663 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3277578589 1.81e-01 + 2 -155.4341121746 1.09e-02 + 3 -155.4572907173 2.84e-03 + 4 -155.4587843178 3.54e-04 + 5 -155.4588064690 1.86e-05 + 6 -155.4588065438 2.48e-06 + 7 -155.4588065450 4.33e-07 + 8 -155.4588065450 6.24e-08 + 9 -155.4588065450 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.18s wall 0.00s + SCF energy in the final basis set = -155.4588065450 + Total energy in the final basis set = -155.4588065450 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0242 -0.9374 -0.8452 -0.7398 + -0.6061 -0.5821 -0.5400 -0.5013 -0.4996 -0.4841 -0.4242 -0.4204 + -0.4175 + -- Virtual -- + 0.6077 0.6102 0.6199 0.6768 0.6995 0.7249 0.7297 0.7378 + 0.7806 0.7947 0.7971 0.8208 0.8586 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177938 + 2 C -0.097093 + 3 C -0.097093 + 4 C -0.177938 + 5 H 0.057381 + 6 H 0.058128 + 7 H 0.056011 + 8 H 0.050903 + 9 H 0.052607 + 10 H 0.052607 + 11 H 0.050903 + 12 H 0.056011 + 13 H 0.057381 + 14 H 0.058128 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0364 + Tot 0.0364 + Quadrupole Moments (Debye-Ang) + XX -26.8918 XY -0.1164 YY -26.4922 + XZ 0.0000 YZ -0.0000 ZZ -27.0367 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6111 XYZ 0.0954 + YYZ -1.4568 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0695 + Hexadecapole Moments (Debye-Ang^3) + XXXX -271.4598 XXXY -27.2371 XXYY -56.6199 + XYYY -30.2545 YYYY -65.0406 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.3375 XYZZ -11.4000 YYZZ -31.8684 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.9364 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010094 0.0019079 -0.0019079 0.0010094 -0.0000035 0.0000005 + 2 0.0027435 -0.0051344 0.0051344 -0.0027435 -0.0000012 -0.0000003 + 3 -0.0003936 0.0004071 0.0004070 -0.0003936 -0.0000010 -0.0000054 + 7 8 9 10 11 12 + 1 0.0000024 -0.0000022 -0.0000055 0.0000055 0.0000022 -0.0000024 + 2 0.0000052 -0.0000008 -0.0000037 0.0000037 0.0000008 -0.0000052 + 3 0.0000015 -0.0000072 -0.0000013 -0.0000013 -0.0000072 0.0000015 + 13 14 + 1 0.0000035 -0.0000005 + 2 0.0000012 0.0000003 + 3 -0.0000010 -0.0000054 + Max gradient component = 5.134E-03 + RMS gradient = 1.360E-03 + Gradient time: CPU 1.57 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4329649315 0.3362123828 -0.5987388710 + 2 C 0.7321080637 0.2701713780 0.7735258719 + 3 C -0.7321018758 -0.2701398259 0.7735314764 + 4 C -1.4329592110 -0.3362080315 -0.5987317177 + 5 H 2.4432711388 0.7146676066 -0.4734342499 + 6 H 0.9077373391 0.9993183355 -1.2777818691 + 7 H 1.4971899007 -0.6447086518 -1.0594146628 + 8 H 0.7329097913 1.2746645490 1.1924141917 + 9 H 1.3305591575 -0.3436575151 1.4431916190 + 10 H -1.3305527414 0.3437023411 1.4431852601 + 11 H -0.7329034606 -1.2746246936 1.1924397073 + 12 H -1.4971843378 0.6447038712 -1.0594269315 + 13 H -2.4432653749 -0.7146607720 -0.4734192504 + 14 H -0.9077318505 -0.9993274448 -1.2777617504 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458806545 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 0.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.052765 0.066031 0.077764 + 0.077772 0.082400 0.082400 0.084054 0.084054 0.107855 + 0.107856 0.124470 0.135093 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.220123 0.220123 0.267595 + 0.283166 0.283166 0.350057 0.350057 0.350642 0.350642 + 0.352654 0.352654 0.353247 0.353247 0.354270 0.354270 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03656694 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.02993124 + Step Taken. Stepsize is 0.253307 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253307 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.787181 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4032681233 0.3907802652 -0.6032390098 + 2 C 0.7508999150 0.2123970142 0.7828338539 + 3 C -0.7508937236 -0.2123652776 0.7828383197 + 4 C -1.4032624046 -0.3907760033 -0.6032307855 + 5 H 2.4302078225 0.7229708577 -0.4819797818 + 6 H 0.8774270875 1.1336783986 -1.1933726089 + 7 H 1.4159848987 -0.5416678444 -1.1590693304 + 8 H 0.8298353536 1.2145206532 1.1999699990 + 9 H 1.2941318572 -0.4486568034 1.4546181549 + 10 H -1.2941254366 0.4487018560 1.4546097024 + 11 H -0.8298290199 -1.2144806479 1.1999943558 + 12 H -1.4159793697 0.5416610882 -1.1590795849 + 13 H -2.4302020626 -0.7229641925 -0.4819646226 + 14 H -0.8774215703 -1.1336858345 -1.1933498379 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.49174453 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542272 + C ( 3) 2.631617 1.560707 + C ( 4) 2.913322 2.631617 1.542272 + H ( 5) 1.086121 2.163450 3.548806 3.993824 + H ( 6) 1.084741 2.184070 2.892866 2.806024 1.756670 + H ( 7) 1.085619 2.186765 2.928277 2.877478 1.756818 1.760115 + H ( 8) 2.063719 1.088341 2.169955 3.288653 2.373135 2.395180 + H ( 9) 2.225161 1.087836 2.165468 3.393233 2.532546 3.112761 + H ( 10) 3.393233 2.165468 1.087836 2.225161 4.206692 3.492369 + H ( 11) 3.288653 2.169955 1.088341 2.063719 4.148565 3.762550 + H ( 12) 2.877478 2.928277 2.186765 1.085619 3.909539 2.368834 + H ( 13) 3.993824 3.548806 2.163450 1.086121 5.070928 3.859227 + H ( 14) 2.806024 2.892866 2.184070 1.084741 3.859227 2.867130 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 2.998806 + H ( 9) 2.618179 1.745444 + H ( 10) 3.893180 2.272120 2.739403 + H ( 11) 3.325889 2.941859 2.272120 1.745444 + H ( 12) 3.032099 3.325889 3.893180 2.618179 2.998806 + H ( 13) 3.909539 4.148565 4.206692 2.532546 2.373135 1.756818 + H ( 14) 2.368834 3.762550 3.492369 3.112761 2.395180 1.760115 + H ( 13) + H ( 14) 1.756670 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000176 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3318656441 1.82e-01 + 2 -155.4277703571 1.09e-02 + 3 -155.4509402914 2.84e-03 + 4 -155.4524366596 3.50e-04 + 5 -155.4524582666 1.89e-05 + 6 -155.4524583448 2.44e-06 + 7 -155.4524583459 5.05e-07 + 8 -155.4524583460 8.22e-08 + 9 -155.4524583460 9.28e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4524583460 + Total energy in the final basis set = -155.4524583460 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0368 -11.0364 -11.0315 -11.0314 -1.0246 -0.9373 -0.8456 -0.7387 + -0.6070 -0.5820 -0.5402 -0.5037 -0.4983 -0.4862 -0.4232 -0.4188 + -0.4125 + -- Virtual -- + 0.6006 0.6087 0.6197 0.6681 0.7091 0.7209 0.7212 0.7450 + 0.7798 0.7969 0.8045 0.8222 0.8619 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176779 + 2 C -0.098635 + 3 C -0.098635 + 4 C -0.176779 + 5 H 0.057235 + 6 H 0.059590 + 7 H 0.054350 + 8 H 0.049496 + 9 H 0.054743 + 10 H 0.054743 + 11 H 0.049496 + 12 H 0.054350 + 13 H 0.057235 + 14 H 0.059590 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0354 + Tot 0.0354 + Quadrupole Moments (Debye-Ang) + XX -26.9784 XY -0.0037 YY -26.4254 + XZ 0.0000 YZ -0.0000 ZZ -27.0157 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6304 XYZ -0.0015 + YYZ -1.6140 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0275 + Hexadecapole Moments (Debye-Ang^3) + XXXX -265.6960 XXXY -29.0168 XXYY -55.9904 + XYYY -31.9100 YYYY -66.6358 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.5822 XYZZ -12.3060 YYZZ -32.3920 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.6711 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0069930 0.0082560 -0.0082560 0.0069930 -0.0000432 0.0010601 + 2 0.0181966 -0.0254274 0.0254274 -0.0181966 -0.0000400 0.0000121 + 3 0.0003389 0.0019481 0.0019476 0.0003392 0.0000558 -0.0020441 + 7 8 9 10 11 12 + 1 -0.0013614 0.0043251 -0.0065153 0.0065153 -0.0043251 0.0013614 + 2 -0.0009291 0.0028868 0.0012906 -0.0012904 -0.0028871 0.0009292 + 3 0.0020469 -0.0107716 0.0084260 0.0084261 -0.0107715 0.0020469 + 13 14 + 1 0.0000432 -0.0010601 + 2 0.0000400 -0.0000121 + 3 0.0000558 -0.0020441 + Max gradient component = 2.543E-02 + RMS gradient = 8.074E-03 + Gradient time: CPU 1.39 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4032681233 0.3907802652 -0.6032390098 + 2 C 0.7508999150 0.2123970142 0.7828338539 + 3 C -0.7508937236 -0.2123652776 0.7828383197 + 4 C -1.4032624046 -0.3907760033 -0.6032307855 + 5 H 2.4302078225 0.7229708577 -0.4819797818 + 6 H 0.8774270875 1.1336783986 -1.1933726089 + 7 H 1.4159848987 -0.5416678444 -1.1590693304 + 8 H 0.8298353536 1.2145206532 1.1999699990 + 9 H 1.2941318572 -0.4486568034 1.4546181549 + 10 H -1.2941254366 0.4487018560 1.4546097024 + 11 H -0.8298290199 -1.2144806479 1.1999943558 + 12 H -1.4159793697 0.5416610882 -1.1590795849 + 13 H -2.4302020626 -0.7229641925 -0.4819646226 + 14 H -0.8774215703 -1.1336858345 -1.1933498379 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.452458346 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.487 0.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.938351 0.045000 0.045000 0.059890 0.066031 0.077772 + 0.078044 0.082400 0.082405 0.084054 0.084467 0.107856 + 0.107862 0.135093 0.150586 0.160000 0.191062 0.220123 + 0.226659 0.268726 0.283166 0.284099 0.350057 0.350254 + 0.350642 0.351270 0.352654 0.352654 0.353247 0.353274 + 0.354270 0.354421 1.077029 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00048210 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00393597 + Step Taken. Stepsize is 0.158593 + + Maximum Tolerance Cnvgd? + Gradient 0.024437 0.000300 NO + Displacement 0.116163 0.001200 NO + Energy change 0.006348 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.187537 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4183799425 0.3904564721 -0.6029577181 + 2 C 0.7536810697 0.2075017946 0.7784639987 + 3 C -0.7536748797 -0.2074701446 0.7784683685 + 4 C -1.4183742237 -0.3904522049 -0.6029494951 + 5 H 2.4437751400 0.7237035447 -0.4715525243 + 6 H 0.8904748616 1.1417543315 -1.1794569034 + 7 H 1.4400754798 -0.5300939659 -1.1784659992 + 8 H 0.8169945780 1.1974245031 1.2288130633 + 9 H 1.3171437559 -0.4601110671 1.4249174789 + 10 H -1.3171373454 0.4601555310 1.4249088073 + 11 H -0.8169882344 -1.1973839260 1.2288370770 + 12 H -1.4400699575 0.5300868250 -1.1784760159 + 13 H -2.4437693769 -0.7236966725 -0.4715373460 + 14 H -0.8904693392 -1.1417614916 -1.1794339681 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.18128350 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543899 + C ( 3) 2.642665 1.563433 + C ( 4) 2.942277 2.642665 1.543899 + H ( 5) 1.086166 2.164584 3.557151 4.021791 + H ( 6) 1.084197 2.173705 2.890866 2.830336 1.757452 + H ( 7) 1.085861 2.201082 2.957401 2.919153 1.754750 1.759869 + H ( 8) 2.090035 1.089390 2.154888 3.297511 2.400431 2.410034 + H ( 9) 2.201361 1.086784 2.184036 3.405900 2.503460 3.087197 + H ( 10) 3.405900 2.184036 1.086784 2.201361 4.220247 3.481501 + H ( 11) 3.297511 2.154888 1.089390 2.090035 4.149034 3.766547 + H ( 12) 2.919153 2.957401 2.201082 1.085861 3.952402 2.409477 + H ( 13) 4.021791 3.557151 2.164584 1.086166 5.097358 3.885646 + H ( 14) 2.830336 2.890866 2.173705 1.084197 3.885646 2.895895 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.027795 + H ( 9) 2.607224 1.742421 + H ( 10) 3.919232 2.266393 2.790399 + H ( 11) 3.366708 2.899139 2.266393 1.742421 + H ( 12) 3.069075 3.366708 3.919232 2.607224 3.027795 + H ( 13) 3.952402 4.149034 4.220247 2.503460 2.400431 1.754750 + H ( 14) 2.409477 3.766547 3.481501 3.087197 2.410034 1.759869 + H ( 13) + H ( 14) 1.757452 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000175 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3221607736 1.81e-01 + 2 -155.4300991020 1.09e-02 + 3 -155.4533260786 2.84e-03 + 4 -155.4548275732 3.53e-04 + 5 -155.4548496737 1.87e-05 + 6 -155.4548497501 2.49e-06 + 7 -155.4548497512 4.57e-07 + 8 -155.4548497513 6.84e-08 + 9 -155.4548497513 8.48e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4548497513 + Total energy in the final basis set = -155.4548497513 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0317 -11.0316 -1.0233 -0.9375 -0.8454 -0.7393 + -0.6064 -0.5812 -0.5398 -0.5013 -0.4995 -0.4854 -0.4239 -0.4211 + -0.4129 + -- Virtual -- + 0.6003 0.6070 0.6208 0.6737 0.7035 0.7187 0.7230 0.7461 + 0.7796 0.7948 0.8009 0.8234 0.8605 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177225 + 2 C -0.098037 + 3 C -0.098037 + 4 C -0.177225 + 5 H 0.057488 + 6 H 0.058858 + 7 H 0.055183 + 8 H 0.049696 + 9 H 0.054037 + 10 H 0.054037 + 11 H 0.049696 + 12 H 0.055183 + 13 H 0.057488 + 14 H 0.058858 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -26.8976 XY -0.0734 YY -26.4709 + XZ 0.0000 YZ -0.0000 ZZ -27.0233 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6262 XYZ 0.0698 + YYZ -1.5190 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0045 + Hexadecapole Moments (Debye-Ang^3) + XXXX -269.6737 XXXY -29.2209 XXYY -56.7754 + XYYY -32.0355 YYYY -66.4330 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.1648 XYZZ -12.3456 YYZZ -32.2051 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.3071 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0029733 0.0080132 -0.0080132 0.0029733 0.0001453 0.0000140 + 2 0.0109829 -0.0252433 0.0252434 -0.0109829 -0.0003261 -0.0002933 + 3 -0.0005101 0.0017035 0.0017030 -0.0005099 -0.0001922 0.0002487 + 7 8 9 10 11 12 + 1 0.0002831 -0.0000237 -0.0023673 0.0023673 0.0000237 -0.0002831 + 2 -0.0000227 0.0027533 0.0029021 -0.0029020 -0.0027534 0.0000227 + 3 -0.0001601 -0.0062207 0.0051310 0.0051310 -0.0062206 -0.0001601 + 13 14 + 1 -0.0001453 -0.0000140 + 2 0.0003261 0.0002933 + 3 -0.0001922 0.0002487 + Max gradient component = 2.524E-02 + RMS gradient = 6.623E-03 + Gradient time: CPU 1.24 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4183799425 0.3904564721 -0.6029577181 + 2 C 0.7536810697 0.2075017946 0.7784639987 + 3 C -0.7536748797 -0.2074701446 0.7784683685 + 4 C -1.4183742237 -0.3904522049 -0.6029494951 + 5 H 2.4437751400 0.7237035447 -0.4715525243 + 6 H 0.8904748616 1.1417543315 -1.1794569034 + 7 H 1.4400754798 -0.5300939659 -1.1784659992 + 8 H 0.8169945780 1.1974245031 1.2288130633 + 9 H 1.3171437559 -0.4601110671 1.4249174789 + 10 H -1.3171373454 0.4601555310 1.4249088073 + 11 H -0.8169882344 -1.1973839260 1.2288370770 + 12 H -1.4400699575 0.5300868250 -1.1784760159 + 13 H -2.4437693769 -0.7236966725 -0.4715373460 + 14 H -0.8904693392 -1.1417614916 -1.1794339681 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.454849751 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.002 0.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.922190 0.032845 0.045000 0.045001 0.066031 0.077772 + 0.077908 0.082400 0.082407 0.084054 0.084616 0.107837 + 0.107856 0.135093 0.137203 0.159973 0.160000 0.197269 + 0.220123 0.242340 0.272687 0.283166 0.297017 0.350057 + 0.350294 0.350642 0.351990 0.352654 0.352659 0.353247 + 0.353382 0.354270 0.357583 1.105012 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000022 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00301038 + Step Taken. Stepsize is 0.284815 + + Maximum Tolerance Cnvgd? + Gradient 0.008101 0.000300 NO + Displacement 0.183998 0.001200 NO + Energy change -0.002391 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.237040 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4132804453 0.3994960993 -0.6035344306 + 2 C 0.7513575903 0.2124146440 0.7761904232 + 3 C -0.7513514014 -0.2123830392 0.7761948896 + 4 C -1.4132747267 -0.3994918436 -0.6035260298 + 5 H 2.4421195372 0.7206757801 -0.4693048967 + 6 H 0.8946970315 1.1628080516 -1.1743317596 + 7 H 1.4201682817 -0.5174170430 -1.1846615021 + 8 H 0.8162582192 1.1756423726 1.2812673862 + 9 H 1.3372661804 -0.4804714380 1.3741361507 + 10 H -1.3372597877 0.4805148952 1.3741270822 + 11 H -0.8162518581 -1.1756007559 1.2812909679 + 12 H -1.4201627611 0.5174097794 -1.1846712737 + 13 H -2.4421137730 -0.7206688629 -0.4692897786 + 14 H -0.8946915072 -1.1628151100 -1.1743084052 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.27839580 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541682 + C ( 3) 2.638879 1.561598 + C ( 4) 2.937311 2.638879 1.541682 + H ( 5) 1.086133 2.160617 3.552482 4.017071 + H ( 6) 1.085073 2.174472 2.899169 2.844879 1.757003 + H ( 7) 1.085581 2.196566 2.941683 2.894827 1.757553 1.760506 + H ( 8) 2.123986 1.089552 2.153860 3.317275 2.432061 2.456885 + H ( 9) 2.165941 1.086701 2.189002 3.388684 2.462058 3.064461 + H ( 10) 3.388684 2.189002 1.086701 2.165941 4.211844 3.455691 + H ( 11) 3.317275 2.153860 1.089552 2.123986 4.156613 3.798103 + H ( 12) 2.894827 2.941683 2.196566 1.085581 3.933229 2.403169 + H ( 13) 4.017071 3.552482 2.160617 1.086133 5.092466 3.896008 + H ( 14) 2.844879 2.899169 2.174472 1.085073 3.896008 2.934354 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.051551 + H ( 9) 2.560407 1.738616 + H ( 10) 3.891873 2.264832 2.841933 + H ( 11) 3.393479 2.862417 2.264832 1.738616 + H ( 12) 3.022970 3.393479 3.891873 2.560407 3.051551 + H ( 13) 3.933229 4.156613 4.211844 2.462058 2.432061 1.757553 + H ( 14) 2.403169 3.798103 3.455691 3.064461 2.456885 1.760506 + H ( 13) + H ( 14) 1.757003 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3283588539 1.81e-01 + 2 -155.4321729173 1.09e-02 + 3 -155.4553689570 2.84e-03 + 4 -155.4568649302 3.58e-04 + 5 -155.4568875485 1.86e-05 + 6 -155.4568876236 2.52e-06 + 7 -155.4568876247 4.34e-07 + 8 -155.4568876248 6.13e-08 + 9 -155.4568876248 7.65e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 1.00s + SCF energy in the final basis set = -155.4568876248 + Total energy in the final basis set = -155.4568876248 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0371 -11.0315 -11.0314 -1.0239 -0.9378 -0.8453 -0.7394 + -0.6067 -0.5820 -0.5389 -0.5014 -0.4994 -0.4853 -0.4242 -0.4226 + -0.4134 + -- Virtual -- + 0.6010 0.6079 0.6224 0.6756 0.7029 0.7221 0.7237 0.7411 + 0.7814 0.7949 0.8003 0.8248 0.8615 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177423 + 2 C -0.097741 + 3 C -0.097741 + 4 C -0.177423 + 5 H 0.057458 + 6 H 0.057681 + 7 H 0.056425 + 8 H 0.050616 + 9 H 0.052984 + 10 H 0.052984 + 11 H 0.050616 + 12 H 0.056425 + 13 H 0.057458 + 14 H 0.057681 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0379 + Tot 0.0379 + Quadrupole Moments (Debye-Ang) + XX -26.8631 XY -0.1268 YY -26.4919 + XZ 0.0000 YZ -0.0000 ZZ -27.0462 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5876 XYZ 0.1534 + YYZ -1.4247 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0034 + Hexadecapole Moments (Debye-Ang^3) + XXXX -268.2919 XXXY -29.8091 XXYY -56.7420 + XYYY -32.5136 YYYY -67.0856 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.0728 XYZZ -12.2924 YYZZ -32.0753 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.2711 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007266 0.0038303 -0.0038303 0.0007266 -0.0000577 -0.0006275 + 2 0.0024291 -0.0164697 0.0164697 -0.0024291 0.0001228 0.0002538 + 3 0.0004330 -0.0011175 -0.0011178 0.0004331 0.0002990 0.0006441 + 7 8 9 10 11 12 + 1 0.0001766 -0.0017595 0.0008826 -0.0008826 0.0017595 -0.0001766 + 2 0.0001434 0.0014813 0.0031183 -0.0031182 -0.0014814 -0.0001434 + 3 -0.0007489 -0.0012551 0.0017455 0.0017455 -0.0012550 -0.0007489 + 13 14 + 1 0.0000577 0.0006275 + 2 -0.0001228 -0.0002538 + 3 0.0002990 0.0006441 + Max gradient component = 1.647E-02 + RMS gradient = 3.878E-03 + Gradient time: CPU 1.50 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4132804453 0.3994960993 -0.6035344306 + 2 C 0.7513575903 0.2124146440 0.7761904232 + 3 C -0.7513514014 -0.2123830392 0.7761948896 + 4 C -1.4132747267 -0.3994918436 -0.6035260298 + 5 H 2.4421195372 0.7206757801 -0.4693048967 + 6 H 0.8946970315 1.1628080516 -1.1743317596 + 7 H 1.4201682817 -0.5174170430 -1.1846615021 + 8 H 0.8162582192 1.1756423726 1.2812673862 + 9 H 1.3372661804 -0.4804714380 1.3741361507 + 10 H -1.3372597877 0.4805148952 1.3741270822 + 11 H -0.8162518581 -1.1756007559 1.2812909679 + 12 H -1.4201627611 0.5174097794 -1.1846712737 + 13 H -2.4421137730 -0.7206688629 -0.4692897786 + 14 H -0.8946915072 -1.1628151100 -1.1743084052 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.456887625 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.002 0.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.878372 0.018366 0.045000 0.045003 0.077772 0.078121 + 0.082400 0.082415 0.084054 0.084765 0.107856 0.108013 + 0.135093 0.146471 0.159996 0.160000 0.160959 0.213293 + 0.220123 0.252568 0.273331 0.283166 0.296955 0.350057 + 0.350338 0.350642 0.352639 0.352654 0.352780 0.353247 + 0.354055 0.354270 0.357958 1.185194 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001804 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00127408 + Step Taken. Stepsize is 0.239794 + + Maximum Tolerance Cnvgd? + Gradient 0.006877 0.000300 NO + Displacement 0.145769 0.001200 NO + Energy change -0.002038 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.207889 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4158052712 0.4177070599 -0.6032247626 + 2 C 0.7502988069 0.2213795519 0.7759396758 + 3 C -0.7502926178 -0.2213479521 0.7759443196 + 4 C -1.4157995525 -0.4177027980 -0.6032160002 + 5 H 2.4500530181 0.7204804154 -0.4680443051 + 6 H 0.9137467905 1.1922932606 -1.1729881163 + 7 H 1.4081397748 -0.4960078309 -1.1882412704 + 8 H 0.8273893612 1.1611790953 1.3198532414 + 9 H 1.3375182790 -0.5022873930 1.3364664919 + 10 H -1.3375118988 0.5023301035 1.3364569912 + 11 H -0.8273829866 -1.1611367138 1.3198765402 + 12 H -1.4081342555 0.4960004963 -1.1882506222 + 13 H -2.4500472536 -0.7204734733 -0.4680291886 + 14 H -0.9137412661 -1.1923002925 -1.1729641711 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.06142904 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543871 + C ( 3) 2.646220 1.564539 + C ( 4) 2.952270 2.646220 1.543871 + H ( 5) 1.086100 2.164662 3.560444 4.032189 + H ( 6) 1.084747 2.183508 2.926730 2.888514 1.754933 + H ( 7) 1.084978 2.192124 2.931261 2.884964 1.756164 1.759266 + H ( 8) 2.144111 1.088581 2.167094 3.350069 2.454349 2.494531 + H ( 9) 2.148237 1.087525 2.179923 3.369018 2.447275 3.057540 + H ( 10) 3.369018 2.179923 1.087525 2.148237 4.201126 3.441152 + H ( 11) 3.350069 2.167094 1.088581 2.144111 4.180757 3.845067 + H ( 12) 2.884964 2.931261 2.192124 1.084978 3.931246 2.424085 + H ( 13) 4.032189 3.560444 2.164662 1.086100 5.107576 3.933288 + H ( 14) 2.888514 2.926730 2.183508 1.084747 3.933288 3.004330 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061712 + H ( 9) 2.525703 1.740008 + H ( 10) 3.861267 2.262997 2.857454 + H ( 11) 3.424998 2.851565 2.262997 1.740008 + H ( 12) 2.985880 3.424998 3.861267 2.525703 3.061712 + H ( 13) 3.931246 4.180757 4.201126 2.447275 2.454349 1.756164 + H ( 14) 2.424085 3.845067 3.441152 3.057540 2.494531 1.759266 + H ( 13) + H ( 14) 1.754933 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000172 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3193808795 1.81e-01 + 2 -155.4329005780 1.09e-02 + 3 -155.4561079600 2.84e-03 + 4 -155.4576078205 3.57e-04 + 5 -155.4576304190 1.89e-05 + 6 -155.4576304955 2.64e-06 + 7 -155.4576304967 4.41e-07 + 8 -155.4576304968 6.16e-08 + 9 -155.4576304968 7.63e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4576304968 + Total energy in the final basis set = -155.4576304968 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0374 -11.0315 -11.0314 -1.0227 -0.9377 -0.8452 -0.7399 + -0.6063 -0.5806 -0.5391 -0.5008 -0.4998 -0.4855 -0.4238 -0.4203 + -0.4166 + -- Virtual -- + 0.6054 0.6062 0.6172 0.6759 0.7033 0.7237 0.7291 0.7344 + 0.7807 0.7933 0.7990 0.8242 0.8617 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177865 + 2 C -0.097433 + 3 C -0.097433 + 4 C -0.177865 + 5 H 0.057480 + 6 H 0.057040 + 7 H 0.057096 + 8 H 0.051607 + 9 H 0.052075 + 10 H 0.052075 + 11 H 0.051607 + 12 H 0.057096 + 13 H 0.057480 + 14 H 0.057040 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0384 + Tot 0.0384 + Quadrupole Moments (Debye-Ang) + XX -26.8465 XY -0.1287 YY -26.4911 + XZ 0.0000 YZ -0.0000 ZZ -27.0412 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6631 XYZ 0.1999 + YYZ -1.3705 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0426 + Hexadecapole Moments (Debye-Ang^3) + XXXX -268.9079 XXXY -31.1571 XXYY -57.1453 + XYYY -33.8156 YYYY -68.5507 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.3370 XYZZ -12.4930 YYZZ -32.1326 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.2900 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0009823 0.0009985 -0.0009985 -0.0009823 -0.0000242 0.0001984 + 2 -0.0002663 -0.0040315 0.0040315 0.0002663 0.0001330 -0.0001186 + 3 -0.0004720 0.0002840 0.0002840 -0.0004720 -0.0003222 0.0005283 + 7 8 9 10 11 12 + 1 0.0002803 -0.0007514 0.0008896 -0.0008896 0.0007514 -0.0002803 + 2 0.0004801 0.0002753 0.0012506 -0.0012506 -0.0002753 -0.0004801 + 3 -0.0004219 0.0003170 0.0000868 0.0000868 0.0003170 -0.0004219 + 13 14 + 1 0.0000242 -0.0001984 + 2 -0.0001330 0.0001186 + 3 -0.0003222 0.0005283 + Max gradient component = 4.031E-03 + RMS gradient = 1.038E-03 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4158052712 0.4177070599 -0.6032247626 + 2 C 0.7502988069 0.2213795519 0.7759396758 + 3 C -0.7502926178 -0.2213479521 0.7759443196 + 4 C -1.4157995525 -0.4177027980 -0.6032160002 + 5 H 2.4500530181 0.7204804154 -0.4680443051 + 6 H 0.9137467905 1.1922932606 -1.1729881163 + 7 H 1.4081397748 -0.4960078309 -1.1882412704 + 8 H 0.8273893612 1.1611790953 1.3198532414 + 9 H 1.3375182790 -0.5022873930 1.3364664919 + 10 H -1.3375118988 0.5023301035 1.3364569912 + 11 H -0.8273829866 -1.1611367138 1.3198765402 + 12 H -1.4081342555 0.4960004963 -1.1882506222 + 13 H -2.4500472536 -0.7204734733 -0.4680291886 + 14 H -0.9137412661 -1.1923002925 -1.1729641711 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457630497 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.001 0.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.846416 0.015623 0.045000 0.045021 0.066031 0.077772 + 0.078254 0.082400 0.082423 0.084054 0.084572 0.107856 + 0.108071 0.145663 0.160000 0.160000 0.160000 0.160007 + 0.162156 0.215113 0.220123 0.242962 0.273410 0.283166 + 0.308957 0.350057 0.350300 0.352105 0.352654 0.352663 + 0.353247 0.354270 0.354277 0.357738 1.236530 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001235 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00020844 + Step Taken. Stepsize is 0.078298 + + Maximum Tolerance Cnvgd? + Gradient 0.005902 0.000300 NO + Displacement 0.046307 0.001200 NO + Energy change -0.000743 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.110668 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4010258330 0.4202147715 -0.6040954630 + 2 C 0.7477305314 0.2242839317 0.7786226514 + 3 C -0.7477243416 -0.2242522787 0.7786273518 + 4 C -1.4010201145 -0.4202105268 -0.6040866558 + 5 H 2.4381023551 0.7161958889 -0.4752592473 + 6 H 0.8982290336 1.1965751925 -1.1719715506 + 7 H 1.3827130729 -0.4959460994 -1.1855991662 + 8 H 0.8316923024 1.1576274127 1.3314555499 + 9 H 1.3340184990 -0.5103504500 1.3266082529 + 10 H -1.3340121224 0.5103929651 1.3265985910 + 11 H -0.8316859241 -1.1575848012 1.3314787797 + 12 H -1.3827075525 0.4959388174 -1.1856085252 + 13 H -2.4380965928 -0.7161890901 -0.4752442195 + 14 H -0.8982235089 -1.1965822042 -1.1719475256 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.36590898 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541782 + C ( 3) 2.635221 1.561272 + C ( 4) 2.925368 2.635221 1.541782 + H ( 5) 1.086154 2.161378 3.550516 4.005855 + H ( 6) 1.085368 2.184678 2.921087 2.867584 1.757095 + H ( 7) 1.085280 2.186344 2.910458 2.844831 1.757190 1.760551 + H ( 8) 2.148087 1.088028 2.170200 3.349761 2.457567 2.504614 + H ( 9) 2.144308 1.087984 2.171587 3.349051 2.443388 3.057190 + H ( 10) 3.349051 2.171587 1.087984 2.144308 4.185438 3.420029 + H ( 11) 3.349761 2.170200 1.088028 2.148087 4.179339 3.847329 + H ( 12) 2.844831 2.910458 2.186344 1.085280 3.892518 2.386158 + H ( 13) 4.005855 3.550516 2.161378 1.086154 5.082228 3.908346 + H ( 14) 2.867584 2.921087 2.184678 1.085368 3.908346 2.992398 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061616 + H ( 9) 2.512721 1.741983 + H ( 10) 3.834638 2.260357 2.856625 + H ( 11) 3.417164 2.850795 2.260357 1.741983 + H ( 12) 2.937922 3.417164 3.834638 2.512721 3.061616 + H ( 13) 3.892518 4.179339 4.185438 2.443388 2.457567 1.757190 + H ( 14) 2.386158 3.847329 3.420029 3.057190 2.504614 1.760551 + H ( 13) + H ( 14) 1.757095 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000173 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3287642864 1.81e-01 + 2 -155.4330405047 1.09e-02 + 3 -155.4561870484 2.84e-03 + 4 -155.4576798352 3.56e-04 + 5 -155.4577021625 1.85e-05 + 6 -155.4577022369 2.45e-06 + 7 -155.4577022380 4.30e-07 + 8 -155.4577022380 6.05e-08 + 9 -155.4577022380 7.55e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.29s wall 1.00s + SCF energy in the final basis set = -155.4577022380 + Total energy in the final basis set = -155.4577022380 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0313 -11.0312 -1.0241 -0.9374 -0.8454 -0.7392 + -0.6073 -0.5818 -0.5387 -0.5017 -0.4987 -0.4860 -0.4238 -0.4194 + -0.4172 + -- Virtual -- + 0.6055 0.6079 0.6194 0.6752 0.7044 0.7211 0.7308 0.7341 + 0.7804 0.7943 0.8010 0.8239 0.8637 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177515 + 2 C -0.097580 + 3 C -0.097580 + 4 C -0.177515 + 5 H 0.057272 + 6 H 0.056883 + 7 H 0.057213 + 8 H 0.051938 + 9 H 0.051788 + 10 H 0.051788 + 11 H 0.051938 + 12 H 0.057213 + 13 H 0.057272 + 14 H 0.056883 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0369 + Tot 0.0369 + Quadrupole Moments (Debye-Ang) + XX -26.8844 XY -0.1406 YY -26.4779 + XZ 0.0000 YZ -0.0000 ZZ -27.0554 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6790 XYZ 0.2182 + YYZ -1.3626 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0768 + Hexadecapole Moments (Debye-Ang^3) + XXXX -264.9579 XXXY -31.0765 XXYY -56.5298 + XYYY -33.6905 YYYY -68.7745 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.8166 XYZZ -12.3774 YYZZ -32.1733 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.6764 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003906 -0.0006854 0.0006854 0.0003906 -0.0000093 -0.0003064 + 2 -0.0008546 0.0002990 -0.0002990 0.0008546 -0.0000443 0.0002121 + 3 0.0001915 -0.0005555 -0.0005555 0.0001915 0.0002621 0.0000462 + 7 8 9 10 11 12 + 1 -0.0001230 -0.0003793 0.0001679 -0.0001679 0.0003793 0.0001230 + 2 -0.0001801 -0.0000770 0.0000370 -0.0000370 0.0000770 0.0001801 + 3 -0.0002655 0.0004068 -0.0000856 -0.0000856 0.0004068 -0.0002655 + 13 14 + 1 0.0000093 0.0003064 + 2 0.0000443 -0.0002121 + 3 0.0002621 0.0000462 + Max gradient component = 8.546E-04 + RMS gradient = 3.429E-04 + Gradient time: CPU 1.53 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4010258330 0.4202147715 -0.6040954630 + 2 C 0.7477305314 0.2242839317 0.7786226514 + 3 C -0.7477243416 -0.2242522787 0.7786273518 + 4 C -1.4010201145 -0.4202105268 -0.6040866558 + 5 H 2.4381023551 0.7161958889 -0.4752592473 + 6 H 0.8982290336 1.1965751925 -1.1719715506 + 7 H 1.3827130729 -0.4959460994 -1.1855991662 + 8 H 0.8316923024 1.1576274127 1.3314555499 + 9 H 1.3340184990 -0.5103504500 1.3266082529 + 10 H -1.3340121224 0.5103929651 1.3265985910 + 11 H -0.8316859241 -1.1575848012 1.3314787797 + 12 H -1.3827075525 0.4959388174 -1.1856085252 + 13 H -2.4380965928 -0.7161890901 -0.4752442195 + 14 H -0.8982235089 -1.1965822042 -1.1719475256 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457702238 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.000 0.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016466 0.044923 0.078604 0.082458 0.083856 0.109092 + 0.143304 0.159942 0.162756 0.201331 0.245597 0.278852 + 0.346436 0.350002 0.351822 0.352668 0.354149 0.427675 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003614 + Step Taken. Stepsize is 0.013273 + + Maximum Tolerance Cnvgd? + Gradient 0.002707 0.000300 NO + Displacement 0.008555 0.001200 NO + Energy change -0.000072 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.046201 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4074443742 0.4224398478 -0.6033354792 + 2 C 0.7487556059 0.2247509361 0.7772097528 + 3 C -0.7487494166 -0.2247193111 0.7772144629 + 4 C -1.4074386557 -0.4224355879 -0.6033266256 + 5 H 2.4440708405 0.7186130966 -0.4713854470 + 6 H 0.9073298070 1.1983741055 -1.1737499792 + 7 H 1.3918138820 -0.4937533925 -1.1843580229 + 8 H 0.8332040510 1.1588711986 1.3284017297 + 9 H 1.3333288614 -0.5098723147 1.3269783601 + 10 H -1.3333224846 0.5099148371 1.3269687077 + 11 H -0.8331976737 -1.1588286476 1.3284249847 + 12 H -1.3918083612 0.4937461350 -1.1843673355 + 13 H -2.4440650769 -0.7186062212 -0.4713703694 + 14 H -0.9073242828 -1.1983811525 -1.1737259155 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.22263426 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542354 + C ( 3) 2.640815 1.563504 + C ( 4) 2.938942 2.640815 1.542354 + H ( 5) 1.086151 2.162633 3.555697 4.019145 + H ( 6) 1.085155 2.186168 2.928149 2.882804 1.756434 + H ( 7) 1.085008 2.185754 2.915846 2.859807 1.756533 1.760151 + H ( 8) 2.145622 1.087899 2.172719 3.354487 2.455189 2.503561 + H ( 9) 2.144950 1.087953 2.172234 3.353435 2.444798 3.058304 + H ( 10) 3.353435 2.172234 1.087953 2.144950 4.188834 3.427549 + H ( 11) 3.354487 2.172719 1.087899 2.145622 4.183849 3.853144 + H ( 12) 2.859807 2.915846 2.185754 1.085008 3.908053 2.404714 + H ( 13) 4.019145 3.555697 2.162633 1.086151 5.095044 3.924283 + H ( 14) 2.882804 2.928149 2.186168 1.085155 3.924283 3.006228 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058950 + H ( 9) 2.512069 1.742077 + H ( 10) 3.839333 2.261633 2.854995 + H ( 11) 3.421561 2.854580 2.261633 1.742077 + H ( 12) 2.953592 3.421561 3.839333 2.512069 3.058950 + H ( 13) 3.908053 4.183849 4.188834 2.444798 2.455189 1.756533 + H ( 14) 2.404714 3.853144 3.427549 3.058304 2.503561 1.760151 + H ( 13) + H ( 14) 1.756434 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000172 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3249456018 1.81e-01 + 2 -155.4330347026 1.09e-02 + 3 -155.4561998310 2.84e-03 + 4 -155.4576953599 3.55e-04 + 5 -155.4577176627 1.87e-05 + 6 -155.4577177380 2.53e-06 + 7 -155.4577177392 4.36e-07 + 8 -155.4577177392 6.12e-08 + 9 -155.4577177392 7.60e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.49s wall 0.00s + SCF energy in the final basis set = -155.4577177392 + Total energy in the final basis set = -155.4577177392 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0373 -11.0314 -11.0313 -1.0235 -0.9377 -0.8452 -0.7395 + -0.6070 -0.5812 -0.5391 -0.5012 -0.4993 -0.4858 -0.4238 -0.4192 + -0.4175 + -- Virtual -- + 0.6062 0.6072 0.6174 0.6758 0.7041 0.7223 0.7315 0.7333 + 0.7805 0.7937 0.7999 0.8237 0.8630 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177706 + 2 C -0.097524 + 3 C -0.097524 + 4 C -0.177706 + 5 H 0.057382 + 6 H 0.056946 + 7 H 0.057150 + 8 H 0.051906 + 9 H 0.051845 + 10 H 0.051845 + 11 H 0.051906 + 12 H 0.057150 + 13 H 0.057382 + 14 H 0.056946 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0375 + Tot 0.0375 + Quadrupole Moments (Debye-Ang) + XX -26.8689 XY -0.1299 YY -26.4760 + XZ 0.0000 YZ -0.0000 ZZ -27.0572 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6737 XYZ 0.2126 + YYZ -1.3627 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0731 + Hexadecapole Moments (Debye-Ang^3) + XXXX -266.6719 XXXY -31.3376 XXYY -56.8373 + XYYY -33.9724 YYYY -68.9619 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.0602 XYZZ -12.4700 YYZZ -32.1614 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.4170 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001225 0.0001273 -0.0001273 -0.0001225 0.0000304 0.0000446 + 2 -0.0000825 0.0003582 -0.0003582 0.0000825 -0.0000298 0.0000710 + 3 0.0001076 -0.0001103 -0.0001102 0.0001076 -0.0000024 0.0000249 + 7 8 9 10 11 12 + 1 -0.0000725 0.0000237 0.0000482 -0.0000482 -0.0000237 0.0000725 + 2 0.0000351 -0.0000241 0.0000166 -0.0000166 0.0000241 -0.0000351 + 3 0.0000684 -0.0000402 -0.0000481 -0.0000481 -0.0000402 0.0000684 + 13 14 + 1 -0.0000304 -0.0000446 + 2 0.0000298 -0.0000710 + 3 -0.0000024 0.0000249 + Max gradient component = 3.582E-04 + RMS gradient = 1.020E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4074443742 0.4224398478 -0.6033354792 + 2 C 0.7487556059 0.2247509361 0.7772097528 + 3 C -0.7487494166 -0.2247193111 0.7772144629 + 4 C -1.4074386557 -0.4224355879 -0.6033266256 + 5 H 2.4440708405 0.7186130966 -0.4713854470 + 6 H 0.9073298070 1.1983741055 -1.1737499792 + 7 H 1.3918138820 -0.4937533925 -1.1843580229 + 8 H 0.8332040510 1.1588711986 1.3284017297 + 9 H 1.3333288614 -0.5098723147 1.3269783601 + 10 H -1.3333224846 0.5099148371 1.3269687077 + 11 H -0.8331976737 -1.1588286476 1.3284249847 + 12 H -1.3918083612 0.4937461350 -1.1843673355 + 13 H -2.4440650769 -0.7186062212 -0.4713703694 + 14 H -0.9073242828 -1.1983811525 -1.1737259155 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457717739 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.000 0.000 + Hessian updated using BFGS update + + 19 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015901 0.043567 0.078649 0.082461 0.083781 0.109759 + 0.143032 0.160038 0.161957 0.207696 0.247340 0.286987 + 0.348536 0.350436 0.351773 0.352653 0.352654 0.355323 + 0.481198 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000243 + Step Taken. Stepsize is 0.006824 + + Maximum Tolerance Cnvgd? + Gradient 0.000561 0.000300 NO + Displacement 0.004668 0.001200 NO + Energy change -0.000016 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010394 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4065807007 0.4215513692 -0.6035624301 + 2 C 0.7486361460 0.2243801772 0.7777869886 + 3 C -0.7486299564 -0.2243485407 0.7777916914 + 4 C -1.4065749822 -0.4215471137 -0.6035535945 + 5 H 2.4429835897 0.7187766996 -0.4724675933 + 6 H 0.9054680545 1.1965889385 -1.1741982408 + 7 H 1.3917273839 -0.4948194440 -1.1844341623 + 8 H 0.8328559922 1.1590908261 1.3281366304 + 9 H 1.3331381673 -0.5095864072 1.3284997567 + 10 H -1.3331317899 0.5096289598 1.3284901100 + 11 H -0.8328496150 -1.1590482804 1.3281598896 + 12 H -1.3917218632 0.4948121850 -1.1844434963 + 13 H -2.4429778265 -0.7187698456 -0.4724525128 + 14 H -0.9054625304 -1.1965959943 -1.1741742130 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.23340945 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542690 + C ( 3) 2.640125 1.563062 + C ( 4) 2.936777 2.640125 1.542690 + H ( 5) 1.086121 2.162956 3.555141 4.017042 + H ( 6) 1.085091 2.186329 2.926665 2.879157 1.756327 + H ( 7) 1.085066 2.186579 2.916267 2.858896 1.756375 1.759948 + H ( 8) 2.145830 1.087962 2.172069 3.353341 2.455313 2.503669 + H ( 9) 2.145991 1.087949 2.172187 3.353596 2.446245 3.058992 + H ( 10) 3.353596 2.172187 1.087949 2.145991 4.188823 3.427345 + H ( 11) 3.353341 2.172069 1.087962 2.145830 4.183249 3.851308 + H ( 12) 2.858896 2.916267 2.186579 1.085066 3.906666 2.402015 + H ( 13) 4.017042 3.555141 2.162956 1.086121 5.093050 3.920859 + H ( 14) 2.879157 2.926665 2.186329 1.085091 3.920859 3.001134 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059537 + H ( 9) 2.513660 1.742058 + H ( 10) 3.840386 2.261262 2.854434 + H ( 11) 3.420975 2.854530 2.261262 1.742058 + H ( 12) 2.954143 3.420975 3.840386 2.513660 3.059537 + H ( 13) 3.906666 4.183249 4.188823 2.446245 2.455313 1.756375 + H ( 14) 2.402015 3.851308 3.427345 3.058992 2.503669 1.759948 + H ( 13) + H ( 14) 1.756327 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000172 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3245926144 1.81e-01 + 2 -155.4330352047 1.09e-02 + 3 -155.4562009931 2.84e-03 + 4 -155.4576965963 3.56e-04 + 5 -155.4577189318 1.87e-05 + 6 -155.4577190071 2.53e-06 + 7 -155.4577190083 4.35e-07 + 8 -155.4577190083 6.11e-08 + 9 -155.4577190083 7.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.33s wall 0.00s + SCF energy in the final basis set = -155.4577190083 + Total energy in the final basis set = -155.4577190083 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0377 -11.0373 -11.0313 -11.0313 -1.0235 -0.9375 -0.8453 -0.7395 + -0.6070 -0.5812 -0.5389 -0.5013 -0.4992 -0.4859 -0.4237 -0.4193 + -0.4175 + -- Virtual -- + 0.6061 0.6071 0.6178 0.6756 0.7042 0.7223 0.7313 0.7332 + 0.7804 0.7937 0.8001 0.8237 0.8630 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177701 + 2 C -0.097510 + 3 C -0.097510 + 4 C -0.177701 + 5 H 0.057352 + 6 H 0.056976 + 7 H 0.057123 + 8 H 0.051888 + 9 H 0.051872 + 10 H 0.051872 + 11 H 0.051888 + 12 H 0.057123 + 13 H 0.057352 + 14 H 0.056976 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0374 + Tot 0.0374 + Quadrupole Moments (Debye-Ang) + XX -26.8727 XY -0.1310 YY -26.4770 + XZ 0.0000 YZ -0.0000 ZZ -27.0529 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6812 XYZ 0.2105 + YYZ -1.3651 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0799 + Hexadecapole Moments (Debye-Ang^3) + XXXX -266.4600 XXXY -31.2569 XXYY -56.7828 + XYYY -33.8935 YYYY -68.8874 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.0291 XYZZ -12.4490 YYZZ -32.1691 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.5220 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000250 -0.0000589 0.0000589 -0.0000250 0.0000007 0.0000669 + 2 0.0000228 -0.0000167 0.0000167 -0.0000228 -0.0000496 0.0000138 + 3 -0.0000861 0.0000868 0.0000868 -0.0000861 -0.0000242 0.0000124 + 7 8 9 10 11 12 + 1 -0.0000352 -0.0000504 0.0000164 -0.0000164 0.0000504 0.0000352 + 2 0.0000349 0.0000110 0.0000449 -0.0000449 -0.0000110 -0.0000349 + 3 -0.0000387 0.0000042 0.0000457 0.0000457 0.0000042 -0.0000387 + 13 14 + 1 -0.0000007 -0.0000669 + 2 0.0000496 -0.0000138 + 3 -0.0000242 0.0000124 + Max gradient component = 8.680E-05 + RMS gradient = 4.294E-05 + Gradient time: CPU 1.32 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4065807007 0.4215513692 -0.6035624301 + 2 C 0.7486361460 0.2243801772 0.7777869886 + 3 C -0.7486299564 -0.2243485407 0.7777916914 + 4 C -1.4065749822 -0.4215471137 -0.6035535945 + 5 H 2.4429835897 0.7187766996 -0.4724675933 + 6 H 0.9054680545 1.1965889385 -1.1741982408 + 7 H 1.3917273839 -0.4948194440 -1.1844341623 + 8 H 0.8328559922 1.1590908261 1.3281366304 + 9 H 1.3331381673 -0.5095864072 1.3284997567 + 10 H -1.3331317899 0.5096289598 1.3284901100 + 11 H -0.8328496150 -1.1590482804 1.3281598896 + 12 H -1.3917218632 0.4948121850 -1.1844434963 + 13 H -2.4429778265 -0.7187698456 -0.4724525128 + 14 H -0.9054625304 -1.1965959943 -1.1741742130 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457719008 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.000 0.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015404 0.032547 0.078407 0.082449 0.083779 0.111858 + 0.143040 0.160939 0.168618 0.204822 0.247284 0.338146 + 0.348878 0.351143 0.351979 0.353221 0.379817 0.477877 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000078 + Step Taken. Stepsize is 0.004584 + + Maximum Tolerance Cnvgd? + Gradient 0.000166 0.000300 YES + Displacement 0.003086 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005779 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4062820521 0.4211280241 -0.6035427575 + 2 C 0.7486603199 0.2242096964 0.7778124199 + 3 C -0.7486541304 -0.2241780594 0.7778171193 + 4 C -1.4062763336 -0.4211237683 -0.6035339304 + 5 H 2.4424603101 0.7192655674 -0.4726149732 + 6 H 0.9043284602 1.1954585604 -1.1744305775 + 7 H 1.3921269339 -0.4956103952 -1.1838986566 + 8 H 0.8330553401 1.1590844977 1.3278613608 + 9 H 1.3331579159 -0.5097203431 1.3285741549 + 10 H -1.3331515385 0.5097628971 1.3285645055 + 11 H -0.8330489630 -1.1590419575 1.3278846200 + 12 H -1.3921214130 0.4956031468 -1.1839080060 + 13 H -2.4424545469 -0.7192587164 -0.4725998831 + 14 H -0.9043229361 -1.1954656208 -1.1744065725 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.24490873 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542526 + C ( 3) 2.639759 1.563011 + C ( 4) 2.935962 2.639759 1.542526 + H ( 5) 1.086137 2.162778 3.554839 4.016267 + H ( 6) 1.085107 2.186049 2.925575 2.877178 1.756461 + H ( 7) 1.085091 2.186436 2.916324 2.858922 1.756431 1.760043 + H ( 8) 2.145575 1.087965 2.172043 3.352902 2.454657 2.503571 + H ( 9) 2.145903 1.087947 2.172282 3.353415 2.446475 3.058850 + H ( 10) 3.353415 2.172282 1.087947 2.145903 4.188482 3.426584 + H ( 11) 3.352902 2.172043 1.087965 2.145575 4.183157 3.850160 + H ( 12) 2.858922 2.916324 2.186436 1.085091 3.906402 2.400744 + H ( 13) 4.016267 3.554839 2.162778 1.086137 5.092322 3.919141 + H ( 14) 2.877178 2.925575 2.186049 1.085107 3.919141 2.997956 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059332 + H ( 9) 2.513204 1.742129 + H ( 10) 3.840624 2.261431 2.854567 + H ( 11) 3.420615 2.854753 2.261431 1.742129 + H ( 12) 2.955426 3.420615 3.840624 2.513204 3.059332 + H ( 13) 3.906402 4.183157 4.188482 2.446475 2.454657 1.756431 + H ( 14) 2.400744 3.850160 3.426584 3.058850 2.503571 1.760043 + H ( 13) + H ( 14) 1.756461 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000172 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3250489122 1.81e-01 + 2 -155.4330381037 1.09e-02 + 3 -155.4562019192 2.84e-03 + 4 -155.4576972401 3.56e-04 + 5 -155.4577195685 1.87e-05 + 6 -155.4577196437 2.52e-06 + 7 -155.4577196448 4.35e-07 + 8 -155.4577196449 6.11e-08 + 9 -155.4577196449 7.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4577196449 + Total energy in the final basis set = -155.4577196449 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0373 -11.0313 -11.0313 -1.0236 -0.9375 -0.8453 -0.7394 + -0.6070 -0.5813 -0.5389 -0.5013 -0.4991 -0.4859 -0.4237 -0.4193 + -0.4175 + -- Virtual -- + 0.6061 0.6071 0.6179 0.6756 0.7042 0.7221 0.7313 0.7333 + 0.7804 0.7937 0.8002 0.8237 0.8631 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177684 + 2 C -0.097517 + 3 C -0.097517 + 4 C -0.177684 + 5 H 0.057347 + 6 H 0.056983 + 7 H 0.057110 + 8 H 0.051885 + 9 H 0.051877 + 10 H 0.051877 + 11 H 0.051885 + 12 H 0.057110 + 13 H 0.057347 + 14 H 0.056983 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0374 + Tot 0.0374 + Quadrupole Moments (Debye-Ang) + XX -26.8731 XY -0.1314 YY -26.4765 + XZ 0.0000 YZ -0.0000 ZZ -27.0546 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6802 XYZ 0.2117 + YYZ -1.3648 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0811 + Hexadecapole Moments (Debye-Ang^3) + XXXX -266.3944 XXXY -31.2158 XXYY -56.7586 + XYYY -33.8567 YYYY -68.8539 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.0166 XYZZ -12.4390 YYZZ -32.1639 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.5193 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000325 -0.0000257 0.0000257 0.0000325 0.0000147 0.0000222 + 2 0.0000219 -0.0000631 0.0000631 -0.0000219 -0.0000516 0.0000270 + 3 -0.0000040 0.0000024 0.0000024 -0.0000040 0.0000006 0.0000236 + 7 8 9 10 11 12 + 1 -0.0000394 -0.0000487 0.0000290 -0.0000290 0.0000487 0.0000394 + 2 0.0000035 0.0000264 0.0000428 -0.0000428 -0.0000264 -0.0000035 + 3 -0.0000378 -0.0000184 0.0000336 0.0000336 -0.0000184 -0.0000378 + 13 14 + 1 -0.0000147 -0.0000222 + 2 0.0000516 -0.0000270 + 3 0.0000006 0.0000236 + Max gradient component = 6.312E-05 + RMS gradient = 3.167E-05 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4062820521 0.4211280241 -0.6035427575 + 2 C 0.7486603199 0.2242096964 0.7778124199 + 3 C -0.7486541304 -0.2241780594 0.7778171193 + 4 C -1.4062763336 -0.4211237683 -0.6035339304 + 5 H 2.4424603101 0.7192655674 -0.4726149732 + 6 H 0.9043284602 1.1954585604 -1.1744305775 + 7 H 1.3921269339 -0.4956103952 -1.1838986566 + 8 H 0.8330553401 1.1590844977 1.3278613608 + 9 H 1.3331579159 -0.5097203431 1.3285741549 + 10 H -1.3331515385 0.5097628971 1.3285645055 + 11 H -0.8330489630 -1.1590419575 1.3278846200 + 12 H -1.3921214130 0.4956031468 -1.1839080060 + 13 H -2.4424545469 -0.7192587164 -0.4725998831 + 14 H -0.9043229361 -1.1954656208 -1.1744065725 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457719645 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.000 0.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.006451 0.017532 0.079664 0.082697 0.083787 0.114343 + 0.143027 0.161272 0.172490 0.212359 0.249650 0.348577 + 0.349055 0.351082 0.351917 0.355229 0.412921 0.625613 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000237 + Step Taken. Stepsize is 0.018727 + + Maximum Tolerance Cnvgd? + Gradient 0.000132 0.000300 YES + Displacement 0.012542 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542526 + C ( 3) 2.639759 1.563011 + C ( 4) 2.935962 2.639759 1.542526 + H ( 5) 1.086137 2.162778 3.554839 4.016267 + H ( 6) 1.085107 2.186049 2.925575 2.877178 1.756461 + H ( 7) 1.085091 2.186436 2.916324 2.858922 1.756431 1.760043 + H ( 8) 2.145575 1.087965 2.172043 3.352902 2.454657 2.503571 + H ( 9) 2.145903 1.087947 2.172282 3.353415 2.446475 3.058850 + H ( 10) 3.353415 2.172282 1.087947 2.145903 4.188482 3.426584 + H ( 11) 3.352902 2.172043 1.087965 2.145575 4.183157 3.850160 + H ( 12) 2.858922 2.916324 2.186436 1.085091 3.906402 2.400744 + H ( 13) 4.016267 3.554839 2.162778 1.086137 5.092322 3.919141 + H ( 14) 2.877178 2.925575 2.186049 1.085107 3.919141 2.997956 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059332 + H ( 9) 2.513204 1.742129 + H ( 10) 3.840624 2.261431 2.854567 + H ( 11) 3.420615 2.854753 2.261431 1.742129 + H ( 12) 2.955426 3.420615 3.840624 2.513204 3.059332 + H ( 13) 3.906402 4.183157 4.188482 2.446475 2.454657 1.756431 + H ( 14) 2.400744 3.850160 3.426584 3.058850 2.503571 1.760043 + H ( 13) + H ( 14) 1.756461 + + Final energy is -155.457719644871 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4062820521 0.4211280241 -0.6035427575 + 2 C 0.7486603199 0.2242096964 0.7778124199 + 3 C -0.7486541304 -0.2241780594 0.7778171193 + 4 C -1.4062763336 -0.4211237683 -0.6035339304 + 5 H 2.4424603101 0.7192655674 -0.4726149732 + 6 H 0.9043284602 1.1954585604 -1.1744305775 + 7 H 1.3921269339 -0.4956103952 -1.1838986566 + 8 H 0.8330553401 1.1590844977 1.3278613608 + 9 H 1.3331579159 -0.5097203431 1.3285741549 + 10 H -1.3331515385 0.5097628971 1.3285645055 + 11 H -0.8330489630 -1.1590419575 1.3278846200 + 12 H -1.3921214130 0.4956031468 -1.1839080060 + 13 H -2.4424545469 -0.7192587164 -0.4725998831 + 14 H -0.9043229361 -1.1954656208 -1.1744065725 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087947 +H 1 1.087965 2 106.383104 +C 1 1.542526 2 108.084575 3 115.842488 0 +H 4 1.085091 1 111.441278 2 62.712895 0 +H 4 1.085107 1 111.409198 2 -176.087876 0 +H 4 1.086137 1 109.500228 2 -56.696606 0 +C 1 1.563011 2 108.731843 3 -116.922930 0 +H 8 1.087947 1 108.731843 2 115.373653 0 +H 8 1.087965 1 108.712351 2 -0.050559 0 +C 8 1.542526 1 116.425487 2 -122.313186 0 +H 11 1.085091 8 111.441278 1 -59.938641 0 +H 11 1.085107 8 111.409198 1 61.260588 0 +H 11 1.086137 8 109.500228 1 -179.348141 0 +$end + +PES scan, value: 0.0000 energy: -155.4577196449 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542526 + C ( 3) 2.639759 1.563011 + C ( 4) 2.935962 2.639759 1.542526 + H ( 5) 1.086137 2.162778 3.554839 4.016267 + H ( 6) 1.085107 2.186049 2.925575 2.877178 1.756461 + H ( 7) 1.085091 2.186436 2.916324 2.858922 1.756431 1.760043 + H ( 8) 2.145575 1.087965 2.172043 3.352902 2.454657 2.503571 + H ( 9) 2.145903 1.087947 2.172282 3.353415 2.446475 3.058850 + H ( 10) 3.353415 2.172282 1.087947 2.145903 4.188482 3.426584 + H ( 11) 3.352902 2.172043 1.087965 2.145575 4.183157 3.850160 + H ( 12) 2.858922 2.916324 2.186436 1.085091 3.906402 2.400744 + H ( 13) 4.016267 3.554839 2.162778 1.086137 5.092322 3.919141 + H ( 14) 2.877178 2.925575 2.186049 1.085107 3.919141 2.997956 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059332 + H ( 9) 2.513204 1.742129 + H ( 10) 3.840624 2.261431 2.854567 + H ( 11) 3.420615 2.854753 2.261431 1.742129 + H ( 12) 2.955426 3.420615 3.840624 2.513204 3.059332 + H ( 13) 3.906402 4.183157 4.188482 2.446475 2.454657 1.756431 + H ( 14) 2.400744 3.850160 3.426584 3.058850 2.503571 1.760043 + H ( 13) + H ( 14) 1.756461 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000172 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3250489294 1.81e-01 + 2 -155.4330381209 1.09e-02 + 3 -155.4562019364 2.84e-03 + 4 -155.4576972573 3.56e-04 + 5 -155.4577195857 1.87e-05 + 6 -155.4577196608 2.52e-06 + 7 -155.4577196620 4.35e-07 + 8 -155.4577196621 6.11e-08 + 9 -155.4577196621 7.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4577196621 + Total energy in the final basis set = -155.4577196621 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0373 -11.0313 -11.0313 -1.0236 -0.9375 -0.8453 -0.7394 + -0.6070 -0.5813 -0.5389 -0.5013 -0.4991 -0.4859 -0.4237 -0.4193 + -0.4175 + -- Virtual -- + 0.6061 0.6071 0.6179 0.6756 0.7042 0.7221 0.7313 0.7333 + 0.7804 0.7937 0.8002 0.8237 0.8631 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177684 + 2 C -0.097517 + 3 C -0.097517 + 4 C -0.177684 + 5 H 0.057347 + 6 H 0.056983 + 7 H 0.057110 + 8 H 0.051885 + 9 H 0.051877 + 10 H 0.051877 + 11 H 0.051885 + 12 H 0.057110 + 13 H 0.057347 + 14 H 0.056983 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0374 + Tot 0.0374 + Quadrupole Moments (Debye-Ang) + XX -26.8731 XY -0.1314 YY -26.4765 + XZ 0.0000 YZ -0.0000 ZZ -27.0546 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6802 XYZ 0.2117 + YYZ -1.3648 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0811 + Hexadecapole Moments (Debye-Ang^3) + XXXX -266.3944 XXXY -31.2158 XXYY -56.7586 + XYYY -33.8567 YYYY -68.8539 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.0166 XYZZ -12.4390 YYZZ -32.1639 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.5193 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000325 -0.0000257 0.0000257 0.0000325 0.0000147 0.0000222 + 2 0.0000219 -0.0000631 0.0000631 -0.0000219 -0.0000516 0.0000270 + 3 -0.0000040 0.0000024 0.0000024 -0.0000040 0.0000006 0.0000236 + 7 8 9 10 11 12 + 1 -0.0000394 -0.0000487 0.0000290 -0.0000290 0.0000487 0.0000394 + 2 0.0000035 0.0000264 0.0000428 -0.0000428 -0.0000264 -0.0000035 + 3 -0.0000378 -0.0000184 0.0000336 0.0000336 -0.0000184 -0.0000378 + 13 14 + 1 -0.0000147 -0.0000222 + 2 0.0000516 -0.0000270 + 3 0.0000006 0.0000236 + Max gradient component = 6.312E-05 + RMS gradient = 3.167E-05 + Gradient time: CPU 1.62 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4062820521 0.4211280241 -0.6035427575 + 2 C 0.7486603199 0.2242096964 0.7778124199 + 3 C -0.7486541304 -0.2241780594 0.7778171193 + 4 C -1.4062763336 -0.4211237683 -0.6035339304 + 5 H 2.4424603101 0.7192655674 -0.4726149732 + 6 H 0.9043284602 1.1954585604 -1.1744305775 + 7 H 1.3921269339 -0.4956103952 -1.1838986566 + 8 H 0.8330553401 1.1590844977 1.3278613608 + 9 H 1.3331579159 -0.5097203431 1.3285741549 + 10 H -1.3331515385 0.5097628971 1.3285645055 + 11 H -0.8330489630 -1.1590419575 1.3278846200 + 12 H -1.3921214130 0.4956031468 -1.1839080060 + 13 H -2.4424545469 -0.7192587164 -0.4725998831 + 14 H -0.9043229361 -1.1954656208 -1.1744065725 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457719662 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.000 15.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.052694 0.065867 0.077710 + 0.077710 0.082327 0.082327 0.084093 0.084093 0.108181 + 0.108181 0.124738 0.135306 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.220144 0.220144 0.265740 + 0.282964 0.282964 0.350489 0.350489 0.350509 0.350509 + 0.352629 0.352629 0.353842 0.353842 0.353861 0.353861 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03462956 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03175060 + Step Taken. Stepsize is 0.253375 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253369 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.780103 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3952290983 0.4805763632 -0.6005006720 + 2 C 0.7639043224 0.1652724945 0.7711381128 + 3 C -0.7638981351 -0.1652409898 0.7711416490 + 4 C -1.3952233787 -0.4805720471 -0.6004906703 + 5 H 2.4437273141 0.7311738218 -0.4680394276 + 6 H 0.9066651304 1.3242331811 -1.0769634081 + 7 H 1.3362841098 -0.3716805063 -1.2694950670 + 8 H 0.9210701413 1.0915895288 1.3196579794 + 9 H 1.2839100182 -0.6142128197 1.3239625319 + 10 H -1.2839036424 0.6142552824 1.3239507944 + 11 H -0.9210637670 -1.0915471512 1.3196799306 + 12 H -1.3362786181 0.3716715613 -1.2695019788 + 13 H -2.4437215493 -0.7311668801 -0.4680241011 + 14 H -0.9066595733 -1.3242383094 -1.0769368498 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.21097516 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542524 + C ( 3) 2.638241 1.563144 + C ( 4) 2.951344 2.638241 1.542524 + H ( 5) 1.086137 2.162778 3.553588 4.027830 + H ( 6) 1.085112 2.186104 2.902552 2.963619 1.756436 + H ( 7) 1.085067 2.186349 2.935572 2.814348 1.756431 1.760047 + H ( 8) 2.070066 1.087951 2.172467 3.394684 2.375762 2.407930 + H ( 9) 2.216870 1.087942 2.168111 3.301384 2.523195 3.108751 + H ( 10) 3.301384 2.168111 1.087942 2.216870 4.137648 3.326717 + H ( 11) 3.394684 2.172467 1.087951 2.070066 4.223751 3.862705 + H ( 12) 2.814348 2.935572 2.186349 1.085067 3.880725 2.444431 + H ( 13) 4.027830 3.553588 2.162778 1.086137 5.101529 3.977508 + H ( 14) 2.963619 2.902552 2.186104 1.085112 3.977508 3.209758 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.002878 + H ( 9) 2.605300 1.743970 + H ( 10) 3.816204 2.256053 2.846542 + H ( 11) 3.509652 2.856491 2.256053 1.743970 + H ( 12) 2.774016 3.509652 3.816204 2.605300 3.002878 + H ( 13) 3.880725 4.223751 4.137648 2.523195 2.375762 1.756431 + H ( 14) 2.444431 3.862705 3.326717 3.108751 2.407930 1.760047 + H ( 13) + H ( 14) 1.756436 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3271394191 1.81e-01 + 2 -155.4287377302 1.09e-02 + 3 -155.4519072292 2.84e-03 + 4 -155.4534057268 3.51e-04 + 5 -155.4534275522 1.89e-05 + 6 -155.4534276300 2.55e-06 + 7 -155.4534276312 4.83e-07 + 8 -155.4534276313 7.42e-08 + 9 -155.4534276313 8.65e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 1.00s + SCF energy in the final basis set = -155.4534276313 + Total energy in the final basis set = -155.4534276313 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0369 -11.0365 -11.0316 -11.0315 -1.0237 -0.9381 -0.8448 -0.7392 + -0.6071 -0.5811 -0.5398 -0.5014 -0.4999 -0.4867 -0.4201 -0.4200 + -0.4152 + -- Virtual -- + 0.6035 0.6044 0.6180 0.6694 0.7090 0.7254 0.7256 0.7409 + 0.7791 0.7941 0.7985 0.8237 0.8641 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177185 + 2 C -0.098504 + 3 C -0.098504 + 4 C -0.177185 + 5 H 0.057384 + 6 H 0.058392 + 7 H 0.055504 + 8 H 0.050443 + 9 H 0.053967 + 10 H 0.053967 + 11 H 0.050443 + 12 H 0.055504 + 13 H 0.057384 + 14 H 0.058392 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0462 + Tot 0.0462 + Quadrupole Moments (Debye-Ang) + XX -26.9276 XY -0.0140 YY -26.3777 + XZ 0.0000 YZ -0.0000 ZZ -27.0767 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5884 XYZ 0.1013 + YYZ -1.3358 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0241 + Hexadecapole Moments (Debye-Ang^3) + XXXX -264.9957 XXXY -33.3448 XXYY -57.1243 + XYYY -35.9650 YYYY -71.9685 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.5276 XYZZ -13.3806 YYZZ -32.7291 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -139.2377 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0040698 0.0058581 -0.0058581 0.0040698 -0.0000016 0.0014653 + 2 0.0157105 -0.0203610 0.0203610 -0.0157105 -0.0000811 0.0001069 + 3 0.0024999 -0.0013703 -0.0013707 0.0025002 0.0000605 -0.0019558 + 7 8 9 10 11 12 + 1 -0.0010241 0.0043639 -0.0060619 0.0060619 -0.0043639 0.0010241 + 2 -0.0008130 0.0039950 0.0007487 -0.0007485 -0.0039952 0.0008131 + 3 0.0020659 -0.0103204 0.0090203 0.0090203 -0.0103203 0.0020659 + 13 14 + 1 0.0000016 -0.0014653 + 2 0.0000811 -0.0001069 + 3 0.0000605 -0.0019558 + Max gradient component = 2.036E-02 + RMS gradient = 6.875E-03 + Gradient time: CPU 1.35 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3952290983 0.4805763632 -0.6005006720 + 2 C 0.7639043224 0.1652724945 0.7711381128 + 3 C -0.7638981351 -0.1652409898 0.7711416490 + 4 C -1.3952233787 -0.4805720471 -0.6004906703 + 5 H 2.4437273141 0.7311738218 -0.4680394276 + 6 H 0.9066651304 1.3242331811 -1.0769634081 + 7 H 1.3362841098 -0.3716805063 -1.2694950670 + 8 H 0.9210701413 1.0915895288 1.3196579794 + 9 H 1.2839100182 -0.6142128197 1.3239625319 + 10 H -1.2839036424 0.6142552824 1.3239507944 + 11 H -0.9210637670 -1.0915471512 1.3196799306 + 12 H -1.3362786181 0.3716715613 -1.2695019788 + 13 H -2.4437215493 -0.7311668801 -0.4680241011 + 14 H -0.9066595733 -1.3242383094 -1.0769368498 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.453427631 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 14.517 15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.939285 0.044998 0.045000 0.059968 0.065867 0.077710 + 0.077730 0.082327 0.082331 0.084093 0.084499 0.108181 + 0.108182 0.135306 0.151085 0.160000 0.195617 0.220144 + 0.222532 0.265782 0.282964 0.283224 0.350489 0.350499 + 0.350509 0.351316 0.352629 0.352629 0.353842 0.353845 + 0.353861 0.354041 1.075530 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00044361 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00385080 + Step Taken. Stepsize is 0.158029 + + Maximum Tolerance Cnvgd? + Gradient 0.023163 0.000300 NO + Displacement 0.115322 0.001200 NO + Energy change 0.004292 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.163127 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3938904276 0.4755394366 -0.6015583690 + 2 C 0.7649135002 0.1596109941 0.7720320617 + 3 C -0.7649073126 -0.1595794717 0.7720354860 + 4 C -1.3938847083 -0.4755351417 -0.6015484676 + 5 H 2.4423163803 0.7277773361 -0.4715666294 + 6 H 0.8966268448 1.3239254716 -1.0597004616 + 7 H 1.3364242608 -0.3653039687 -1.2857757751 + 8 H 0.9084812830 1.0710176202 1.3505299467 + 9 H 1.3066040307 -0.6237080279 1.2957996540 + 10 H -1.3065976644 0.6237499323 1.2957877359 + 11 H -0.9084748981 -1.0709746305 1.3505514858 + 12 H -1.3364187747 0.3652947010 -1.2857825604 + 13 H -2.4423106167 -0.7277704642 -0.4715513707 + 14 H -0.8966212819 -1.3239302577 -1.0596739128 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.21991074 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543429 + C ( 3) 2.636388 1.562765 + C ( 4) 2.945545 2.636388 1.543429 + H ( 5) 1.086149 2.164031 3.552497 4.022598 + H ( 6) 1.084861 2.174447 2.883876 2.948628 1.757968 + H ( 7) 1.085575 2.199257 2.948305 2.816896 1.755210 1.760122 + H ( 8) 2.097824 1.089006 2.156213 3.391655 2.406346 2.423492 + H ( 9) 2.194523 1.086899 2.186528 3.303714 2.497987 3.083786 + H ( 10) 3.303714 2.186528 1.086899 2.194523 4.145928 3.300419 + H ( 11) 3.391655 2.156213 1.089006 2.097824 4.217040 3.847500 + H ( 12) 2.816896 2.948305 2.199257 1.085575 3.882419 2.440610 + H ( 13) 4.022598 3.552497 2.164031 1.086149 5.096881 3.962812 + H ( 14) 2.948628 2.883876 2.174447 1.084861 3.962812 3.197949 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.032534 + H ( 9) 2.594647 1.741721 + H ( 10) 3.824691 2.260447 2.895682 + H ( 11) 3.533803 2.808818 2.260447 1.741721 + H ( 12) 2.770896 3.533803 3.824691 2.594647 3.032534 + H ( 13) 3.882419 4.217040 4.145928 2.497987 2.406346 1.755210 + H ( 14) 2.440610 3.847500 3.300419 3.083786 2.423492 1.760122 + H ( 13) + H ( 14) 1.757968 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000166 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3235830153 1.81e-01 + 2 -155.4311582358 1.09e-02 + 3 -155.4543393130 2.84e-03 + 4 -155.4558378151 3.54e-04 + 5 -155.4558599846 1.87e-05 + 6 -155.4558600599 2.52e-06 + 7 -155.4558600611 4.37e-07 + 8 -155.4558600611 6.17e-08 + 9 -155.4558600611 7.70e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.46s wall 0.00s + SCF energy in the final basis set = -155.4558600611 + Total energy in the final basis set = -155.4558600611 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0370 -11.0314 -11.0313 -1.0236 -0.9375 -0.8450 -0.7396 + -0.6068 -0.5810 -0.5396 -0.5007 -0.4996 -0.4853 -0.4219 -0.4208 + -0.4163 + -- Virtual -- + 0.6042 0.6062 0.6197 0.6744 0.7028 0.7225 0.7249 0.7430 + 0.7794 0.7924 0.7986 0.8233 0.8631 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177380 + 2 C -0.097905 + 3 C -0.097905 + 4 C -0.177380 + 5 H 0.057251 + 6 H 0.057623 + 7 H 0.056257 + 8 H 0.050778 + 9 H 0.053375 + 10 H 0.053375 + 11 H 0.050778 + 12 H 0.056257 + 13 H 0.057251 + 14 H 0.057623 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0482 + Tot 0.0482 + Quadrupole Moments (Debye-Ang) + XX -26.8944 XY -0.0969 YY -26.4443 + XZ 0.0000 YZ -0.0000 ZZ -27.0532 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6263 XYZ 0.1637 + YYZ -1.2744 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0382 + Hexadecapole Moments (Debye-Ang^3) + XXXX -264.7024 XXXY -32.9526 XXYY -57.1227 + XYYY -35.4715 YYYY -71.3720 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.4934 XYZZ -13.1597 YYZZ -32.7248 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -139.4233 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0020253 0.0049876 -0.0049876 0.0020253 0.0000797 -0.0000272 + 2 0.0080413 -0.0204631 0.0204631 -0.0080413 -0.0003709 -0.0001931 + 3 0.0006706 -0.0005783 -0.0005787 0.0006707 -0.0000185 0.0001413 + 7 8 9 10 11 12 + 1 0.0002849 0.0001577 -0.0017357 0.0017357 -0.0001577 -0.0002849 + 2 -0.0000800 0.0035193 0.0026288 -0.0026287 -0.0035194 0.0000800 + 3 -0.0002738 -0.0057350 0.0057939 0.0057939 -0.0057349 -0.0002738 + 13 14 + 1 -0.0000797 0.0000272 + 2 0.0003709 0.0001931 + 3 -0.0000185 0.0001413 + Max gradient component = 2.046E-02 + RMS gradient = 5.356E-03 + Gradient time: CPU 1.50 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3938904276 0.4755394366 -0.6015583690 + 2 C 0.7649135002 0.1596109941 0.7720320617 + 3 C -0.7649073126 -0.1595794717 0.7720354860 + 4 C -1.3938847083 -0.4755351417 -0.6015484676 + 5 H 2.4423163803 0.7277773361 -0.4715666294 + 6 H 0.8966268448 1.3239254716 -1.0597004616 + 7 H 1.3364242608 -0.3653039687 -1.2857757751 + 8 H 0.9084812830 1.0710176202 1.3505299467 + 9 H 1.3066040307 -0.6237080279 1.2957996540 + 10 H -1.3065976644 0.6237499323 1.2957877359 + 11 H -0.9084748981 -1.0709746305 1.3505514858 + 12 H -1.3364187747 0.3652947010 -1.2857825604 + 13 H -2.4423106167 -0.7277704642 -0.4715513707 + 14 H -0.8966212819 -1.3239302577 -1.0596739128 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.455860061 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 14.998 15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.922761 0.031824 0.045000 0.045007 0.065867 0.077708 + 0.077710 0.082323 0.082327 0.084093 0.084654 0.108181 + 0.108181 0.135306 0.139581 0.159988 0.160000 0.209962 + 0.220144 0.240261 0.265729 0.282964 0.286244 0.350489 + 0.350498 0.350509 0.352034 0.352629 0.352629 0.353842 + 0.353847 0.353861 0.356492 1.103331 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000020 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00313632 + Step Taken. Stepsize is 0.295456 + + Maximum Tolerance Cnvgd? + Gradient 0.008041 0.000300 NO + Displacement 0.187230 0.001200 NO + Energy change -0.002432 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.244020 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3944285634 0.4866547950 -0.6001107436 + 2 C 0.7632519022 0.1653870987 0.7698956114 + 3 C -0.7632457154 -0.1653556186 0.7698991496 + 4 C -1.3944228436 -0.4866504713 -0.6001006217 + 5 H 2.4456923417 0.7267780885 -0.4698495588 + 6 H 0.9078963148 1.3454645204 -1.0515284234 + 7 H 1.3227624727 -0.3485751017 -1.2889187707 + 8 H 0.9062641390 1.0417605977 1.4006571830 + 9 H 1.3212262202 -0.6403531941 1.2396150455 + 10 H -1.3212198731 0.6403939848 1.2396028024 + 11 H -0.9062577370 -1.0417166145 1.4006781415 + 12 H -1.3227569878 0.3485657717 -1.2889252291 + 13 H -2.4456865775 -0.7267711826 -0.4698343187 + 14 H -0.9078907490 -1.3454691446 -1.0515014439 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.20267859 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542243 + C ( 3) 2.637727 1.561917 + C ( 4) 2.953814 2.637727 1.542243 + H ( 5) 1.086178 2.163963 3.553894 4.029374 + H ( 6) 1.085378 2.175107 2.897049 2.976761 1.756684 + H ( 7) 1.084989 2.194522 2.936619 2.806534 1.757336 1.760181 + H ( 8) 2.132960 1.089194 2.154588 3.410606 2.442918 2.470921 + H ( 9) 2.158726 1.086825 2.188899 3.283737 2.460842 3.060008 + H ( 10) 3.283737 2.188899 1.086825 2.158726 4.137550 3.273433 + H ( 11) 3.410606 2.154588 1.089194 2.132960 4.226348 3.873384 + H ( 12) 2.806534 2.936619 2.194522 1.084989 3.874937 2.454787 + H ( 13) 4.029374 3.553894 2.163963 1.086178 5.102783 3.984852 + H ( 14) 2.976761 2.897049 2.175107 1.085378 3.984852 3.246260 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056194 + H ( 9) 2.545313 1.740010 + H ( 10) 3.789739 2.269079 2.936466 + H ( 11) 3.561307 2.761542 2.269079 1.740010 + H ( 12) 2.735832 3.561307 3.789739 2.545313 3.056194 + H ( 13) 3.874937 4.226348 4.137550 2.460842 2.442918 1.757336 + H ( 14) 2.454787 3.873384 3.273433 3.060008 2.470921 1.760181 + H ( 13) + H ( 14) 1.756684 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3264599220 1.81e-01 + 2 -155.4332889704 1.09e-02 + 3 -155.4564739171 2.84e-03 + 4 -155.4579696575 3.56e-04 + 5 -155.4579920722 1.87e-05 + 6 -155.4579921478 2.60e-06 + 7 -155.4579921490 4.37e-07 + 8 -155.4579921491 6.21e-08 + 9 -155.4579921491 7.70e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.53s wall 1.00s + SCF energy in the final basis set = -155.4579921491 + Total energy in the final basis set = -155.4579921491 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0374 -11.0313 -11.0313 -1.0238 -0.9378 -0.8450 -0.7399 + -0.6062 -0.5814 -0.5401 -0.5011 -0.5000 -0.4842 -0.4234 -0.4217 + -0.4163 + -- Virtual -- + 0.6057 0.6087 0.6195 0.6774 0.6996 0.7255 0.7283 0.7380 + 0.7813 0.7937 0.7970 0.8225 0.8603 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177853 + 2 C -0.097379 + 3 C -0.097379 + 4 C -0.177853 + 5 H 0.057403 + 6 H 0.056482 + 7 H 0.057517 + 8 H 0.051631 + 9 H 0.052199 + 10 H 0.052199 + 11 H 0.051631 + 12 H 0.057517 + 13 H 0.057403 + 14 H 0.056482 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0456 + Tot 0.0456 + Quadrupole Moments (Debye-Ang) + XX -26.8581 XY -0.1404 YY -26.4976 + XZ 0.0000 YZ -0.0000 ZZ -27.0439 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6594 XYZ 0.2511 + YYZ -1.2480 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0003 + Hexadecapole Moments (Debye-Ang^3) + XXXX -264.6038 XXXY -33.7247 XXYY -57.3638 + XYYY -36.2095 YYYY -72.2793 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.5745 XYZZ -13.1152 YYZZ -32.7711 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.8506 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006947 0.0018017 -0.0018018 -0.0006947 0.0000595 -0.0003948 + 2 -0.0005388 -0.0104564 0.0104564 0.0005388 0.0001490 0.0000702 + 3 0.0001381 -0.0011255 -0.0011257 0.0001381 -0.0000366 0.0008928 + 7 8 9 10 11 12 + 1 0.0002337 -0.0015522 0.0012280 -0.0012280 0.0015522 -0.0002337 + 2 0.0004196 0.0017987 0.0028626 -0.0028626 -0.0017987 -0.0004196 + 3 -0.0005659 -0.0011734 0.0018705 0.0018706 -0.0011734 -0.0005659 + 13 14 + 1 -0.0000595 0.0003948 + 2 -0.0001490 -0.0000702 + 3 -0.0000366 0.0008928 + Max gradient component = 1.046E-02 + RMS gradient = 2.549E-03 + Gradient time: CPU 1.37 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3944285634 0.4866547950 -0.6001107436 + 2 C 0.7632519022 0.1653870987 0.7698956114 + 3 C -0.7632457154 -0.1653556186 0.7698991496 + 4 C -1.3944228436 -0.4866504713 -0.6001006217 + 5 H 2.4456923417 0.7267780885 -0.4698495588 + 6 H 0.9078963148 1.3454645204 -1.0515284234 + 7 H 1.3227624727 -0.3485751017 -1.2889187707 + 8 H 0.9062641390 1.0417605977 1.4006571830 + 9 H 1.3212262202 -0.6403531941 1.2396150455 + 10 H -1.3212198731 0.6403939848 1.2396028024 + 11 H -0.9062577370 -1.0417166145 1.4006781415 + 12 H -1.3227569878 0.3485657717 -1.2889252291 + 13 H -2.4456865775 -0.7267711826 -0.4698343187 + 14 H -0.9078907490 -1.3454691446 -1.0515014439 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457992149 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 14.998 15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.879768 0.018431 0.045014 0.065867 0.077710 0.078077 + 0.082327 0.082335 0.084093 0.084820 0.108181 0.108429 + 0.135306 0.146152 0.160000 0.160000 0.160222 0.220144 + 0.221649 0.252428 0.266241 0.282964 0.286429 0.350489 + 0.350498 0.350509 0.352620 0.352629 0.353144 0.353842 + 0.353860 0.353861 0.357472 1.182532 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001790 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00124982 + Step Taken. Stepsize is 0.237122 + + Maximum Tolerance Cnvgd? + Gradient 0.006865 0.000300 NO + Displacement 0.147242 0.001200 NO + Energy change -0.002132 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.216016 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3784530356 0.4986089394 -0.6002914336 + 2 C 0.7602214573 0.1726035998 0.7750358425 + 3 C -0.7602152687 -0.1725720178 0.7750395228 + 4 C -1.3784473158 -0.4986046193 -0.6002810801 + 5 H 2.4345976974 0.7214050214 -0.4807066090 + 6 H 0.9020631391 1.3654522921 -1.0478988333 + 7 H 1.2855506190 -0.3349402774 -1.2886844665 + 8 H 0.9165135831 1.0203716193 1.4394573697 + 9 H 1.3170887099 -0.6583386731 1.2028484051 + 10 H -1.3170823754 0.6583787350 1.2028358041 + 11 H -0.9165071679 -1.0203268670 1.4394779077 + 12 H -1.2855451341 0.3349309520 -1.2886906673 + 13 H -2.4345919369 -0.7213983308 -0.4806914792 + 14 H -0.9020575721 -1.3654568443 -1.0478714596 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.39179048 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542730 + C ( 3) 2.629814 1.559126 + C ( 4) 2.931712 2.629814 1.542730 + H ( 5) 1.085993 2.163702 3.547242 4.005251 + H ( 6) 1.085687 2.183139 2.907197 2.979228 1.756464 + H ( 7) 1.085044 2.189181 2.910409 2.756369 1.757556 1.759652 + H ( 8) 2.155504 1.088390 2.162403 3.425590 2.465966 2.511221 + H ( 9) 2.143270 1.087929 2.175817 3.246953 2.446809 3.055133 + H ( 10) 3.246953 2.175817 1.087929 2.143270 4.112589 3.238883 + H ( 11) 3.425590 2.162403 1.088390 2.155504 4.236820 3.896945 + H ( 12) 2.756369 2.910409 2.189181 1.085044 3.826443 2.430141 + H ( 13) 4.005251 3.547242 2.163702 1.085993 5.078453 3.976171 + H ( 14) 2.979228 2.907197 2.183139 1.085687 3.976171 3.273029 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.068520 + H ( 9) 2.512632 1.741985 + H ( 10) 3.737386 2.275078 2.944928 + H ( 11) 3.572350 2.743067 2.275078 1.741985 + H ( 12) 2.656927 3.572350 3.737386 2.512632 3.068520 + H ( 13) 3.826443 4.236820 4.112589 2.446809 2.465966 1.757556 + H ( 14) 2.430141 3.896945 3.238883 3.055133 2.511221 1.759652 + H ( 13) + H ( 14) 1.756464 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3283268342 1.81e-01 + 2 -155.4340249158 1.09e-02 + 3 -155.4571940470 2.84e-03 + 4 -155.4586867279 3.55e-04 + 5 -155.4587089974 1.86e-05 + 6 -155.4587090721 2.47e-06 + 7 -155.4587090732 4.33e-07 + 8 -155.4587090732 6.28e-08 + 9 -155.4587090732 7.85e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.50s wall 0.00s + SCF energy in the final basis set = -155.4587090732 + Total energy in the final basis set = -155.4587090732 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0374 -11.0312 -11.0312 -1.0244 -0.9369 -0.8456 -0.7397 + -0.6060 -0.5824 -0.5396 -0.5020 -0.4989 -0.4840 -0.4242 -0.4196 + -0.4183 + -- Virtual -- + 0.6077 0.6106 0.6203 0.6764 0.6987 0.7249 0.7322 0.7350 + 0.7807 0.7950 0.7975 0.8211 0.8590 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177857 + 2 C -0.097133 + 3 C -0.097133 + 4 C -0.177857 + 5 H 0.057248 + 6 H 0.055887 + 7 H 0.058254 + 8 H 0.052442 + 9 H 0.051160 + 10 H 0.051160 + 11 H 0.052442 + 12 H 0.058254 + 13 H 0.057248 + 14 H 0.055887 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0381 + Tot 0.0381 + Quadrupole Moments (Debye-Ang) + XX -26.8901 XY -0.1529 YY -26.5170 + XZ 0.0000 YZ -0.0000 ZZ -27.0194 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7675 XYZ 0.3087 + YYZ -1.2806 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0704 + Hexadecapole Moments (Debye-Ang^3) + XXXX -260.4388 XXXY -34.2126 XXYY -56.8903 + XYYY -36.6650 YYYY -73.3010 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.0867 XYZZ -12.9777 YYZZ -32.9988 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -139.3352 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004102 -0.0012269 0.0012269 -0.0004102 -0.0001593 -0.0002185 + 2 -0.0036031 0.0012816 -0.0012816 0.0036031 0.0000358 0.0000841 + 3 -0.0008273 0.0002778 0.0002779 -0.0008274 0.0001093 0.0002981 + 7 8 9 10 11 12 + 1 -0.0000994 -0.0011999 0.0008346 -0.0008346 0.0011999 0.0000994 + 2 0.0001303 0.0002106 0.0009931 -0.0009931 -0.0002106 -0.0001303 + 3 -0.0007864 0.0006167 0.0003118 0.0003118 0.0006167 -0.0007864 + 13 14 + 1 0.0001593 0.0002185 + 2 -0.0000358 -0.0000841 + 3 0.0001093 0.0002981 + Max gradient component = 3.603E-03 + RMS gradient = 1.013E-03 + Gradient time: CPU 1.58 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3784530356 0.4986089394 -0.6002914336 + 2 C 0.7602214573 0.1726035998 0.7750358425 + 3 C -0.7602152687 -0.1725720178 0.7750395228 + 4 C -1.3784473158 -0.4986046193 -0.6002810801 + 5 H 2.4345976974 0.7214050214 -0.4807066090 + 6 H 0.9020631391 1.3654522921 -1.0478988333 + 7 H 1.2855506190 -0.3349402774 -1.2886844665 + 8 H 0.9165135831 1.0203716193 1.4394573697 + 9 H 1.3170887099 -0.6583386731 1.2028484051 + 10 H -1.3170823754 0.6583787350 1.2028358041 + 11 H -0.9165071679 -1.0203268670 1.4394779077 + 12 H -1.2855451341 0.3349309520 -1.2886906673 + 13 H -2.4345919369 -0.7213983308 -0.4806914792 + 14 H -0.9020575721 -1.3654568443 -1.0478714596 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458709073 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 14.999 15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.847171 0.016023 0.045105 0.065867 0.077710 0.078164 + 0.082327 0.082347 0.084093 0.084597 0.108181 0.109177 + 0.145552 0.160000 0.160000 0.160004 0.160560 0.220144 + 0.227785 0.243053 0.275002 0.282964 0.287015 0.350489 + 0.350509 0.350548 0.352375 0.352629 0.352870 0.353842 + 0.353861 0.354315 0.355679 1.233292 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001301 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00019883 + Step Taken. Stepsize is 0.070250 + + Maximum Tolerance Cnvgd? + Gradient 0.006006 0.000300 NO + Displacement 0.044259 0.001200 NO + Energy change -0.000717 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.098107 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3883222631 0.5079901063 -0.5979335985 + 2 C 0.7611572635 0.1770284309 0.7716704421 + 3 C -0.7611510761 -0.1769969156 0.7716742103 + 4 C -1.3883165426 -0.5079857394 -0.5979230558 + 5 H 2.4452110613 0.7249774248 -0.4724374496 + 6 H 0.9191507826 1.3773965347 -1.0479337553 + 7 H 1.2961721908 -0.3253102386 -1.2858250348 + 8 H 0.9223325643 1.0172739073 1.4435306381 + 9 H 1.3143889035 -0.6621970873 1.1886887071 + 10 H -1.3143825738 0.6622368686 1.1886760287 + 11 H -0.9223261477 -1.0172290743 1.4435511167 + 12 H -1.2961667049 0.3253009699 -1.2858310412 + 13 H -2.4452052979 -0.7249705703 -0.4724222454 + 14 H -0.9191452155 -1.3774010875 -1.0479061389 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.18275161 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542299 + C ( 3) 2.639179 1.562932 + C ( 4) 2.956675 2.639179 1.542299 + H ( 5) 1.086207 2.164276 3.555577 4.028881 + H ( 6) 1.085583 2.185590 2.924128 3.013566 1.756618 + H ( 7) 1.084470 2.184462 2.913396 2.777239 1.756415 1.760099 + H ( 8) 2.155016 1.087835 2.170666 3.439920 2.464859 2.517358 + H ( 9) 2.137013 1.088241 2.171908 3.243513 2.441793 3.052644 + H ( 10) 3.243513 2.171908 1.088241 2.137013 4.110691 3.240763 + H ( 11) 3.439920 2.170666 1.087835 2.155016 4.248129 3.915708 + H ( 12) 2.777239 2.913396 2.184462 1.084470 3.849579 2.463967 + H ( 13) 4.028881 3.555577 2.164276 1.086207 5.100835 4.008747 + H ( 14) 3.013566 2.924128 2.185590 1.085583 4.008747 3.311834 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064583 + H ( 9) 2.497407 1.743352 + H ( 10) 3.730067 2.279012 2.943563 + H ( 11) 3.584687 2.746264 2.279012 1.743352 + H ( 12) 2.672736 3.584687 3.730067 2.497407 3.064583 + H ( 13) 3.849579 4.248129 4.110691 2.441793 2.464859 1.756415 + H ( 14) 2.463967 3.915708 3.240763 3.052644 2.517358 1.760099 + H ( 13) + H ( 14) 1.756618 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000161 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3251090472 1.81e-01 + 2 -155.4340621900 1.09e-02 + 3 -155.4572576029 2.84e-03 + 4 -155.4587533105 3.53e-04 + 5 -155.4587754001 1.87e-05 + 6 -155.4587754757 2.54e-06 + 7 -155.4587754769 4.39e-07 + 8 -155.4587754770 6.34e-08 + 9 -155.4587754770 7.89e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.51s wall 0.00s + SCF energy in the final basis set = -155.4587754770 + Total energy in the final basis set = -155.4587754770 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0314 -11.0313 -1.0237 -0.9378 -0.8450 -0.7399 + -0.6058 -0.5817 -0.5406 -0.5010 -0.5000 -0.4836 -0.4243 -0.4204 + -0.4175 + -- Virtual -- + 0.6083 0.6100 0.6179 0.6778 0.6983 0.7263 0.7306 0.7378 + 0.7811 0.7944 0.7957 0.8205 0.8574 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178090 + 2 C -0.097060 + 3 C -0.097060 + 4 C -0.178090 + 5 H 0.057498 + 6 H 0.055859 + 7 H 0.058310 + 8 H 0.052668 + 9 H 0.050815 + 10 H 0.050815 + 11 H 0.052668 + 12 H 0.058310 + 13 H 0.057498 + 14 H 0.055859 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0365 + Tot 0.0365 + Quadrupole Moments (Debye-Ang) + XX -26.8594 XY -0.1359 YY -26.5116 + XZ 0.0000 YZ -0.0000 ZZ -27.0390 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7685 XYZ 0.3356 + YYZ -1.2791 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0549 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.9317 XXXY -35.0701 XXYY -57.4791 + XYYY -37.5501 YYYY -74.1883 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.4450 XYZZ -13.1979 YYZZ -33.0116 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.5732 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0013849 -0.0004343 0.0004343 -0.0013849 0.0001375 0.0000725 + 2 -0.0034129 0.0060451 -0.0060451 0.0034129 -0.0000195 0.0000273 + 3 -0.0003273 0.0004778 0.0004779 -0.0003273 -0.0002070 0.0003236 + 7 8 9 10 11 12 + 1 0.0000434 -0.0001181 0.0003512 -0.0003512 0.0001181 -0.0000434 + 2 0.0002773 -0.0000100 0.0002043 -0.0002043 0.0000100 -0.0002773 + 3 0.0000989 0.0000416 -0.0004078 -0.0004078 0.0000416 0.0000989 + 13 14 + 1 -0.0001375 -0.0000725 + 2 0.0000195 -0.0000273 + 3 -0.0002070 0.0003236 + Max gradient component = 6.045E-03 + RMS gradient = 1.562E-03 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3883222631 0.5079901063 -0.5979335985 + 2 C 0.7611572635 0.1770284309 0.7716704421 + 3 C -0.7611510761 -0.1769969156 0.7716742103 + 4 C -1.3883165426 -0.5079857394 -0.5979230558 + 5 H 2.4452110613 0.7249774248 -0.4724374496 + 6 H 0.9191507826 1.3773965347 -1.0479337553 + 7 H 1.2961721908 -0.3253102386 -1.2858250348 + 8 H 0.9223325643 1.0172739073 1.4435306381 + 9 H 1.3143889035 -0.6621970873 1.1886887071 + 10 H -1.3143825738 0.6622368686 1.1886760287 + 11 H -0.9223261477 -1.0172290743 1.4435511167 + 12 H -1.2961667049 0.3253009699 -1.2858310412 + 13 H -2.4452052979 -0.7249705703 -0.4724222454 + 14 H -0.9191452155 -1.3774010875 -1.0479061389 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458775477 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016700 0.044654 0.078170 0.082249 0.083809 0.110127 + 0.143337 0.160078 0.161234 0.205185 0.247778 0.283866 + 0.345987 0.350833 0.351457 0.352884 0.354442 0.410812 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003667 + Step Taken. Stepsize is 0.013354 + + Maximum Tolerance Cnvgd? + Gradient 0.002704 0.000300 NO + Displacement 0.009042 0.001200 NO + Energy change -0.000066 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.043137 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3821064111 0.5062011914 -0.5986966054 + 2 C 0.7599767879 0.1764021308 0.7732403098 + 3 C -0.7599705998 -0.1763705845 0.7732440653 + 4 C -1.3821006908 -0.5061968397 -0.5986861003 + 5 H 2.4390567748 0.7238639897 -0.4756280259 + 6 H 0.9112656670 1.3742122475 -1.0499609366 + 7 H 1.2885930534 -0.3290466668 -1.2844348318 + 8 H 0.9227960715 1.0175289694 1.4435824695 + 9 H 1.3121322503 -0.6629885497 1.1916576838 + 10 H -1.3121259195 0.6630283898 1.1916449889 + 11 H -0.9227896548 -1.0174841353 1.4436029532 + 12 H -1.2885875670 0.3290374255 -1.2844409148 + 13 H -2.4390510126 -0.7238571984 -0.4756128459 + 14 H -0.9112601006 -1.3742168404 -1.0499333861 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.31615593 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542084 + C ( 3) 2.633746 1.560349 + C ( 4) 2.943772 2.633746 1.542084 + H ( 5) 1.086125 2.163029 3.550194 4.016147 + H ( 6) 1.085713 2.186710 2.919146 2.999853 1.756974 + H ( 7) 1.084721 2.183790 2.907570 2.763013 1.756803 1.760240 + H ( 8) 2.154838 1.087825 2.169436 3.435862 2.463464 2.518951 + H ( 9) 2.139455 1.088359 2.169211 3.238643 2.444005 3.055444 + H ( 10) 3.238643 2.169211 1.088359 2.139455 4.105469 3.236364 + H ( 11) 3.435862 2.169436 1.087825 2.154838 4.244732 3.911756 + H ( 12) 2.763013 2.907570 2.183790 1.084721 3.834762 2.446779 + H ( 13) 4.016147 3.550194 2.163029 1.086125 5.088402 3.994545 + H ( 14) 2.999853 2.919146 2.186710 1.085713 3.994545 3.297797 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064172 + H ( 9) 2.498621 1.743327 + H ( 10) 3.725443 2.276844 2.940247 + H ( 11) 3.578596 2.747265 2.276844 1.743327 + H ( 12) 2.659875 3.578596 3.725443 2.498621 3.064172 + H ( 13) 3.834762 4.244732 4.105469 2.444005 2.463464 1.756803 + H ( 14) 2.446779 3.911756 3.236364 3.055444 2.518951 1.760240 + H ( 13) + H ( 14) 1.756974 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000162 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3287553683 1.81e-01 + 2 -155.4341005785 1.09e-02 + 3 -155.4572778833 2.84e-03 + 4 -155.4587709821 3.54e-04 + 5 -155.4587931103 1.86e-05 + 6 -155.4587931851 2.48e-06 + 7 -155.4587931862 4.33e-07 + 8 -155.4587931862 6.25e-08 + 9 -155.4587931862 7.81e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.49s wall 0.00s + SCF energy in the final basis set = -155.4587931862 + Total energy in the final basis set = -155.4587931862 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0374 -11.0313 -11.0313 -1.0243 -0.9375 -0.8453 -0.7397 + -0.6061 -0.5822 -0.5402 -0.5014 -0.4995 -0.4839 -0.4242 -0.4206 + -0.4174 + -- Virtual -- + 0.6079 0.6104 0.6199 0.6771 0.6987 0.7255 0.7305 0.7379 + 0.7808 0.7952 0.7964 0.8207 0.8581 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177945 + 2 C -0.097117 + 3 C -0.097117 + 4 C -0.177945 + 5 H 0.057389 + 6 H 0.055903 + 7 H 0.058270 + 8 H 0.052637 + 9 H 0.050864 + 10 H 0.050864 + 11 H 0.052637 + 12 H 0.058270 + 13 H 0.057389 + 14 H 0.055903 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0361 + Tot 0.0361 + Quadrupole Moments (Debye-Ang) + XX -26.8804 XY -0.1388 YY -26.5070 + XZ 0.0000 YZ -0.0000 ZZ -27.0358 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7707 XYZ 0.3310 + YYZ -1.2868 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0665 + Hexadecapole Moments (Debye-Ang^3) + XXXX -261.3364 XXXY -34.7963 XXYY -57.1604 + XYYY -37.2717 YYYY -74.0130 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.2136 XYZZ -13.1040 YYZZ -33.0140 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.8667 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005991 -0.0014089 0.0014089 -0.0005991 0.0000224 0.0000504 + 2 -0.0029235 0.0055789 -0.0055789 0.0029235 -0.0000951 0.0001034 + 3 -0.0003419 0.0002685 0.0002686 -0.0003419 0.0000378 0.0000225 + 7 8 9 10 11 12 + 1 -0.0001340 -0.0001139 0.0000116 -0.0000116 0.0001139 0.0001340 + 2 0.0000016 0.0000050 -0.0000058 0.0000058 -0.0000050 -0.0000016 + 3 -0.0000155 0.0000217 0.0000068 0.0000068 0.0000217 -0.0000155 + 13 14 + 1 -0.0000224 -0.0000504 + 2 0.0000951 -0.0001034 + 3 0.0000378 0.0000225 + Max gradient component = 5.579E-03 + RMS gradient = 1.419E-03 + Gradient time: CPU 1.47 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3821064111 0.5062011914 -0.5986966054 + 2 C 0.7599767879 0.1764021308 0.7732403098 + 3 C -0.7599705998 -0.1763705845 0.7732440653 + 4 C -1.3821006908 -0.5061968397 -0.5986861003 + 5 H 2.4390567748 0.7238639897 -0.4756280259 + 6 H 0.9112656670 1.3742122475 -1.0499609366 + 7 H 1.2885930534 -0.3290466668 -1.2844348318 + 8 H 0.9227960715 1.0175289694 1.4435824695 + 9 H 1.3121322503 -0.6629885497 1.1916576838 + 10 H -1.3121259195 0.6630283898 1.1916449889 + 11 H -0.9227896548 -1.0174841353 1.4436029532 + 12 H -1.2885875670 0.3290374255 -1.2844409148 + 13 H -2.4390510126 -0.7238571984 -0.4756128459 + 14 H -0.9112601006 -1.3742168404 -1.0499333861 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458793186 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016269 0.040093 0.078400 0.082263 0.083838 0.110929 + 0.143226 0.160234 0.161744 0.208853 0.246733 0.286126 + 0.348463 0.350903 0.351608 0.352767 0.355040 0.466117 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000309 + Step Taken. Stepsize is 0.009108 + + Maximum Tolerance Cnvgd? + Gradient 0.000364 0.000300 NO + Displacement 0.007200 0.001200 NO + Energy change -0.000018 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010330 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3825011980 0.5055442799 -0.5987689800 + 2 C 0.7602431969 0.1760428078 0.7734634377 + 3 C -0.7602370088 -0.1760112570 0.7734671861 + 4 C -1.3824954778 -0.5055399296 -0.5987584878 + 5 H 2.4390827951 0.7249031449 -0.4757482427 + 6 H 0.9105409369 1.3724348725 -1.0508673873 + 7 H 1.2906364036 -0.3302111112 -1.2841235926 + 8 H 0.9232553800 1.0179381512 1.4428117884 + 9 H 1.3123939950 -0.6627750091 1.1929930621 + 10 H -1.3123876639 0.6628148757 1.1929803716 + 11 H -0.9232489637 -1.0178933324 1.4428322804 + 12 H -1.2906309171 0.3302018762 -1.2841296979 + 13 H -2.4390770329 -0.7248963560 -0.4757330421 + 14 H -0.9105353708 -1.3724394834 -1.0508398723 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.30017069 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542335 + C ( 3) 2.634175 1.560706 + C ( 4) 2.944061 2.634175 1.542335 + H ( 5) 1.086102 2.163395 3.550751 4.016663 + H ( 6) 1.085651 2.186807 2.918455 2.998201 1.756844 + H ( 7) 1.084729 2.184325 2.909216 2.765158 1.756606 1.760081 + H ( 8) 2.154416 1.087836 2.169720 3.435911 2.462615 2.518783 + H ( 9) 2.140163 1.088343 2.169963 3.239989 2.445358 3.055892 + H ( 10) 3.239989 2.169963 1.088343 2.140163 4.106342 3.237256 + H ( 11) 3.435911 2.169720 1.087836 2.154416 4.245417 3.910881 + H ( 12) 2.765158 2.909216 2.184325 1.084729 3.836670 2.446593 + H ( 13) 4.016663 3.550751 2.163395 1.086102 5.089043 3.993685 + H ( 14) 2.998201 2.918455 2.186807 1.085651 3.993685 3.294033 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064091 + H ( 9) 2.499436 1.743168 + H ( 10) 3.727986 2.277417 2.940522 + H ( 11) 3.579174 2.748488 2.277417 1.743168 + H ( 12) 2.664411 3.579174 3.727986 2.499436 3.064091 + H ( 13) 3.836670 4.245417 4.106342 2.445358 2.462615 1.756606 + H ( 14) 2.446593 3.910881 3.237256 3.055892 2.518783 1.760081 + H ( 13) + H ( 14) 1.756844 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000162 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3276883507 1.81e-01 + 2 -155.4340988455 1.09e-02 + 3 -155.4572796139 2.84e-03 + 4 -155.4587733032 3.54e-04 + 5 -155.4587954555 1.86e-05 + 6 -155.4587955304 2.49e-06 + 7 -155.4587955316 4.34e-07 + 8 -155.4587955316 6.24e-08 + 9 -155.4587955316 7.80e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.62s wall 0.00s + SCF energy in the final basis set = -155.4587955316 + Total energy in the final basis set = -155.4587955316 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0242 -0.9374 -0.8453 -0.7398 + -0.6060 -0.5821 -0.5402 -0.5013 -0.4995 -0.4839 -0.4242 -0.4205 + -0.4175 + -- Virtual -- + 0.6079 0.6102 0.6197 0.6770 0.6988 0.7255 0.7305 0.7376 + 0.7808 0.7949 0.7964 0.8207 0.8581 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177964 + 2 C -0.097101 + 3 C -0.097101 + 4 C -0.177964 + 5 H 0.057381 + 6 H 0.055932 + 7 H 0.058234 + 8 H 0.052619 + 9 H 0.050899 + 10 H 0.050899 + 11 H 0.052619 + 12 H 0.058234 + 13 H 0.057381 + 14 H 0.055932 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -26.8787 XY -0.1379 YY -26.5072 + XZ 0.0000 YZ -0.0000 ZZ -27.0347 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7720 XYZ 0.3299 + YYZ -1.2885 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0727 + Hexadecapole Moments (Debye-Ang^3) + XXXX -261.4835 XXXY -34.7505 XXYY -57.1627 + XYYY -37.2373 YYYY -73.9566 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.2325 XYZZ -13.0985 YYZZ -33.0092 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.9155 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006272 -0.0012415 0.0012415 -0.0006272 0.0000035 0.0000793 + 2 -0.0027612 0.0052742 -0.0052742 0.0027612 -0.0000971 0.0000523 + 3 -0.0004158 0.0004070 0.0004072 -0.0004159 -0.0000140 0.0000181 + 7 8 9 10 11 12 + 1 -0.0000901 -0.0000693 0.0000486 -0.0000486 0.0000693 0.0000901 + 2 0.0000300 0.0000226 0.0000566 -0.0000566 -0.0000226 -0.0000300 + 3 -0.0000456 -0.0000239 0.0000741 0.0000741 -0.0000239 -0.0000456 + 13 14 + 1 -0.0000035 -0.0000793 + 2 0.0000971 -0.0000523 + 3 -0.0000140 0.0000182 + Max gradient component = 5.274E-03 + RMS gradient = 1.341E-03 + Gradient time: CPU 1.32 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3825011980 0.5055442799 -0.5987689800 + 2 C 0.7602431969 0.1760428078 0.7734634377 + 3 C -0.7602370088 -0.1760112570 0.7734671861 + 4 C -1.3824954778 -0.5055399296 -0.5987584878 + 5 H 2.4390827951 0.7249031449 -0.4757482427 + 6 H 0.9105409369 1.3724348725 -1.0508673873 + 7 H 1.2906364036 -0.3302111112 -1.2841235926 + 8 H 0.9232553800 1.0179381512 1.4428117884 + 9 H 1.3123939950 -0.6627750091 1.1929930621 + 10 H -1.3123876639 0.6628148757 1.1929803716 + 11 H -0.9232489637 -1.0178933324 1.4428322804 + 12 H -1.2906309171 0.3302018762 -1.2841296979 + 13 H -2.4390770329 -0.7248963560 -0.4757330421 + 14 H -0.9105353708 -1.3724394834 -1.0508398723 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458795532 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010385 0.023228 0.079148 0.082256 0.083885 0.111899 + 0.143430 0.161281 0.167259 0.206616 0.255327 0.329014 + 0.348994 0.351141 0.351520 0.353541 0.364141 0.472332 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000566 + Step Taken. Stepsize is 0.022218 + + Maximum Tolerance Cnvgd? + Gradient 0.000195 0.000300 YES + Displacement 0.015991 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.024696 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3832842957 0.5041713599 -0.5987402094 + 2 C 0.7605533461 0.1752856348 0.7734761410 + 3 C -0.7605471580 -0.1752540838 0.7734798746 + 4 C -1.3832785755 -0.5041670090 -0.5987297441 + 5 H 2.4388542896 0.7280554332 -0.4750743493 + 6 H 0.9082762561 1.3681115498 -1.0531526346 + 7 H 1.2958015592 -0.3333461576 -1.2825160725 + 8 H 0.9242105219 1.0179832036 1.4416949050 + 9 H 1.3121969709 -0.6633083581 1.1940723731 + 10 H -1.3121906394 0.6633482461 1.1940596719 + 11 H -0.9242041060 -1.0179384069 1.4417153982 + 12 H -1.2957960722 0.3333369545 -1.2825222382 + 13 H -2.4388485272 -0.7280486310 -0.4750590862 + 14 H -0.9082706907 -1.3681162061 -1.0531252061 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.29005473 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542380 + C ( 3) 2.634506 1.560969 + C ( 4) 2.944591 2.634506 1.542380 + H ( 5) 1.086115 2.163591 3.551201 4.017756 + H ( 6) 1.085595 2.186602 2.916082 2.993852 1.756848 + H ( 7) 1.084730 2.184560 2.912161 2.770237 1.756447 1.760040 + H ( 8) 2.153631 1.087860 2.169962 3.435808 2.460124 2.519347 + H ( 9) 2.140617 1.088325 2.170567 3.241150 2.447713 3.056115 + H ( 10) 3.241150 2.170567 1.088325 2.140617 4.106158 3.236839 + H ( 11) 3.435808 2.169962 1.087860 2.153631 4.246497 3.908399 + H ( 12) 2.770237 2.912161 2.184560 1.084730 3.841274 2.445670 + H ( 13) 4.017756 3.551201 2.163591 1.086115 5.090405 3.991406 + H ( 14) 2.993852 2.916082 2.186602 1.085595 3.991406 3.284324 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063576 + H ( 9) 2.498526 1.743156 + H ( 10) 3.732084 2.277845 2.940651 + H ( 11) 3.580297 2.749839 2.277845 1.743156 + H ( 12) 2.675975 3.580297 3.732084 2.498526 3.063576 + H ( 13) 3.841274 4.246497 4.106158 2.447713 2.460124 1.756447 + H ( 14) 2.445670 3.908399 3.236839 3.056115 2.519347 1.760040 + H ( 13) + H ( 14) 1.756848 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000162 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3272330737 1.81e-01 + 2 -155.4341013356 1.09e-02 + 3 -155.4572836026 2.84e-03 + 4 -155.4587775786 3.54e-04 + 5 -155.4587997505 1.86e-05 + 6 -155.4587998255 2.50e-06 + 7 -155.4587998266 4.34e-07 + 8 -155.4587998266 6.24e-08 + 9 -155.4587998266 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.21s wall 0.00s + SCF energy in the final basis set = -155.4587998266 + Total energy in the final basis set = -155.4587998266 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0241 -0.9375 -0.8452 -0.7398 + -0.6060 -0.5821 -0.5401 -0.5012 -0.4996 -0.4840 -0.4242 -0.4205 + -0.4176 + -- Virtual -- + 0.6079 0.6101 0.6195 0.6770 0.6991 0.7254 0.7304 0.7374 + 0.7808 0.7947 0.7966 0.8207 0.8583 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177969 + 2 C -0.097090 + 3 C -0.097090 + 4 C -0.177969 + 5 H 0.057377 + 6 H 0.055976 + 7 H 0.058174 + 8 H 0.052596 + 9 H 0.050935 + 10 H 0.050935 + 11 H 0.052596 + 12 H 0.058174 + 13 H 0.057377 + 14 H 0.055976 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0365 + Tot 0.0365 + Quadrupole Moments (Debye-Ang) + XX -26.8767 XY -0.1369 YY -26.5061 + XZ 0.0000 YZ -0.0000 ZZ -27.0363 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7716 XYZ 0.3332 + YYZ -1.2891 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0760 + Hexadecapole Moments (Debye-Ang^3) + XXXX -261.7498 XXXY -34.6344 XXYY -57.1523 + XYYY -37.1588 YYYY -73.8423 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.2615 XYZZ -13.0810 YYZZ -32.9821 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.9258 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006310 -0.0011054 0.0011054 -0.0006310 0.0000188 0.0000649 + 2 -0.0026217 0.0049678 -0.0049678 0.0026217 -0.0000895 0.0000062 + 3 -0.0003864 0.0004215 0.0004216 -0.0003865 -0.0000467 0.0000375 + 7 8 9 10 11 12 + 1 -0.0000301 -0.0000060 0.0000722 -0.0000722 0.0000060 0.0000301 + 2 0.0000407 0.0000760 0.0000922 -0.0000922 -0.0000760 -0.0000407 + 3 -0.0000344 -0.0000967 0.0001052 0.0001052 -0.0000967 -0.0000344 + 13 14 + 1 -0.0000188 -0.0000649 + 2 0.0000895 -0.0000062 + 3 -0.0000467 0.0000375 + Max gradient component = 4.968E-03 + RMS gradient = 1.264E-03 + Gradient time: CPU 1.53 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3832842957 0.5041713599 -0.5987402094 + 2 C 0.7605533461 0.1752856348 0.7734761410 + 3 C -0.7605471580 -0.1752540838 0.7734798746 + 4 C -1.3832785755 -0.5041670090 -0.5987297441 + 5 H 2.4388542896 0.7280554332 -0.4750743493 + 6 H 0.9082762561 1.3681115498 -1.0531526346 + 7 H 1.2958015592 -0.3333461576 -1.2825160725 + 8 H 0.9242105219 1.0179832036 1.4416949050 + 9 H 1.3121969709 -0.6633083581 1.1940723731 + 10 H -1.3121906394 0.6633482461 1.1940596719 + 11 H -0.9242041060 -1.0179384069 1.4417153982 + 12 H -1.2957960722 0.3333369545 -1.2825222382 + 13 H -2.4388485272 -0.7280486310 -0.4750590862 + 14 H -0.9082706907 -1.3681162061 -1.0531252061 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458799827 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004318 0.024292 0.079124 0.082252 0.083984 0.114910 + 0.144275 0.161709 0.167457 0.206080 0.255436 0.326599 + 0.349364 0.351142 0.351469 0.353658 0.362636 0.511455 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000724 + Step Taken. Stepsize is 0.038609 + + Maximum Tolerance Cnvgd? + Gradient 0.000245 0.000300 YES + Displacement 0.027000 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.039583 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3840201912 0.5022606343 -0.5987620926 + 2 C 0.7608515500 0.1742312983 0.7736192257 + 3 C -0.7608453618 -0.1741997445 0.7736229385 + 4 C -1.3840144710 -0.5022562838 -0.5987516649 + 5 H 2.4378456477 0.7336028723 -0.4740610475 + 6 H 0.9042257795 1.3612858393 -1.0573642946 + 7 H 1.3034442332 -0.3383543271 -1.2795874646 + 8 H 0.9257964769 1.0167630750 1.4417085288 + 9 H 1.3112616173 -0.6651628612 1.1942074196 + 10 H -1.3112552858 0.6652027519 1.1941946813 + 11 H -0.9257900610 -1.0167182780 1.4417289984 + 12 H -1.3034387451 0.3383451820 -1.2795937270 + 13 H -2.4378398850 -0.7335960501 -0.4740456748 + 14 H -0.9042202156 -1.3612905790 -1.0573370027 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.28312893 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542522 + C ( 3) 2.634670 1.561078 + C ( 4) 2.944668 2.634670 1.542522 + H ( 5) 1.086102 2.163773 3.551400 4.018645 + H ( 6) 1.085561 2.186814 2.912506 2.986496 1.756764 + H ( 7) 1.084735 2.184676 2.916147 2.777199 1.756369 1.759982 + H ( 8) 2.153649 1.087846 2.170136 3.436004 2.456959 2.522801 + H ( 9) 2.140773 1.088314 2.170614 3.241258 2.451297 3.056427 + H ( 10) 3.241258 2.170614 1.088314 2.140773 4.104085 3.234564 + H ( 11) 3.436004 2.170136 1.087846 2.153649 4.248284 3.905039 + H ( 12) 2.777199 2.916147 2.184676 1.084735 3.847378 2.443272 + H ( 13) 4.018645 3.551400 2.163773 1.086102 5.091658 3.987254 + H ( 14) 2.986496 2.912506 2.186814 1.085561 3.987254 3.268470 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063399 + H ( 9) 2.495301 1.743191 + H ( 10) 3.736760 2.277994 2.940658 + H ( 11) 3.582628 2.750167 2.277994 1.743191 + H ( 12) 2.693281 3.582628 3.736760 2.495301 3.063399 + H ( 13) 3.847378 4.248284 4.104085 2.451297 2.456959 1.756369 + H ( 14) 2.443272 3.905039 3.234564 3.056427 2.522801 1.759982 + H ( 13) + H ( 14) 1.756764 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000162 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3267690338 1.81e-01 + 2 -155.4341058323 1.09e-02 + 3 -155.4572882017 2.84e-03 + 4 -155.4587823888 3.54e-04 + 5 -155.4588045606 1.86e-05 + 6 -155.4588046356 2.50e-06 + 7 -155.4588046367 4.34e-07 + 8 -155.4588046368 6.24e-08 + 9 -155.4588046368 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.29s wall 0.00s + SCF energy in the final basis set = -155.4588046368 + Total energy in the final basis set = -155.4588046368 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0313 -11.0313 -1.0240 -0.9374 -0.8452 -0.7399 + -0.6061 -0.5820 -0.5400 -0.5012 -0.4996 -0.4841 -0.4242 -0.4204 + -0.4176 + -- Virtual -- + 0.6079 0.6100 0.6196 0.6769 0.6994 0.7252 0.7300 0.7375 + 0.7807 0.7945 0.7969 0.8207 0.8585 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177966 + 2 C -0.097082 + 3 C -0.097082 + 4 C -0.177966 + 5 H 0.057374 + 6 H 0.056021 + 7 H 0.058115 + 8 H 0.052590 + 9 H 0.050949 + 10 H 0.050949 + 11 H 0.052590 + 12 H 0.058115 + 13 H 0.057374 + 14 H 0.056021 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0366 + Tot 0.0366 + Quadrupole Moments (Debye-Ang) + XX -26.8767 XY -0.1357 YY -26.5051 + XZ 0.0000 YZ -0.0000 ZZ -27.0363 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7749 XYZ 0.3408 + YYZ -1.2914 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0774 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.0358 XXXY -34.4458 XXYY -57.1092 + XYYY -37.0373 YYYY -73.6843 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.2930 XYZZ -13.0431 YYZZ -32.9435 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.9572 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006641 -0.0010498 0.0010498 -0.0006641 -0.0000013 0.0000537 + 2 -0.0025867 0.0049288 -0.0049288 0.0025867 -0.0000522 -0.0000329 + 3 -0.0004408 0.0005339 0.0005340 -0.0004408 -0.0000612 0.0000108 + 7 8 9 10 11 12 + 1 0.0000273 0.0000342 0.0000373 -0.0000373 -0.0000342 -0.0000273 + 2 0.0000421 0.0000634 0.0000739 -0.0000739 -0.0000634 -0.0000421 + 3 -0.0000237 -0.0001101 0.0000911 0.0000912 -0.0001101 -0.0000237 + 13 14 + 1 0.0000013 -0.0000537 + 2 0.0000522 0.0000329 + 3 -0.0000612 0.0000108 + Max gradient component = 4.929E-03 + RMS gradient = 1.255E-03 + Gradient time: CPU 1.32 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3840201912 0.5022606343 -0.5987620926 + 2 C 0.7608515500 0.1742312983 0.7736192257 + 3 C -0.7608453618 -0.1741997445 0.7736229385 + 4 C -1.3840144710 -0.5022562838 -0.5987516649 + 5 H 2.4378456477 0.7336028723 -0.4740610475 + 6 H 0.9042257795 1.3612858393 -1.0573642946 + 7 H 1.3034442332 -0.3383543271 -1.2795874646 + 8 H 0.9257964769 1.0167630750 1.4417085288 + 9 H 1.3112616173 -0.6651628612 1.1942074196 + 10 H -1.3112552858 0.6652027519 1.1941946813 + 11 H -0.9257900610 -1.0167182780 1.4417289984 + 12 H -1.3034387451 0.3383451820 -1.2795937270 + 13 H -2.4378398850 -0.7335960501 -0.4740456748 + 14 H -0.9042202156 -1.3612905790 -1.0573370027 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458804637 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003167 0.022648 0.079115 0.082264 0.083851 0.114056 + 0.143697 0.161770 0.167103 0.205932 0.255366 0.326877 + 0.349295 0.351215 0.351450 0.353766 0.362252 0.509427 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000275 + Step Taken. Stepsize is 0.022609 + + Maximum Tolerance Cnvgd? + Gradient 0.000392 0.000300 NO + Displacement 0.018734 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.021223 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3840003014 0.5013213481 -0.5987308200 + 2 C 0.7608726693 0.1737442043 0.7735476284 + 3 C -0.7608664812 -0.1737126518 0.7735513315 + 4 C -1.3839945812 -0.5013169970 -0.5987204109 + 5 H 2.4369076181 0.7366112683 -0.4734705224 + 6 H 0.9015854615 1.3577827961 -1.0594350372 + 7 H 1.3067594633 -0.3410625320 -1.2777707992 + 8 H 0.9266206532 1.0154734152 1.4424470572 + 9 H 1.3105855803 -0.6666078272 1.1931728411 + 10 H -1.3105792491 0.6666476974 1.1931600740 + 11 H -0.9266142370 -1.0154286035 1.4424675015 + 12 H -1.3067539747 0.3410534230 -1.2777771141 + 13 H -2.4369018552 -0.7366044344 -0.4734550905 + 14 H -0.9015798983 -1.3577875769 -1.0594078157 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.29672387 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542317 + C ( 3) 2.634252 1.560902 + C ( 4) 2.943990 2.634252 1.542317 + H ( 5) 1.086124 2.163554 3.550988 4.018389 + H ( 6) 1.085587 2.186681 2.910166 2.982010 1.756822 + H ( 7) 1.084745 2.184245 2.917363 2.779739 1.756563 1.760089 + H ( 8) 2.154056 1.087845 2.170069 3.435980 2.455498 2.525315 + H ( 9) 2.140179 1.088330 2.170240 3.240211 2.452616 3.056089 + H ( 10) 3.240211 2.170240 1.088330 2.140179 4.101976 3.231954 + H ( 11) 3.435980 2.170069 1.087845 2.154056 4.248969 3.903071 + H ( 12) 2.779739 2.917363 2.184245 1.084745 3.849465 2.440937 + H ( 13) 4.018389 3.550988 2.163554 1.086124 5.091599 3.984386 + H ( 14) 2.982010 2.910166 2.186681 1.085587 3.984386 3.259713 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063377 + H ( 9) 2.492300 1.743262 + H ( 10) 3.737839 2.277913 2.940761 + H ( 11) 3.583633 2.749371 2.277913 1.743262 + H ( 12) 2.701062 3.583633 3.737839 2.492300 3.063377 + H ( 13) 3.849465 4.248969 4.101976 2.452616 2.455498 1.756563 + H ( 14) 2.440937 3.903071 3.231954 3.056089 2.525315 1.760089 + H ( 13) + H ( 14) 1.756822 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000162 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3274615213 1.81e-01 + 2 -155.4341106083 1.09e-02 + 3 -155.4572902836 2.84e-03 + 4 -155.4587840665 3.54e-04 + 5 -155.4588062280 1.86e-05 + 6 -155.4588063029 2.49e-06 + 7 -155.4588063041 4.34e-07 + 8 -155.4588063041 6.24e-08 + 9 -155.4588063041 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.20s wall 1.00s + SCF energy in the final basis set = -155.4588063041 + Total energy in the final basis set = -155.4588063041 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0241 -0.9375 -0.8452 -0.7398 + -0.6061 -0.5820 -0.5400 -0.5012 -0.4997 -0.4841 -0.4242 -0.4204 + -0.4175 + -- Virtual -- + 0.6078 0.6101 0.6197 0.6769 0.6996 0.7249 0.7298 0.7377 + 0.7807 0.7946 0.7971 0.8208 0.8586 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177944 + 2 C -0.097087 + 3 C -0.097087 + 4 C -0.177944 + 5 H 0.057377 + 6 H 0.056025 + 7 H 0.058109 + 8 H 0.052595 + 9 H 0.050925 + 10 H 0.050925 + 11 H 0.052595 + 12 H 0.058109 + 13 H 0.057377 + 14 H 0.056025 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0365 + Tot 0.0365 + Quadrupole Moments (Debye-Ang) + XX -26.8778 XY -0.1357 YY -26.5046 + XZ 0.0000 YZ -0.0000 ZZ -27.0376 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7752 XYZ 0.3476 + YYZ -1.2917 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0726 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.0643 XXXY -34.3362 XXYY -57.0659 + XYYY -36.9663 YYYY -73.6067 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.2913 XYZZ -13.0164 YYZZ -32.9199 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.9422 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006410 -0.0011124 0.0011124 -0.0006410 0.0000089 0.0000077 + 2 -0.0027426 0.0051540 -0.0051540 0.0027426 -0.0000130 -0.0000192 + 3 -0.0003743 0.0004114 0.0004115 -0.0003743 -0.0000202 0.0000130 + 7 8 9 10 11 12 + 1 0.0000177 0.0000282 0.0000221 -0.0000221 -0.0000282 -0.0000177 + 2 0.0000059 0.0000352 0.0000274 -0.0000274 -0.0000352 -0.0000059 + 3 -0.0000014 -0.0000542 0.0000257 0.0000257 -0.0000542 -0.0000014 + 13 14 + 1 -0.0000089 -0.0000077 + 2 0.0000130 0.0000192 + 3 -0.0000202 0.0000130 + Max gradient component = 5.154E-03 + RMS gradient = 1.310E-03 + Gradient time: CPU 1.44 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3840003014 0.5013213481 -0.5987308200 + 2 C 0.7608726693 0.1737442043 0.7735476284 + 3 C -0.7608664812 -0.1737126518 0.7735513315 + 4 C -1.3839945812 -0.5013169970 -0.5987204109 + 5 H 2.4369076181 0.7366112683 -0.4734705224 + 6 H 0.9015854615 1.3577827961 -1.0594350372 + 7 H 1.3067594633 -0.3410625320 -1.2777707992 + 8 H 0.9266206532 1.0154734152 1.4424470572 + 9 H 1.3105855803 -0.6666078272 1.1931728411 + 10 H -1.3105792491 0.6666476974 1.1931600740 + 11 H -0.9266142370 -1.0154286035 1.4424675015 + 12 H -1.3067539747 0.3410534230 -1.2777771141 + 13 H -2.4369018552 -0.7366044344 -0.4734550905 + 14 H -0.9015798983 -1.3577875769 -1.0594078157 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458806304 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003287 0.019125 0.079185 0.082220 0.083507 0.111968 + 0.142563 0.161853 0.166689 0.205791 0.255417 0.328988 + 0.348867 0.351139 0.351439 0.354149 0.361405 0.471813 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000040 + Step Taken. Stepsize is 0.004854 + + Maximum Tolerance Cnvgd? + Gradient 0.000145 0.000300 YES + Displacement 0.004449 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003619 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3839262415 0.5013558637 -0.5987458103 + 2 C 0.7607737980 0.1737498734 0.7735219219 + 3 C -0.7607676099 -0.1737183214 0.7735256250 + 4 C -1.3839205213 -0.5013515129 -0.5987354005 + 5 H 2.4367254150 0.7370163187 -0.4733428804 + 6 H 0.9013635280 1.3576020117 -1.0597520423 + 7 H 1.3069587892 -0.3412091097 -1.2775817932 + 8 H 0.9265868447 1.0149335585 1.4430770988 + 9 H 1.3102650185 -0.6670372925 1.1925838619 + 10 H -1.3102586875 0.6670771509 1.1925710861 + 11 H -0.9265804283 -1.0148887344 1.4430975324 + 12 H -1.3069533005 0.3412000044 -1.2775881110 + 13 H -2.4367196520 -0.7370094823 -0.4733274405 + 14 H -0.9013579649 -1.3576067987 -1.0597248244 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.30047825 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542324 + C ( 3) 2.634116 1.560712 + C ( 4) 2.943875 2.634116 1.542324 + H ( 5) 1.086116 2.163505 3.550786 4.018285 + H ( 6) 1.085611 2.186816 2.910074 2.981739 1.756798 + H ( 7) 1.084739 2.184154 2.917291 2.779804 1.756628 1.760090 + H ( 8) 2.154521 1.087836 2.169875 3.436068 2.455692 2.526304 + H ( 9) 2.139960 1.088337 2.169827 3.239585 2.452670 3.056040 + H ( 10) 3.239585 2.169827 1.088337 2.139960 4.101226 3.231262 + H ( 11) 3.436068 2.169875 1.087836 2.154521 4.248969 3.903120 + H ( 12) 2.779804 2.917291 2.184154 1.084739 3.849495 2.440735 + H ( 13) 4.018285 3.550786 2.163505 1.086116 5.091485 3.984230 + H ( 14) 2.981739 2.910074 2.186816 1.085611 3.984230 3.259166 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063624 + H ( 9) 2.491564 1.743268 + H ( 10) 3.737395 2.277550 2.940579 + H ( 11) 3.583942 2.748528 2.277550 1.743268 + H ( 12) 2.701522 3.583942 3.737395 2.491564 3.063624 + H ( 13) 3.849495 4.248969 4.101226 2.452670 2.455692 1.756628 + H ( 14) 2.440735 3.903120 3.231262 3.056040 2.526304 1.760090 + H ( 13) + H ( 14) 1.756798 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000162 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3276860812 1.81e-01 + 2 -155.4341117156 1.09e-02 + 3 -155.4572906338 2.84e-03 + 4 -155.4587842818 3.54e-04 + 5 -155.4588064380 1.86e-05 + 6 -155.4588065128 2.48e-06 + 7 -155.4588065140 4.34e-07 + 8 -155.4588065140 6.24e-08 + 9 -155.4588065140 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.25s wall 0.00s + SCF energy in the final basis set = -155.4588065140 + Total energy in the final basis set = -155.4588065140 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0242 -0.9374 -0.8452 -0.7398 + -0.6061 -0.5821 -0.5400 -0.5013 -0.4997 -0.4841 -0.4242 -0.4204 + -0.4175 + -- Virtual -- + 0.6077 0.6102 0.6199 0.6768 0.6996 0.7249 0.7297 0.7378 + 0.7806 0.7947 0.7971 0.8208 0.8586 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177939 + 2 C -0.097091 + 3 C -0.097091 + 4 C -0.177939 + 5 H 0.057381 + 6 H 0.056016 + 7 H 0.058122 + 8 H 0.052604 + 9 H 0.050907 + 10 H 0.050907 + 11 H 0.052604 + 12 H 0.058122 + 13 H 0.057381 + 14 H 0.056016 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0364 + Tot 0.0364 + Quadrupole Moments (Debye-Ang) + XX -26.8790 XY -0.1358 YY -26.5049 + XZ 0.0000 YZ -0.0000 ZZ -27.0366 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7765 XYZ 0.3488 + YYZ -1.2916 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0693 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.0379 XXXY -34.3292 XXYY -57.0578 + XYYY -36.9653 YYYY -73.6098 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.2884 XYZZ -13.0126 YYZZ -32.9188 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.9385 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006586 -0.0012209 0.0012209 -0.0006586 -0.0000033 0.0000050 + 2 -0.0028326 0.0053055 -0.0053055 0.0028326 -0.0000009 -0.0000048 + 3 -0.0004043 0.0004156 0.0004157 -0.0004044 -0.0000068 -0.0000034 + 7 8 9 10 11 12 + 1 0.0000090 -0.0000010 -0.0000068 0.0000068 0.0000010 -0.0000090 + 2 0.0000080 0.0000034 -0.0000001 0.0000001 -0.0000034 -0.0000080 + 3 -0.0000004 -0.0000056 0.0000049 0.0000049 -0.0000056 -0.0000004 + 13 14 + 1 0.0000033 -0.0000050 + 2 0.0000009 0.0000048 + 3 -0.0000068 -0.0000034 + Max gradient component = 5.306E-03 + RMS gradient = 1.353E-03 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3839262415 0.5013558637 -0.5987458103 + 2 C 0.7607737980 0.1737498734 0.7735219219 + 3 C -0.7607676099 -0.1737183214 0.7735256250 + 4 C -1.3839205213 -0.5013515129 -0.5987354005 + 5 H 2.4367254150 0.7370163187 -0.4733428804 + 6 H 0.9013635280 1.3576020117 -1.0597520423 + 7 H 1.3069587892 -0.3412091097 -1.2775817932 + 8 H 0.9265868447 1.0149335585 1.4430770988 + 9 H 1.3102650185 -0.6670372925 1.1925838619 + 10 H -1.3102586875 0.6670771509 1.1925710861 + 11 H -0.9265804283 -1.0148887344 1.4430975324 + 12 H -1.3069533005 0.3412000044 -1.2775881110 + 13 H -2.4367196520 -0.7370094823 -0.4733274405 + 14 H -0.9013579649 -1.3576067987 -1.0597248244 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458806514 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003529 0.016507 0.079114 0.082047 0.083382 0.115470 + 0.141440 0.162173 0.166443 0.205693 0.269541 0.329841 + 0.348996 0.351188 0.351468 0.355506 0.359419 0.447414 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000003 + Step Taken. Stepsize is 0.001270 + + Maximum Tolerance Cnvgd? + Gradient 0.000037 0.000300 YES + Displacement 0.000991 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542324 + C ( 3) 2.634116 1.560712 + C ( 4) 2.943875 2.634116 1.542324 + H ( 5) 1.086116 2.163505 3.550786 4.018285 + H ( 6) 1.085611 2.186816 2.910074 2.981739 1.756798 + H ( 7) 1.084739 2.184154 2.917291 2.779804 1.756628 1.760090 + H ( 8) 2.154521 1.087836 2.169875 3.436068 2.455692 2.526304 + H ( 9) 2.139960 1.088337 2.169827 3.239585 2.452670 3.056040 + H ( 10) 3.239585 2.169827 1.088337 2.139960 4.101226 3.231262 + H ( 11) 3.436068 2.169875 1.087836 2.154521 4.248969 3.903120 + H ( 12) 2.779804 2.917291 2.184154 1.084739 3.849495 2.440735 + H ( 13) 4.018285 3.550786 2.163505 1.086116 5.091485 3.984230 + H ( 14) 2.981739 2.910074 2.186816 1.085611 3.984230 3.259166 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063624 + H ( 9) 2.491564 1.743268 + H ( 10) 3.737395 2.277550 2.940579 + H ( 11) 3.583942 2.748528 2.277550 1.743268 + H ( 12) 2.701522 3.583942 3.737395 2.491564 3.063624 + H ( 13) 3.849495 4.248969 4.101226 2.452670 2.455692 1.756628 + H ( 14) 2.440735 3.903120 3.231262 3.056040 2.526304 1.760090 + H ( 13) + H ( 14) 1.756798 + + Final energy is -155.458806514013 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3839262415 0.5013558637 -0.5987458103 + 2 C 0.7607737980 0.1737498734 0.7735219219 + 3 C -0.7607676099 -0.1737183214 0.7735256250 + 4 C -1.3839205213 -0.5013515129 -0.5987354005 + 5 H 2.4367254150 0.7370163187 -0.4733428804 + 6 H 0.9013635280 1.3576020117 -1.0597520423 + 7 H 1.3069587892 -0.3412091097 -1.2775817932 + 8 H 0.9265868447 1.0149335585 1.4430770988 + 9 H 1.3102650185 -0.6670372925 1.1925838619 + 10 H -1.3102586875 0.6670771509 1.1925710861 + 11 H -0.9265804283 -1.0148887344 1.4430975324 + 12 H -1.3069533005 0.3412000044 -1.2775881110 + 13 H -2.4367196520 -0.7370094823 -0.4733274405 + 14 H -0.9013579649 -1.3576067987 -1.0597248244 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087836 +H 1 1.088337 2 106.464855 +C 1 1.542324 2 108.771474 3 -115.710174 0 +H 4 1.084739 1 111.293637 2 175.764599 0 +H 4 1.085611 1 111.454727 2 -63.115933 0 +H 4 1.086116 1 109.572500 2 56.345056 0 +C 1 1.560712 2 108.708442 3 116.912480 0 +H 8 1.087836 1 108.708442 2 -98.941593 0 +H 8 1.088337 1 108.676442 2 16.547620 0 +C 8 1.542324 1 116.179595 2 138.029193 0 +H 11 1.084739 8 111.293637 1 -61.239100 0 +H 11 1.085611 8 111.454727 1 59.880368 0 +H 11 1.086116 8 109.572500 1 179.341357 0 +$end + +PES scan, value: 15.0000 energy: -155.4588065140 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542324 + C ( 3) 2.634116 1.560712 + C ( 4) 2.943875 2.634116 1.542324 + H ( 5) 1.086116 2.163505 3.550786 4.018285 + H ( 6) 1.085611 2.186816 2.910074 2.981739 1.756798 + H ( 7) 1.084739 2.184154 2.917291 2.779804 1.756628 1.760090 + H ( 8) 2.154521 1.087836 2.169875 3.436068 2.455692 2.526304 + H ( 9) 2.139960 1.088337 2.169827 3.239585 2.452670 3.056040 + H ( 10) 3.239585 2.169827 1.088337 2.139960 4.101226 3.231262 + H ( 11) 3.436068 2.169875 1.087836 2.154521 4.248969 3.903120 + H ( 12) 2.779804 2.917291 2.184154 1.084739 3.849495 2.440735 + H ( 13) 4.018285 3.550786 2.163505 1.086116 5.091485 3.984230 + H ( 14) 2.981739 2.910074 2.186816 1.085611 3.984230 3.259166 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063624 + H ( 9) 2.491564 1.743268 + H ( 10) 3.737395 2.277550 2.940579 + H ( 11) 3.583942 2.748528 2.277550 1.743268 + H ( 12) 2.701522 3.583942 3.737395 2.491564 3.063624 + H ( 13) 3.849495 4.248969 4.101226 2.452670 2.455692 1.756628 + H ( 14) 2.440735 3.903120 3.231262 3.056040 2.526304 1.760090 + H ( 13) + H ( 14) 1.756798 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000162 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3276860974 1.81e-01 + 2 -155.4341117318 1.09e-02 + 3 -155.4572906500 2.84e-03 + 4 -155.4587842981 3.54e-04 + 5 -155.4588064542 1.86e-05 + 6 -155.4588065291 2.48e-06 + 7 -155.4588065302 4.34e-07 + 8 -155.4588065302 6.24e-08 + 9 -155.4588065303 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.28s wall 1.00s + SCF energy in the final basis set = -155.4588065303 + Total energy in the final basis set = -155.4588065303 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0242 -0.9374 -0.8452 -0.7398 + -0.6061 -0.5821 -0.5400 -0.5013 -0.4997 -0.4841 -0.4242 -0.4204 + -0.4175 + -- Virtual -- + 0.6077 0.6102 0.6199 0.6768 0.6996 0.7249 0.7297 0.7378 + 0.7806 0.7947 0.7971 0.8208 0.8586 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177939 + 2 C -0.097091 + 3 C -0.097091 + 4 C -0.177939 + 5 H 0.057381 + 6 H 0.056016 + 7 H 0.058122 + 8 H 0.052604 + 9 H 0.050907 + 10 H 0.050907 + 11 H 0.052604 + 12 H 0.058122 + 13 H 0.057381 + 14 H 0.056016 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0364 + Tot 0.0364 + Quadrupole Moments (Debye-Ang) + XX -26.8790 XY -0.1358 YY -26.5049 + XZ 0.0000 YZ -0.0000 ZZ -27.0366 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7765 XYZ 0.3488 + YYZ -1.2916 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0693 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.0379 XXXY -34.3292 XXYY -57.0578 + XYYY -36.9653 YYYY -73.6098 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.2884 XYZZ -13.0126 YYZZ -32.9188 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.9385 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006586 -0.0012209 0.0012209 -0.0006586 -0.0000033 0.0000050 + 2 -0.0028326 0.0053055 -0.0053055 0.0028326 -0.0000009 -0.0000048 + 3 -0.0004043 0.0004156 0.0004157 -0.0004044 -0.0000068 -0.0000034 + 7 8 9 10 11 12 + 1 0.0000090 -0.0000010 -0.0000068 0.0000068 0.0000010 -0.0000090 + 2 0.0000080 0.0000034 -0.0000001 0.0000001 -0.0000034 -0.0000080 + 3 -0.0000004 -0.0000056 0.0000049 0.0000049 -0.0000056 -0.0000004 + 13 14 + 1 0.0000033 -0.0000050 + 2 0.0000009 0.0000048 + 3 -0.0000068 -0.0000034 + Max gradient component = 5.306E-03 + RMS gradient = 1.353E-03 + Gradient time: CPU 1.34 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3839262415 0.5013558637 -0.5987458103 + 2 C 0.7607737980 0.1737498734 0.7735219219 + 3 C -0.7607676099 -0.1737183214 0.7735256250 + 4 C -1.3839205213 -0.5013515129 -0.5987354005 + 5 H 2.4367254150 0.7370163187 -0.4733428804 + 6 H 0.9013635280 1.3576020117 -1.0597520423 + 7 H 1.3069587892 -0.3412091097 -1.2775817932 + 8 H 0.9265868447 1.0149335585 1.4430770988 + 9 H 1.3102650185 -0.6670372925 1.1925838619 + 10 H -1.3102586875 0.6670771509 1.1925710861 + 11 H -0.9265804283 -1.0148887344 1.4430975324 + 12 H -1.3069533005 0.3412000044 -1.2775881110 + 13 H -2.4367196520 -0.7370094823 -0.4733274405 + 14 H -0.9013579649 -1.3576067987 -1.0597248244 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458806530 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 30.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 36 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.052765 0.077763 0.077771 + 0.082398 0.082398 0.084053 0.084053 0.107858 0.107860 + 0.124473 0.135095 0.160000 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220122 0.220123 0.267602 0.283141 + 0.283141 0.350056 0.350056 0.350639 0.350639 0.352654 + 0.352654 0.353248 0.353248 0.354278 0.354278 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03271609 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03364227 + Step Taken. Stepsize is 0.253394 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253393 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.792327 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3899306526 0.5652479197 -0.5882969979 + 2 C 0.7717267093 0.1157277704 0.7512256289 + 3 C -0.7717205288 -0.1156966604 0.7512281857 + 4 C -1.3899249288 -0.5652433618 -0.5882853196 + 5 H 2.4510879318 0.7539401971 -0.4541302671 + 6 H 0.9301022481 1.4793885099 -0.9508842016 + 7 H 1.2783804189 -0.1991827082 -1.3497954387 + 8 H 1.0013572486 0.9429105932 1.4193792489 + 9 H 1.2507931991 -0.7661481513 1.1722612313 + 10 H -1.2507868750 0.7661876070 1.1722464707 + 11 H -1.0013508402 -0.9428662389 1.4193982804 + 12 H -1.2783749549 0.1991721716 -1.3497989509 + 13 H -2.4510821623 -0.7539329798 -0.4541144868 + 14 H -0.9300966479 -1.4793911390 -0.9508545599 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.07972401 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542260 + C ( 3) 2.632632 1.560701 + C ( 4) 3.000934 2.632632 1.542260 + H ( 5) 1.086122 2.163435 3.549035 4.063450 + H ( 6) 1.085617 2.186740 2.887505 3.113603 1.756826 + H ( 7) 1.084748 2.184069 2.936696 2.798884 1.756674 1.760122 + H ( 8) 2.079515 1.087838 2.170456 3.467488 2.376440 2.431262 + H ( 9) 2.211683 1.088339 2.165853 3.180138 2.529135 3.106932 + H ( 10) 3.180138 2.165853 1.088339 2.211683 4.043406 3.126118 + H ( 11) 3.467488 2.170456 1.087838 2.079515 4.278854 3.900778 + H ( 12) 2.798884 2.936696 2.184069 1.084748 3.875420 2.583691 + H ( 13) 4.063450 3.549035 2.163435 1.086122 5.128835 4.082513 + H ( 14) 3.113603 2.887505 2.186740 1.085617 4.082513 3.494956 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.008230 + H ( 9) 2.585146 1.744754 + H ( 10) 3.699908 2.272545 2.933591 + H ( 11) 3.663151 2.750817 2.272545 1.744754 + H ( 12) 2.587602 3.663151 3.699908 2.585146 3.008230 + H ( 13) 3.875420 4.278854 4.043406 2.529135 2.376440 1.756674 + H ( 14) 2.583691 3.900778 3.126118 3.106932 2.431262 1.760122 + H ( 13) + H ( 14) 1.756826 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000144 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3285890139 1.81e-01 + 2 -155.4315253161 1.09e-02 + 3 -155.4547206781 2.84e-03 + 4 -155.4562176107 3.51e-04 + 5 -155.4562393735 1.88e-05 + 6 -155.4562394503 2.54e-06 + 7 -155.4562394515 4.55e-07 + 8 -155.4562394516 6.80e-08 + 9 -155.4562394516 8.04e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.63s wall 0.00s + SCF energy in the final basis set = -155.4562394516 + Total energy in the final basis set = -155.4562394516 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0370 -11.0315 -11.0315 -1.0240 -0.9385 -0.8440 -0.7403 + -0.6058 -0.5819 -0.5410 -0.5021 -0.4988 -0.4848 -0.4245 -0.4181 + -0.4164 + -- Virtual -- + 0.6056 0.6075 0.6223 0.6719 0.7035 0.7282 0.7306 0.7425 + 0.7793 0.7903 0.7932 0.8201 0.8593 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177958 + 2 C -0.097553 + 3 C -0.097553 + 4 C -0.177958 + 5 H 0.057521 + 6 H 0.057693 + 7 H 0.056283 + 8 H 0.051018 + 9 H 0.052996 + 10 H 0.052996 + 11 H 0.051018 + 12 H 0.056283 + 13 H 0.057521 + 14 H 0.057693 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0528 + Tot 0.0528 + Quadrupole Moments (Debye-Ang) + XX -26.9111 XY -0.0187 YY -26.3744 + XZ 0.0000 YZ -0.0000 ZZ -27.1012 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5680 XYZ 0.2374 + YYZ -1.0944 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9915 + Hexadecapole Moments (Debye-Ang^3) + XXXX -264.3750 XXXY -36.9866 XXYY -58.4004 + XYYY -39.6800 YYYY -78.4007 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -68.9586 XYZZ -14.0912 YYZZ -33.5457 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -134.7889 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0018666 0.0039983 -0.0039983 0.0018666 0.0000341 0.0016132 + 2 0.0130400 -0.0150406 0.0150405 -0.0130399 -0.0000102 0.0003396 + 3 0.0039088 -0.0039374 -0.0039377 0.0039091 0.0000789 -0.0018986 + 7 8 9 10 11 12 + 1 -0.0008531 0.0045721 -0.0056432 0.0056432 -0.0045721 0.0008531 + 2 -0.0007614 0.0048439 -0.0000488 0.0000490 -0.0048440 0.0007614 + 3 0.0020847 -0.0095334 0.0092969 0.0092969 -0.0095333 0.0020847 + 13 14 + 1 -0.0000341 -0.0016132 + 2 0.0000102 -0.0003396 + 3 0.0000789 -0.0018986 + Max gradient component = 1.504E-02 + RMS gradient = 5.823E-03 + Gradient time: CPU 1.52 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3899306526 0.5652479197 -0.5882969979 + 2 C 0.7717267093 0.1157277704 0.7512256289 + 3 C -0.7717205288 -0.1156966604 0.7512281857 + 4 C -1.3899249288 -0.5652433618 -0.5882853196 + 5 H 2.4510879318 0.7539401971 -0.4541302671 + 6 H 0.9301022481 1.4793885099 -0.9508842016 + 7 H 1.2783804189 -0.1991827082 -1.3497954387 + 8 H 1.0013572486 0.9429105932 1.4193792489 + 9 H 1.2507931991 -0.7661481513 1.1722612313 + 10 H -1.2507868750 0.7661876070 1.1722464707 + 11 H -1.0013508402 -0.9428662389 1.4193982804 + 12 H -1.2783749549 0.1991721716 -1.3497989509 + 13 H -2.4510821623 -0.7539329798 -0.4541144868 + 14 H -0.9300966479 -1.4793911390 -0.9508545599 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.456239452 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 29.518 30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 32 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.935867 0.045000 0.045001 0.059396 0.077771 0.077783 + 0.082398 0.082409 0.084053 0.084390 0.107859 0.107860 + 0.135095 0.150449 0.160000 0.186297 0.220123 0.230715 + 0.268647 0.283141 0.283213 0.350056 0.350242 0.350639 + 0.351240 0.352654 0.352655 0.353248 0.353268 0.354278 + 0.354545 1.079942 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00047758 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00395725 + Step Taken. Stepsize is 0.159204 + + Maximum Tolerance Cnvgd? + Gradient 0.024381 0.000300 NO + Displacement 0.116433 0.001200 NO + Energy change 0.002567 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.186654 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3788934165 0.5569840491 -0.5899762611 + 2 C 0.7715069292 0.1080382235 0.7551422201 + 3 C -0.7715007474 -0.1080070359 0.7551446244 + 4 C -1.3788876932 -0.5569795245 -0.5899647504 + 5 H 2.4408664724 0.7474942865 -0.4654673558 + 6 H 0.9080707785 1.4734124250 -0.9314205423 + 7 H 1.2633565154 -0.1956509861 -1.3636326142 + 8 H 0.9889782213 0.9175932643 1.4502302790 + 9 H 1.2714544537 -0.7753167833 1.1448840748 + 10 H -1.2714481390 0.7753556962 1.1448691395 + 11 H -0.9889718024 -0.9175482984 1.4502488044 + 12 H -1.2633510561 0.1956401751 -1.3636360615 + 13 H -2.4408607067 -0.7474872939 -0.4654517067 + 14 H -0.9080651715 -1.4734146683 -0.9313910266 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.29004533 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542665 + C ( 3) 2.622167 1.558059 + C ( 4) 2.974268 2.622167 1.542665 + H ( 5) 1.086086 2.164614 3.541339 4.038276 + H ( 6) 1.085403 2.174256 2.857683 3.077217 1.758844 + H ( 7) 1.085519 2.196213 2.938970 2.776792 1.755777 1.760343 + H ( 8) 2.108202 1.088954 2.152739 3.455944 2.409732 2.446986 + H ( 9) 2.190048 1.087273 2.184231 3.175167 2.505935 3.082186 + H ( 10) 3.175167 2.184231 1.087273 2.190048 4.046633 3.090075 + H ( 11) 3.455944 2.152739 1.088954 2.108202 4.266864 3.871410 + H ( 12) 2.776792 2.938970 2.196213 1.085519 3.851296 2.556283 + H ( 13) 4.038276 3.541339 2.164614 1.086086 5.105510 4.045351 + H ( 14) 3.077217 2.857683 2.174256 1.085403 4.045351 3.461523 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.038490 + H ( 9) 2.574633 1.743265 + H ( 10) 3.696034 2.285389 2.978412 + H ( 11) 3.675874 2.698153 2.285389 1.743265 + H ( 12) 2.556826 3.675874 3.696034 2.574633 3.038490 + H ( 13) 3.851296 4.266864 4.046633 2.505935 2.409732 1.755777 + H ( 14) 2.556283 3.871410 3.090075 3.082186 2.446986 1.760343 + H ( 13) + H ( 14) 1.758844 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000148 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3294485076 1.82e-01 + 2 -155.4340230801 1.09e-02 + 3 -155.4571959502 2.84e-03 + 4 -155.4586893292 3.53e-04 + 5 -155.4587112882 1.85e-05 + 6 -155.4587113622 2.48e-06 + 7 -155.4587113633 4.18e-07 + 8 -155.4587113634 5.83e-08 + 9 -155.4587113634 7.30e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.59s wall 0.00s + SCF energy in the final basis set = -155.4587113634 + Total energy in the final basis set = -155.4587113634 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0311 -11.0311 -1.0248 -0.9375 -0.8443 -0.7407 + -0.6054 -0.5820 -0.5414 -0.5009 -0.4999 -0.4826 -0.4235 -0.4207 + -0.4183 + -- Virtual -- + 0.6105 0.6123 0.6204 0.6774 0.6952 0.7271 0.7296 0.7428 + 0.7800 0.7908 0.7943 0.8179 0.8579 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178029 + 2 C -0.096935 + 3 C -0.096935 + 4 C -0.178029 + 5 H 0.057142 + 6 H 0.056843 + 7 H 0.056982 + 8 H 0.051320 + 9 H 0.052677 + 10 H 0.052677 + 11 H 0.051320 + 12 H 0.056982 + 13 H 0.057142 + 14 H 0.056843 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0567 + Tot 0.0567 + Quadrupole Moments (Debye-Ang) + XX -26.9096 XY -0.1163 YY -26.4619 + XZ 0.0000 YZ -0.0000 ZZ -27.0482 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6366 XYZ 0.2813 + YYZ -1.0642 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0111 + Hexadecapole Moments (Debye-Ang^3) + XXXX -261.5956 XXXY -36.1077 XXYY -57.9003 + XYYY -38.6959 YYYY -77.4450 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -68.5586 XYZZ -13.6621 YYZZ -33.6481 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -135.1853 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0013647 0.0026968 -0.0026968 0.0013647 0.0000266 0.0000281 + 2 0.0056625 -0.0162352 0.0162351 -0.0056625 -0.0004025 -0.0001279 + 3 0.0012218 -0.0021828 -0.0021831 0.0012219 0.0001195 0.0001329 + 7 8 9 10 11 12 + 1 0.0002344 0.0003646 -0.0009881 0.0009881 -0.0003646 -0.0002344 + 2 -0.0000725 0.0040004 0.0020439 -0.0020438 -0.0040005 0.0000725 + 3 -0.0004214 -0.0049184 0.0060484 0.0060485 -0.0049183 -0.0004214 + 13 14 + 1 -0.0000266 -0.0000281 + 2 0.0004025 0.0001279 + 3 0.0001195 0.0001329 + Max gradient component = 1.624E-02 + RMS gradient = 4.329E-03 + Gradient time: CPU 1.42 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3788934165 0.5569840491 -0.5899762611 + 2 C 0.7715069292 0.1080382235 0.7551422201 + 3 C -0.7715007474 -0.1080070359 0.7551446244 + 4 C -1.3788876932 -0.5569795245 -0.5899647504 + 5 H 2.4408664724 0.7474942865 -0.4654673558 + 6 H 0.9080707785 1.4734124250 -0.9314205423 + 7 H 1.2633565154 -0.1956509861 -1.3636326142 + 8 H 0.9889782213 0.9175932643 1.4502302790 + 9 H 1.2714544537 -0.7753167833 1.1448840748 + 10 H -1.2714481390 0.7753556962 1.1448691395 + 11 H -0.9889718024 -0.9175482984 1.4502488044 + 12 H -1.2633510561 0.1956401751 -1.3636360615 + 13 H -2.4408607067 -0.7474872939 -0.4654517067 + 14 H -0.9080651715 -1.4734146683 -0.9313910266 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458711363 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 29.998 30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 30 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.922791 0.032998 0.045008 0.066029 0.077771 0.077776 + 0.082380 0.082398 0.084053 0.084534 0.107849 0.107860 + 0.135095 0.139409 0.159923 0.160000 0.193031 0.258216 + 0.274019 0.283141 0.284447 0.350299 0.350639 0.351682 + 0.352660 0.353248 0.353366 0.354278 0.357847 1.103252 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000006 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00282114 + Step Taken. Stepsize is 0.277097 + + Maximum Tolerance Cnvgd? + Gradient 0.007507 0.000300 NO + Displacement 0.173960 0.001200 NO + Energy change -0.002472 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.226979 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3794191767 0.5668374953 -0.5873917021 + 2 C 0.7702094557 0.1135222272 0.7549657131 + 3 C -0.7702032739 -0.1134910431 0.7549682256 + 4 C -1.3794134526 -0.5668329194 -0.5873799959 + 5 H 2.4438235604 0.7473205119 -0.4681535785 + 6 H 0.9168554247 1.4907706812 -0.9210375172 + 7 H 1.2498814906 -0.1800168721 -1.3633812187 + 8 H 0.9848157092 0.8843982658 1.4939706947 + 9 H 1.2806271618 -0.7856249470 1.0907873626 + 10 H -1.2806208655 0.7856627876 1.0907722261 + 11 H -0.9848092755 -0.8843524329 1.4939885607 + 12 H -1.2498760311 0.1800060661 -1.3633843607 + 13 H -2.4438177956 -0.7473135726 -0.4681379318 + 14 H -0.9168498143 -1.4907727187 -0.9210076545 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.27149194 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542256 + C ( 3) 2.624053 1.557051 + C ( 4) 2.982678 2.624053 1.542256 + H ( 5) 1.086162 2.167650 3.544995 4.044546 + H ( 6) 1.085789 2.174237 2.868592 3.101276 1.757684 + H ( 7) 1.084772 2.191722 2.927896 2.768573 1.756953 1.760144 + H ( 8) 2.142108 1.089236 2.149884 3.468093 2.448964 2.490898 + H ( 9) 2.157591 1.087092 2.184135 3.152766 2.476539 3.059697 + H ( 10) 3.152766 2.184135 1.087092 2.157591 4.037723 3.061610 + H ( 11) 3.468093 2.149884 1.089236 2.142108 4.274094 3.884571 + H ( 12) 2.768573 2.927896 2.191722 1.084772 3.842746 2.570700 + H ( 13) 4.044546 3.544995 2.167650 1.086162 5.111063 4.063036 + H ( 14) 3.101276 2.868592 2.174237 1.085789 4.063036 3.500297 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060670 + H ( 9) 2.527973 1.743284 + H ( 10) 3.654976 2.303154 3.004819 + H ( 11) 3.695199 2.647244 2.303154 1.743284 + H ( 12) 2.525550 3.695199 3.654976 2.527973 3.060670 + H ( 13) 3.842746 4.274094 4.037723 2.476539 2.448964 1.756953 + H ( 14) 2.570700 3.884571 3.061610 3.059697 2.490898 1.760144 + H ( 13) + H ( 14) 1.757684 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000146 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3311577049 1.82e-01 + 2 -155.4359135631 1.09e-02 + 3 -155.4591023415 2.84e-03 + 4 -155.4605938594 3.53e-04 + 5 -155.4606158226 1.86e-05 + 6 -155.4606158974 2.55e-06 + 7 -155.4606158986 4.32e-07 + 8 -155.4606158986 6.40e-08 + 9 -155.4606158986 7.95e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.25s wall 0.00s + SCF energy in the final basis set = -155.4606158986 + Total energy in the final basis set = -155.4606158986 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0379 -11.0311 -11.0311 -1.0249 -0.9375 -0.8446 -0.7410 + -0.6043 -0.5824 -0.5425 -0.5012 -0.5008 -0.4808 -0.4233 -0.4231 + -0.4184 + -- Virtual -- + 0.6139 0.6147 0.6196 0.6803 0.6909 0.7304 0.7306 0.7408 + 0.7815 0.7914 0.7958 0.8155 0.8523 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178542 + 2 C -0.096370 + 3 C -0.096370 + 4 C -0.178542 + 5 H 0.057359 + 6 H 0.055858 + 7 H 0.058104 + 8 H 0.052019 + 9 H 0.051572 + 10 H 0.051572 + 11 H 0.052019 + 12 H 0.058104 + 13 H 0.057359 + 14 H 0.055858 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0496 + Tot 0.0496 + Quadrupole Moments (Debye-Ang) + XX -26.8855 XY -0.1537 YY -26.5383 + XZ 0.0000 YZ -0.0000 ZZ -27.0101 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7361 XYZ 0.3543 + YYZ -1.1184 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9591 + Hexadecapole Moments (Debye-Ang^3) + XXXX -261.3472 XXXY -36.7447 XXYY -58.1286 + XYYY -39.3535 YYYY -78.3107 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -68.5769 XYZZ -13.6007 YYZZ -33.8694 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -134.4689 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010219 0.0004524 -0.0004524 -0.0010219 0.0001245 -0.0003583 + 2 -0.0021346 -0.0067716 0.0067716 0.0021345 0.0001049 -0.0000217 + 3 -0.0005845 -0.0007686 -0.0007688 -0.0005846 -0.0002440 0.0009833 + 7 8 9 10 11 12 + 1 0.0002115 -0.0013906 0.0013723 -0.0013723 0.0013906 -0.0002115 + 2 0.0005345 0.0019894 0.0024515 -0.0024515 -0.0019895 -0.0005345 + 3 -0.0004844 -0.0008401 0.0019384 0.0019385 -0.0008401 -0.0004843 + 13 14 + 1 -0.0001245 0.0003583 + 2 -0.0001049 0.0000217 + 3 -0.0002440 0.0009833 + Max gradient component = 6.772E-03 + RMS gradient = 1.859E-03 + Gradient time: CPU 1.25 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3794191767 0.5668374953 -0.5873917021 + 2 C 0.7702094557 0.1135222272 0.7549657131 + 3 C -0.7702032739 -0.1134910431 0.7549682256 + 4 C -1.3794134526 -0.5668329194 -0.5873799959 + 5 H 2.4438235604 0.7473205119 -0.4681535785 + 6 H 0.9168554247 1.4907706812 -0.9210375172 + 7 H 1.2498814906 -0.1800168721 -1.3633812187 + 8 H 0.9848157092 0.8843982658 1.4939706947 + 9 H 1.2806271618 -0.7856249470 1.0907873626 + 10 H -1.2806208655 0.7856627876 1.0907722261 + 11 H -0.9848092755 -0.8843524329 1.4939885607 + 12 H -1.2498760311 0.1800060661 -1.3633843607 + 13 H -2.4438177956 -0.7473135726 -0.4681379318 + 14 H -0.9168498143 -1.4907727187 -0.9210076545 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460615899 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 29.999 30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.882066 0.019258 0.045000 0.045044 0.077771 0.077975 + 0.082398 0.082448 0.084724 0.107860 0.107870 0.135095 + 0.145308 0.159999 0.160000 0.161049 0.210679 0.220123 + 0.262048 0.274914 0.283141 0.285069 0.350056 0.350371 + 0.350639 0.352648 0.352654 0.352956 0.353248 0.353791 + 0.354278 0.358406 1.175961 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001723 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00108896 + Step Taken. Stepsize is 0.216227 + + Maximum Tolerance Cnvgd? + Gradient 0.006642 0.000300 NO + Displacement 0.136110 0.001200 NO + Energy change -0.001905 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.201378 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3630156042 0.5770704643 -0.5861822891 + 2 C 0.7674499363 0.1193796526 0.7601289848 + 3 C -0.7674437528 -0.1193483662 0.7601316125 + 4 C -1.3630098797 -0.5770658644 -0.5861703857 + 5 H 2.4307770613 0.7420683077 -0.4772652348 + 6 H 0.9109421345 1.5072496362 -0.9180613094 + 7 H 1.2134923847 -0.1692229859 -1.3594545769 + 8 H 0.9946110282 0.8594340933 1.5252335997 + 9 H 1.2725356748 -0.7984624022 1.0553605891 + 10 H -1.2725293906 0.7984995406 1.0553451954 + 11 H -0.9946045838 -0.8593876407 1.5252509741 + 12 H -1.2134869239 0.1692122578 -1.3594575174 + 13 H -2.4307712996 -0.7420615490 -0.4772496967 + 14 H -0.9109365231 -1.5072516146 -0.9180311219 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.51740827 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541666 + C ( 3) 2.614654 1.553348 + C ( 4) 2.960278 2.614654 1.541666 + H ( 5) 1.085911 2.164611 3.535789 4.018059 + H ( 6) 1.086162 2.182452 2.877348 3.102480 1.757755 + H ( 7) 1.085017 2.185150 2.901593 2.720784 1.757979 1.759808 + H ( 8) 2.161834 1.088424 2.155976 3.475620 2.467053 2.529102 + H ( 9) 2.143581 1.088443 2.170224 3.112835 2.462458 3.056379 + H ( 10) 3.112835 2.170224 1.088443 2.143581 4.008311 3.027244 + H ( 11) 3.475620 2.155976 1.088424 2.161834 4.278782 3.898956 + H ( 12) 2.720784 2.901593 2.185150 1.085017 3.793031 2.549191 + H ( 13) 4.018059 3.535789 2.164611 1.085911 5.083040 4.052254 + H ( 14) 3.102480 2.877348 2.182452 1.086162 4.052254 3.522280 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.070419 + H ( 9) 2.496149 1.745464 + H ( 10) 3.598340 2.316125 3.004604 + H ( 11) 3.697776 2.628940 2.316125 1.745464 + H ( 12) 2.450463 3.697776 3.598340 2.496149 3.070419 + H ( 13) 3.793031 4.278782 4.008311 2.462458 2.467053 1.757979 + H ( 14) 2.549191 3.898956 3.027244 3.056379 2.529102 1.759808 + H ( 13) + H ( 14) 1.757755 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000146 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3368037716 1.82e-01 + 2 -155.4365199694 1.09e-02 + 3 -155.4596971614 2.83e-03 + 4 -155.4611842933 3.51e-04 + 5 -155.4612060533 1.84e-05 + 6 -155.4612061268 2.35e-06 + 7 -155.4612061278 4.25e-07 + 8 -155.4612061279 6.46e-08 + 9 -155.4612061279 8.02e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.25s wall 0.00s + SCF energy in the final basis set = -155.4612061279 + Total energy in the final basis set = -155.4612061279 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0311 -11.0311 -1.0260 -0.9369 -0.8451 -0.7408 + -0.6038 -0.5842 -0.5423 -0.5021 -0.5004 -0.4801 -0.4249 -0.4215 + -0.4192 + -- Virtual -- + 0.6125 0.6182 0.6244 0.6789 0.6883 0.7298 0.7303 0.7438 + 0.7814 0.7923 0.7988 0.8138 0.8486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178516 + 2 C -0.096133 + 3 C -0.096133 + 4 C -0.178516 + 5 H 0.057314 + 6 H 0.055424 + 7 H 0.058767 + 8 H 0.052635 + 9 H 0.050510 + 10 H 0.050510 + 11 H 0.052635 + 12 H 0.058767 + 13 H 0.057314 + 14 H 0.055424 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0377 + Tot 0.0377 + Quadrupole Moments (Debye-Ang) + XX -26.9216 XY -0.1591 YY -26.5670 + XZ 0.0000 YZ -0.0000 ZZ -26.9803 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8286 XYZ 0.4087 + YYZ -1.2186 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0155 + Hexadecapole Moments (Debye-Ang^3) + XXXX -257.1322 XXXY -36.9994 XXYY -57.6372 + XYYY -39.5937 YYYY -79.2015 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -67.9895 XYZZ -13.4214 YYZZ -34.1519 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.6216 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001137 -0.0013959 0.0013959 -0.0001137 -0.0001821 -0.0001039 + 2 -0.0043892 0.0038693 -0.0038693 0.0043892 -0.0000647 0.0001415 + 3 -0.0012352 0.0006218 0.0006219 -0.0012353 0.0002366 0.0002002 + 7 8 9 10 11 12 + 1 -0.0004432 -0.0012173 0.0007585 -0.0007584 0.0012173 0.0004432 + 2 0.0000664 0.0001909 0.0006299 -0.0006299 -0.0001909 -0.0000664 + 3 -0.0007347 0.0005621 0.0003493 0.0003493 0.0005621 -0.0007347 + 13 14 + 1 0.0001821 0.0001039 + 2 0.0000647 -0.0001415 + 3 0.0002366 0.0002002 + Max gradient component = 4.389E-03 + RMS gradient = 1.413E-03 + Gradient time: CPU 1.36 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3630156042 0.5770704643 -0.5861822891 + 2 C 0.7674499363 0.1193796526 0.7601289848 + 3 C -0.7674437528 -0.1193483662 0.7601316125 + 4 C -1.3630098797 -0.5770658644 -0.5861703857 + 5 H 2.4307770613 0.7420683077 -0.4772652348 + 6 H 0.9109421345 1.5072496362 -0.9180613094 + 7 H 1.2134923847 -0.1692229859 -1.3594545769 + 8 H 0.9946110282 0.8594340933 1.5252335997 + 9 H 1.2725356748 -0.7984624022 1.0553605891 + 10 H -1.2725293906 0.7984995406 1.0553451954 + 11 H -0.9946045838 -0.8593876407 1.5252509741 + 12 H -1.2134869239 0.1692122578 -1.3594575174 + 13 H -2.4307712996 -0.7420615490 -0.4772496967 + 14 H -0.9109365231 -1.5072516146 -0.9180311219 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461206128 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 30 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.856244 0.016994 0.045385 0.078246 0.082398 0.082446 + 0.084475 0.107860 0.109020 0.135095 0.144993 0.160000 + 0.160007 0.161654 0.215309 0.220123 0.256204 0.283141 + 0.283959 0.291275 0.350486 0.350639 0.352288 0.352654 + 0.352831 0.353248 0.354278 0.354333 0.357759 1.217857 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000922 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00016736 + Step Taken. Stepsize is 0.055607 + + Maximum Tolerance Cnvgd? + Gradient 0.005143 0.000300 NO + Displacement 0.038819 0.001200 NO + Energy change -0.000590 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.091971 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3739391353 0.5845478901 -0.5838609017 + 2 C 0.7689386215 0.1234429336 0.7574603003 + 3 C -0.7689324388 -0.1234117000 0.7574630090 + 4 C -1.3739334099 -0.5845432443 -0.5838488463 + 5 H 2.4417273781 0.7470527324 -0.4693736148 + 6 H 0.9259034186 1.5154880818 -0.9184895238 + 7 H 1.2295736667 -0.1617472527 -1.3571778665 + 8 H 0.9995816918 0.8571842428 1.5270301777 + 9 H 1.2715261528 -0.7986605099 1.0441708870 + 10 H -1.2715198724 0.7986974265 1.0441554890 + 11 H -0.9995752468 -0.8571377546 1.5270475093 + 12 H -1.2295682051 0.1617365697 -1.3571806533 + 13 H -2.4417216137 -0.7470458172 -0.4693579742 + 14 H -0.9258978073 -1.5154900688 -0.9184591680 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.26791184 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542007 + C ( 3) 2.625310 1.557557 + C ( 4) 2.986231 2.625310 1.542007 + H ( 5) 1.086134 2.166156 3.545585 4.042959 + H ( 6) 1.085984 2.184316 2.892625 3.132310 1.757817 + H ( 7) 1.084351 2.182937 2.909846 2.748644 1.755970 1.760052 + H ( 8) 2.161096 1.088030 2.163665 3.488261 2.465267 2.533645 + H ( 9) 2.138748 1.088610 2.168325 3.113639 2.459556 3.053977 + H ( 10) 3.113639 2.168325 1.088610 2.138748 4.010192 3.032232 + H ( 11) 3.488261 2.163665 1.088030 2.161096 4.289719 3.913754 + H ( 12) 2.748644 2.909846 2.182937 1.084351 3.822199 2.582857 + H ( 13) 4.042959 3.545585 2.166156 1.086134 5.106898 4.081872 + H ( 14) 3.132310 2.892625 2.184316 1.085984 4.081872 3.551900 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067535 + H ( 9) 2.484732 1.746118 + H ( 10) 3.597822 2.322604 3.003104 + H ( 11) 3.710988 2.633539 2.322604 1.746118 + H ( 12) 2.480327 3.710988 3.597822 2.484732 3.067535 + H ( 13) 3.822199 4.289719 4.010192 2.459556 2.465267 1.755970 + H ( 14) 2.582857 3.913754 3.032232 3.053977 2.533645 1.760052 + H ( 13) + H ( 14) 1.757817 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000143 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3309696693 1.82e-01 + 2 -155.4365348171 1.09e-02 + 3 -155.4597508846 2.84e-03 + 4 -155.4612424860 3.50e-04 + 5 -155.4612641647 1.86e-05 + 6 -155.4612642394 2.44e-06 + 7 -155.4612642405 4.31e-07 + 8 -155.4612642406 6.48e-08 + 9 -155.4612642406 8.03e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.25s wall 1.00s + SCF energy in the final basis set = -155.4612642406 + Total energy in the final basis set = -155.4612642406 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0313 -11.0313 -1.0250 -0.9376 -0.8446 -0.7411 + -0.6034 -0.5834 -0.5429 -0.5013 -0.5010 -0.4799 -0.4251 -0.4224 + -0.4182 + -- Virtual -- + 0.6106 0.6171 0.6243 0.6801 0.6885 0.7283 0.7315 0.7452 + 0.7818 0.7905 0.7983 0.8135 0.8468 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178750 + 2 C -0.096052 + 3 C -0.096052 + 4 C -0.178750 + 5 H 0.057548 + 6 H 0.055477 + 7 H 0.058762 + 8 H 0.052828 + 9 H 0.050186 + 10 H 0.050186 + 11 H 0.052828 + 12 H 0.058762 + 13 H 0.057548 + 14 H 0.055477 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0355 + Tot 0.0355 + Quadrupole Moments (Debye-Ang) + XX -26.8847 XY -0.1417 YY -26.5687 + XZ 0.0000 YZ -0.0000 ZZ -26.9920 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8379 XYZ 0.4360 + YYZ -1.2336 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0087 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.9439 XXXY -37.7916 XXYY -58.2694 + XYYY -40.4279 YYYY -79.9831 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -68.3658 XYZZ -13.6540 YYZZ -34.1914 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -133.9593 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0012150 -0.0002158 0.0002158 -0.0012150 0.0001165 0.0000750 + 2 -0.0043229 0.0076576 -0.0076576 0.0043228 -0.0001182 0.0000265 + 3 -0.0011645 0.0013431 0.0013432 -0.0011646 -0.0002497 0.0003096 + 7 8 9 10 11 12 + 1 0.0000205 -0.0002262 0.0003544 -0.0003544 0.0002262 -0.0000205 + 2 0.0003289 -0.0000006 0.0002482 -0.0002482 0.0000006 -0.0003289 + 3 0.0000573 0.0000656 -0.0003615 -0.0003615 0.0000656 0.0000573 + 13 14 + 1 -0.0001165 -0.0000750 + 2 0.0001182 -0.0000265 + 3 -0.0002497 0.0003096 + Max gradient component = 7.658E-03 + RMS gradient = 1.984E-03 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3739391353 0.5845478901 -0.5838609017 + 2 C 0.7689386215 0.1234429336 0.7574603003 + 3 C -0.7689324388 -0.1234117000 0.7574630090 + 4 C -1.3739334099 -0.5845432443 -0.5838488463 + 5 H 2.4417273781 0.7470527324 -0.4693736148 + 6 H 0.9259034186 1.5154880818 -0.9184895238 + 7 H 1.2295736667 -0.1617472527 -1.3571778665 + 8 H 0.9995816918 0.8571842428 1.5270301777 + 9 H 1.2715261528 -0.7986605099 1.0441708870 + 10 H -1.2715198724 0.7986974265 1.0441554890 + 11 H -0.9995752468 -0.8571377546 1.5270475093 + 12 H -1.2295682051 0.1617365697 -1.3571806533 + 13 H -2.4417216137 -0.7470458172 -0.4693579742 + 14 H -0.9258978073 -1.5154900688 -0.9184591680 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461264241 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017877 0.043092 0.078297 0.082227 0.083875 0.109539 + 0.142333 0.160105 0.162083 0.205786 0.248693 0.283383 + 0.346169 0.350845 0.351752 0.352841 0.354232 0.437142 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002931 + Step Taken. Stepsize is 0.015069 + + Maximum Tolerance Cnvgd? + Gradient 0.002080 0.000300 NO + Displacement 0.012365 0.001200 NO + Energy change -0.000058 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.030532 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3698958247 0.5831159238 -0.5843412834 + 2 C 0.7679236305 0.1226744789 0.7582406227 + 3 C -0.7679174476 -0.1226432298 0.7582433158 + 4 C -1.3698900996 -0.5831112874 -0.5843292578 + 5 H 2.4374955555 0.7470993918 -0.4705617350 + 6 H 0.9204507706 1.5127515244 -0.9209520986 + 7 H 1.2256225849 -0.1655126657 -1.3557161991 + 8 H 1.0003573188 0.8574635262 1.5262831788 + 9 H 1.2691164459 -0.7997271552 1.0468070698 + 10 H -1.2691101646 0.7997641240 1.0467916498 + 11 H -1.0003508740 -0.8574170528 1.5263005162 + 12 H -1.2256171228 0.1655020116 -1.3557190619 + 13 H -2.4374897916 -0.7470925001 -0.4705460949 + 14 H -0.9204451602 -1.5127535603 -0.9209217989 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.36813306 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541721 + C ( 3) 2.621235 1.555310 + C ( 4) 2.977669 2.621235 1.541721 + H ( 5) 1.086096 2.165025 3.541340 4.034673 + H ( 6) 1.086062 2.185238 2.888737 3.122758 1.757982 + H ( 7) 1.084564 2.182053 2.906005 2.739729 1.756415 1.760318 + H ( 8) 2.160222 1.088039 2.162704 3.485400 2.462709 2.534709 + H ( 9) 2.140807 1.088710 2.165922 3.109965 2.461745 3.056338 + H ( 10) 3.109965 2.165922 1.088710 2.140807 4.005504 3.028951 + H ( 11) 3.485400 2.162704 1.088039 2.160222 4.287274 3.911039 + H ( 12) 2.739729 2.906005 2.182053 1.084564 3.813155 2.570936 + H ( 13) 4.034673 3.541340 2.165025 1.086096 5.098832 4.072533 + H ( 14) 3.122758 2.888737 2.185238 1.086062 4.072533 3.541550 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066455 + H ( 9) 2.485204 1.745970 + H ( 10) 3.595483 2.320285 3.000161 + H ( 11) 3.706711 2.635080 2.320285 1.745970 + H ( 12) 2.473489 3.706711 3.595483 2.485204 3.066455 + H ( 13) 3.813155 4.287274 4.005504 2.461745 2.462709 1.756415 + H ( 14) 2.570936 3.911039 3.028951 3.056338 2.534709 1.760318 + H ( 13) + H ( 14) 1.757982 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000144 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3343650914 1.82e-01 + 2 -155.4365667254 1.09e-02 + 3 -155.4597704954 2.83e-03 + 4 -155.4612600045 3.51e-04 + 5 -155.4612817512 1.85e-05 + 6 -155.4612818252 2.41e-06 + 7 -155.4612818262 4.26e-07 + 8 -155.4612818263 6.37e-08 + 9 -155.4612818263 7.94e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.19s wall 0.00s + SCF energy in the final basis set = -155.4612818263 + Total energy in the final basis set = -155.4612818263 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0313 -1.0255 -0.9374 -0.8448 -0.7409 + -0.6036 -0.5839 -0.5427 -0.5012 -0.5010 -0.4801 -0.4249 -0.4226 + -0.4183 + -- Virtual -- + 0.6108 0.6172 0.6254 0.6797 0.6887 0.7283 0.7310 0.7454 + 0.7817 0.7911 0.7987 0.8137 0.8474 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178635 + 2 C -0.096102 + 3 C -0.096102 + 4 C -0.178635 + 5 H 0.057479 + 6 H 0.055523 + 7 H 0.058720 + 8 H 0.052782 + 9 H 0.050234 + 10 H 0.050234 + 11 H 0.052782 + 12 H 0.058720 + 13 H 0.057479 + 14 H 0.055523 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.8993 XY -0.1418 YY -26.5619 + XZ 0.0000 YZ -0.0000 ZZ -26.9936 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8325 XYZ 0.4338 + YYZ -1.2387 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0122 + Hexadecapole Moments (Debye-Ang^3) + XXXX -258.9046 XXXY -37.5625 XXYY -58.0431 + XYYY -40.2077 YYYY -79.8303 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -68.2079 XYZZ -13.5842 YYZZ -34.1692 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.1332 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006218 -0.0011974 0.0011974 -0.0006218 0.0000528 0.0001226 + 2 -0.0037766 0.0071933 -0.0071932 0.0037766 -0.0001618 0.0001090 + 3 -0.0010035 0.0009522 0.0009524 -0.0010036 -0.0000476 0.0000892 + 7 8 9 10 11 12 + 1 -0.0001477 -0.0001465 0.0000688 -0.0000688 0.0001465 0.0001477 + 2 0.0000765 0.0000589 0.0000596 -0.0000596 -0.0000589 -0.0000765 + 3 0.0000017 -0.0000077 0.0000157 0.0000157 -0.0000077 0.0000017 + 13 14 + 1 -0.0000528 -0.0001226 + 2 0.0001618 -0.0001090 + 3 -0.0000476 0.0000892 + Max gradient component = 7.193E-03 + RMS gradient = 1.824E-03 + Gradient time: CPU 1.48 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3698958247 0.5831159238 -0.5843412834 + 2 C 0.7679236305 0.1226744789 0.7582406227 + 3 C -0.7679174476 -0.1226432298 0.7582433158 + 4 C -1.3698900996 -0.5831112874 -0.5843292578 + 5 H 2.4374955555 0.7470993918 -0.4705617350 + 6 H 0.9204507706 1.5127515244 -0.9209520986 + 7 H 1.2256225849 -0.1655126657 -1.3557161991 + 8 H 1.0003573188 0.8574635262 1.5262831788 + 9 H 1.2691164459 -0.7997271552 1.0468070698 + 10 H -1.2691101646 0.7997641240 1.0467916498 + 11 H -1.0003508740 -0.8574170528 1.5263005162 + 12 H -1.2256171228 0.1655020116 -1.3557190619 + 13 H -2.4374897916 -0.7470925001 -0.4705460949 + 14 H -0.9204451602 -1.5127535603 -0.9209217989 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461281826 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017863 0.029305 0.078313 0.082366 0.084165 0.109840 + 0.143035 0.160255 0.162118 0.213621 0.252716 0.283812 + 0.348488 0.351134 0.351799 0.352778 0.355026 0.476503 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000824 + Step Taken. Stepsize is 0.016514 + + Maximum Tolerance Cnvgd? + Gradient 0.000307 0.000300 NO + Displacement 0.012290 0.001200 NO + Energy change -0.000018 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.019196 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3689072937 0.5818955772 -0.5845402475 + 2 C 0.7679289268 0.1220071605 0.7586972502 + 3 C -0.7679227438 -0.1219759024 0.7586999302 + 4 C -1.3689015687 -0.5818909448 -0.5845282464 + 5 H 2.4359638461 0.7489361407 -0.4705131490 + 6 H 0.9171421679 1.5096332635 -0.9232233832 + 7 H 1.2269870802 -0.1686106327 -1.3546440011 + 8 H 1.0015399598 0.8573258748 1.5258497097 + 9 H 1.2685524150 -0.8004946143 1.0481334477 + 10 H -1.2685461333 0.8005316094 1.0481180124 + 11 H -1.0015335152 -0.8572794100 1.5258670447 + 12 H -1.2269816177 0.1685999999 -1.3546469248 + 13 H -2.4359580821 -0.7489292481 -0.4704974730 + 14 H -0.9171365582 -1.5096353444 -0.9231931464 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.38833450 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541739 + C ( 3) 2.620262 1.555110 + C ( 4) 2.974894 2.620262 1.541739 + H ( 5) 1.086055 2.164795 3.540387 4.032506 + H ( 6) 1.086046 2.185550 2.886253 3.116919 1.757961 + H ( 7) 1.084648 2.182064 2.906555 2.739072 1.756475 1.760293 + H ( 8) 2.159761 1.088021 2.162995 3.484829 2.460647 2.535860 + H ( 9) 2.141658 1.088764 2.165962 3.109588 2.463711 3.057193 + H ( 10) 3.109588 2.165962 1.088764 2.141658 4.004035 3.027581 + H ( 11) 3.484829 2.162995 1.088021 2.159761 4.287406 3.909173 + H ( 12) 2.739072 2.906555 2.182064 1.084648 3.812565 2.565495 + H ( 13) 4.032506 3.540387 2.164795 1.086055 5.096982 4.068089 + H ( 14) 3.116919 2.886253 2.185550 1.086046 4.068089 3.532784 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066042 + H ( 9) 2.484823 1.745817 + H ( 10) 3.597247 2.320505 3.000026 + H ( 11) 3.706469 2.636698 2.320505 1.745817 + H ( 12) 2.477029 3.706469 3.597247 2.484823 3.066042 + H ( 13) 3.812565 4.287406 4.004035 2.463711 2.460647 1.756475 + H ( 14) 2.565495 3.909173 3.027581 3.057193 2.535860 1.760293 + H ( 13) + H ( 14) 1.757961 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000144 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3345116676 1.82e-01 + 2 -155.4365757860 1.09e-02 + 3 -155.4597775550 2.83e-03 + 4 -155.4612668685 3.51e-04 + 5 -155.4612886434 1.85e-05 + 6 -155.4612887173 2.40e-06 + 7 -155.4612887183 4.24e-07 + 8 -155.4612887184 6.34e-08 + 9 -155.4612887184 7.91e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.31s wall 1.00s + SCF energy in the final basis set = -155.4612887184 + Total energy in the final basis set = -155.4612887184 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0255 -0.9373 -0.8448 -0.7409 + -0.6037 -0.5839 -0.5425 -0.5012 -0.5010 -0.4802 -0.4249 -0.4226 + -0.4183 + -- Virtual -- + 0.6109 0.6171 0.6255 0.6795 0.6890 0.7282 0.7308 0.7453 + 0.7816 0.7913 0.7985 0.8138 0.8477 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178611 + 2 C -0.096098 + 3 C -0.096098 + 4 C -0.178611 + 5 H 0.057453 + 6 H 0.055553 + 7 H 0.058680 + 8 H 0.052761 + 9 H 0.050262 + 10 H 0.050262 + 11 H 0.052761 + 12 H 0.058680 + 13 H 0.057453 + 14 H 0.055553 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9017 XY -0.1414 YY -26.5600 + XZ 0.0000 YZ -0.0000 ZZ -26.9944 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8297 XYZ 0.4353 + YYZ -1.2433 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0191 + Hexadecapole Moments (Debye-Ang^3) + XXXX -258.7096 XXXY -37.4208 XXYY -57.9629 + XYYY -40.0946 YYYY -79.7147 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -68.1742 XYZZ -13.5492 YYZZ -34.1485 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.2293 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004721 -0.0012360 0.0012360 -0.0004721 0.0000035 0.0001369 + 2 -0.0035461 0.0069733 -0.0069732 0.0035460 -0.0001676 0.0000925 + 3 -0.0009645 0.0009060 0.0009061 -0.0009646 0.0000010 0.0000121 + 7 8 9 10 11 12 + 1 -0.0001640 -0.0000661 0.0000472 -0.0000472 0.0000661 0.0001640 + 2 0.0000083 0.0000580 0.0000165 -0.0000165 -0.0000580 -0.0000083 + 3 -0.0000399 -0.0000673 0.0001526 0.0001526 -0.0000673 -0.0000399 + 13 14 + 1 -0.0000035 -0.0001369 + 2 0.0001676 -0.0000925 + 3 0.0000010 0.0000121 + Max gradient component = 6.973E-03 + RMS gradient = 1.757E-03 + Gradient time: CPU 1.35 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3689072937 0.5818955772 -0.5845402475 + 2 C 0.7679289268 0.1220071605 0.7586972502 + 3 C -0.7679227438 -0.1219759024 0.7586999302 + 4 C -1.3689015687 -0.5818909448 -0.5845282464 + 5 H 2.4359638461 0.7489361407 -0.4705131490 + 6 H 0.9171421679 1.5096332635 -0.9232233832 + 7 H 1.2269870802 -0.1686106327 -1.3546440011 + 8 H 1.0015399598 0.8573258748 1.5258497097 + 9 H 1.2685524150 -0.8004946143 1.0481334477 + 10 H -1.2685461333 0.8005316094 1.0481180124 + 11 H -1.0015335152 -0.8572794100 1.5258670447 + 12 H -1.2269816177 0.1685999999 -1.3546469248 + 13 H -2.4359580821 -0.7489292481 -0.4704974730 + 14 H -0.9171365582 -1.5096353444 -0.9231931464 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461288718 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.006261 0.019475 0.078482 0.082402 0.084398 0.111029 + 0.143532 0.160626 0.162659 0.227821 0.262390 0.284083 + 0.348414 0.351132 0.352259 0.354268 0.355129 0.587290 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002402 + Step Taken. Stepsize is 0.060935 + + Maximum Tolerance Cnvgd? + Gradient 0.000345 0.000300 NO + Displacement 0.039634 0.001200 NO + Energy change -0.000007 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.063514 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3680564686 0.5782822221 -0.5847895370 + 2 C 0.7679428117 0.1199984508 0.7593729531 + 3 C -0.7679366284 -0.1199671793 0.7593755932 + 4 C -1.3680507436 -0.5782775946 -0.5847776078 + 5 H 2.4329919918 0.7569457247 -0.4686075137 + 6 H 0.9077846490 1.4992034601 -0.9304725597 + 7 H 1.2361072817 -0.1783532310 -1.3507759414 + 8 H 1.0043364622 0.8555796373 1.5254428187 + 9 H 1.2662320112 -0.8035565100 1.0495896314 + 10 H -1.2662257290 0.8035935340 1.0495741346 + 11 H -1.0043300176 -0.8555331806 1.5254601201 + 12 H -1.2361018178 0.1783426748 -1.3507790551 + 13 H -2.4329862272 -0.7569387942 -0.4685916800 + 14 H -0.9077790419 -1.4992056846 -0.9304425328 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.42589367 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541731 + C ( 3) 2.618549 1.554513 + C ( 4) 2.970507 2.618549 1.541731 + H ( 5) 1.086051 2.164723 3.538766 4.030415 + H ( 6) 1.086022 2.185713 2.878427 3.100784 1.757988 + H ( 7) 1.084732 2.181953 2.910729 2.743781 1.756570 1.760297 + H ( 8) 2.159228 1.088037 2.163216 3.483848 2.454999 2.540688 + H ( 9) 2.142672 1.088794 2.165493 3.108272 2.470105 3.058077 + H ( 10) 3.108272 2.165493 1.088794 2.142672 3.998908 3.021718 + H ( 11) 3.483848 2.163216 1.088037 2.159228 4.288540 3.902893 + H ( 12) 2.743781 2.910729 2.181953 1.084732 3.817756 2.552955 + H ( 13) 4.030415 3.538766 2.164723 1.086051 5.096037 4.057618 + H ( 14) 3.100784 2.878427 2.185713 1.086022 4.057618 3.505243 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065187 + H ( 9) 2.480633 1.745783 + H ( 10) 3.603827 2.320475 2.999379 + H ( 11) 3.708216 2.638683 2.320475 1.745783 + H ( 12) 2.497809 3.708216 3.603827 2.480633 3.065187 + H ( 13) 3.817756 4.288540 3.998908 2.470105 2.454999 1.756570 + H ( 14) 2.552955 3.902893 3.021718 3.058077 2.540688 1.760297 + H ( 13) + H ( 14) 1.757988 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000145 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3351760936 1.82e-01 + 2 -155.4365976188 1.09e-02 + 3 -155.4597940275 2.83e-03 + 4 -155.4612827861 3.51e-04 + 5 -155.4613046079 1.84e-05 + 6 -155.4613046815 2.38e-06 + 7 -155.4613046825 4.22e-07 + 8 -155.4613046826 6.29e-08 + 9 -155.4613046826 7.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4613046826 + Total energy in the final basis set = -155.4613046826 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0257 -0.9372 -0.8448 -0.7409 + -0.6038 -0.5840 -0.5423 -0.5012 -0.5010 -0.4805 -0.4248 -0.4225 + -0.4184 + -- Virtual -- + 0.6108 0.6171 0.6259 0.6792 0.6898 0.7278 0.7303 0.7452 + 0.7814 0.7919 0.7980 0.8140 0.8485 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178548 + 2 C -0.096096 + 3 C -0.096096 + 4 C -0.178548 + 5 H 0.057412 + 6 H 0.055609 + 7 H 0.058589 + 8 H 0.052728 + 9 H 0.050305 + 10 H 0.050305 + 11 H 0.052728 + 12 H 0.058589 + 13 H 0.057412 + 14 H 0.055609 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0354 + Tot 0.0354 + Quadrupole Moments (Debye-Ang) + XX -26.9057 XY -0.1400 YY -26.5562 + XZ 0.0000 YZ -0.0000 ZZ -26.9971 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8283 XYZ 0.4473 + YYZ -1.2538 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0252 + Hexadecapole Moments (Debye-Ang^3) + XXXX -258.6049 XXXY -37.0207 XXYY -57.7979 + XYYY -39.8163 YYYY -79.3900 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -68.1387 XYZZ -13.4618 YYZZ -34.0714 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.3740 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002682 -0.0014798 0.0014798 -0.0002682 -0.0000172 0.0000905 + 2 -0.0033410 0.0066831 -0.0066831 0.0033410 -0.0001245 0.0000509 + 3 -0.0009176 0.0008200 0.0008202 -0.0009176 0.0000645 -0.0000762 + 7 8 9 10 11 12 + 1 -0.0001100 0.0000629 -0.0000586 0.0000586 -0.0000629 0.0001100 + 2 -0.0000819 0.0000874 -0.0000557 0.0000557 -0.0000874 0.0000819 + 3 -0.0000456 -0.0001194 0.0002742 0.0002742 -0.0001194 -0.0000456 + 13 14 + 1 0.0000172 -0.0000905 + 2 0.0001245 -0.0000509 + 3 0.0000645 -0.0000762 + Max gradient component = 6.683E-03 + RMS gradient = 1.687E-03 + Gradient time: CPU 1.51 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3680564686 0.5782822221 -0.5847895370 + 2 C 0.7679428117 0.1199984508 0.7593729531 + 3 C -0.7679366284 -0.1199671793 0.7593755932 + 4 C -1.3680507436 -0.5782775946 -0.5847776078 + 5 H 2.4329919918 0.7569457247 -0.4686075137 + 6 H 0.9077846490 1.4992034601 -0.9304725597 + 7 H 1.2361072817 -0.1783532310 -1.3507759414 + 8 H 1.0043364622 0.8555796373 1.5254428187 + 9 H 1.2662320112 -0.8035565100 1.0495896314 + 10 H -1.2662257290 0.8035935340 1.0495741346 + 11 H -1.0043300176 -0.8555331806 1.5254601201 + 12 H -1.2361018178 0.1783426748 -1.3507790551 + 13 H -2.4329862272 -0.7569387942 -0.4685916800 + 14 H -0.9077790419 -1.4992056846 -0.9304425328 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461304683 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003946 0.020055 0.078481 0.082403 0.084411 0.111101 + 0.144076 0.160624 0.162643 0.226266 0.262396 0.284074 + 0.348694 0.351406 0.352251 0.354314 0.354991 0.609954 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001016 + Step Taken. Stepsize is 0.041847 + + Maximum Tolerance Cnvgd? + Gradient 0.000807 0.000300 NO + Displacement 0.031743 0.001200 NO + Energy change -0.000016 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.041556 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3688066477 0.5762770374 -0.5847921481 + 2 C 0.7683377701 0.1188761709 0.7596365228 + 3 C -0.7683315867 -0.1188448942 0.7596391408 + 4 C -1.3688009227 -0.5762724100 -0.5847802584 + 5 H 2.4321673272 0.7629338404 -0.4669265863 + 6 H 0.9029599837 1.4926709390 -0.9349575004 + 7 H 1.2437902218 -0.1840384851 -1.3483000089 + 8 H 1.0059357220 0.8535325587 1.5261810751 + 9 H 1.2653600988 -0.8056323632 1.0489186301 + 10 H -1.2653538168 0.8056693738 1.0489030918 + 11 H -1.0059292772 -0.8534860874 1.5261983364 + 12 H -1.2437847571 0.1840279781 -1.3483032328 + 13 H -2.4321615620 -0.7629268766 -0.4669106341 + 14 H -0.9029543782 -1.4926732525 -0.9349276046 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.41747809 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541839 + C ( 3) 2.618788 1.554948 + C ( 4) 2.970331 2.618788 1.541839 + H ( 5) 1.086034 2.165086 3.539095 4.031715 + H ( 6) 1.086005 2.185654 2.874345 3.092580 1.757852 + H ( 7) 1.084736 2.182019 2.914840 2.749990 1.756649 1.760219 + H ( 8) 2.159804 1.088009 2.163592 3.484232 2.452514 2.544859 + H ( 9) 2.142285 1.088775 2.165932 3.108116 2.473788 3.057662 + H ( 10) 3.108116 2.165932 1.088775 2.142285 3.996402 3.018155 + H ( 11) 3.484232 2.163592 1.088009 2.159804 4.290206 3.899436 + H ( 12) 2.749990 2.914840 2.182019 1.084736 3.824210 2.547923 + H ( 13) 4.031715 3.539095 2.165086 1.086034 5.098034 4.053372 + H ( 14) 3.092580 2.874345 2.185654 1.086005 4.053372 3.489070 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065252 + H ( 9) 2.476591 1.745826 + H ( 10) 3.608588 2.321388 3.000134 + H ( 11) 3.711083 2.638468 2.321388 1.745826 + H ( 12) 2.514657 3.711083 3.608588 2.476591 3.065252 + H ( 13) 3.824210 4.290206 3.996402 2.473788 2.452514 1.756649 + H ( 14) 2.547923 3.899436 3.018155 3.057662 2.544859 1.760219 + H ( 13) + H ( 14) 1.757852 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000146 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3343646640 1.82e-01 + 2 -155.4366043414 1.09e-02 + 3 -155.4598003125 2.83e-03 + 4 -155.4612893896 3.51e-04 + 5 -155.4613111923 1.84e-05 + 6 -155.4613112659 2.37e-06 + 7 -155.4613112669 4.22e-07 + 8 -155.4613112669 6.30e-08 + 9 -155.4613112670 7.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4613112670 + Total energy in the final basis set = -155.4613112670 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0256 -0.9372 -0.8447 -0.7410 + -0.6038 -0.5839 -0.5422 -0.5011 -0.5011 -0.4806 -0.4249 -0.4224 + -0.4184 + -- Virtual -- + 0.6107 0.6171 0.6257 0.6790 0.6902 0.7274 0.7300 0.7451 + 0.7813 0.7921 0.7976 0.8141 0.8488 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178544 + 2 C -0.096079 + 3 C -0.096079 + 4 C -0.178544 + 5 H 0.057418 + 6 H 0.055617 + 7 H 0.058557 + 8 H 0.052733 + 9 H 0.050299 + 10 H 0.050299 + 11 H 0.052733 + 12 H 0.058557 + 13 H 0.057418 + 14 H 0.055617 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0354 + Tot 0.0354 + Quadrupole Moments (Debye-Ang) + XX -26.9041 XY -0.1390 YY -26.5567 + XZ 0.0000 YZ -0.0000 ZZ -26.9973 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8311 XYZ 0.4574 + YYZ -1.2616 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0260 + Hexadecapole Moments (Debye-Ang^3) + XXXX -258.8768 XXXY -36.8120 XXYY -57.7539 + XYYY -39.6947 YYYY -79.2183 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -68.1686 XYZZ -13.4204 YYZZ -34.0279 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.4159 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003969 -0.0012181 0.0012181 -0.0003969 -0.0000416 0.0000453 + 2 -0.0034928 0.0068066 -0.0068066 0.0034928 -0.0000509 0.0000129 + 3 -0.0009710 0.0009536 0.0009537 -0.0009711 0.0000502 -0.0000733 + 7 8 9 10 11 12 + 1 -0.0000517 0.0000683 -0.0000296 0.0000296 -0.0000683 0.0000517 + 2 -0.0000764 0.0000243 -0.0000432 0.0000432 -0.0000243 0.0000764 + 3 -0.0000429 -0.0000870 0.0001704 0.0001704 -0.0000870 -0.0000429 + 13 14 + 1 0.0000416 -0.0000453 + 2 0.0000509 -0.0000129 + 3 0.0000502 -0.0000733 + Max gradient component = 6.807E-03 + RMS gradient = 1.720E-03 + Gradient time: CPU 1.51 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3688066477 0.5762770374 -0.5847921481 + 2 C 0.7683377701 0.1188761709 0.7596365228 + 3 C -0.7683315867 -0.1188448942 0.7596391408 + 4 C -1.3688009227 -0.5762724100 -0.5847802584 + 5 H 2.4321673272 0.7629338404 -0.4669265863 + 6 H 0.9029599837 1.4926709390 -0.9349575004 + 7 H 1.2437902218 -0.1840384851 -1.3483000089 + 8 H 1.0059357220 0.8535325587 1.5261810751 + 9 H 1.2653600988 -0.8056323632 1.0489186301 + 10 H -1.2653538168 0.8056693738 1.0489030918 + 11 H -1.0059292772 -0.8534860874 1.5261983364 + 12 H -1.2437847571 0.1840279781 -1.3483032328 + 13 H -2.4321615620 -0.7629268766 -0.4669106341 + 14 H -0.9029543782 -1.4926732525 -0.9349276046 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461311267 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003659 0.019592 0.078480 0.082181 0.083888 0.110908 + 0.142597 0.160648 0.162529 0.213910 0.265341 0.284643 + 0.348531 0.351501 0.352116 0.354444 0.355029 0.505078 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000258 + Step Taken. Stepsize is 0.014744 + + Maximum Tolerance Cnvgd? + Gradient 0.000565 0.000300 NO + Displacement 0.012707 0.001200 NO + Energy change -0.000007 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014944 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3698735107 0.5758692422 -0.5846609579 + 2 C 0.7684781000 0.1186391564 0.7594242314 + 3 C -0.7684719166 -0.1186078839 0.7594268448 + 4 C -1.3698677857 -0.5758646122 -0.5846490759 + 5 H 2.4327092681 0.7651831428 -0.4659173999 + 6 H 0.9022559605 1.4908899469 -0.9360412042 + 7 H 1.2474080483 -0.1853277975 -1.3475962583 + 8 H 1.0059552764 0.8525121851 1.5267943676 + 9 H 1.2650583054 -0.8063468328 1.0477572365 + 10 H -1.2650520238 0.8063838205 1.0477416840 + 11 H -1.0059488314 -0.8524657016 1.5268116087 + 12 H -1.2474025834 0.1853173043 -1.3475995064 + 13 H -2.4327035026 -0.7651761589 -0.4659014030 + 14 H -0.9022503553 -1.4908922819 -0.9360113440 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.40341906 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541850 + C ( 3) 2.619426 1.555153 + C ( 4) 2.971981 2.619426 1.541850 + H ( 5) 1.086075 2.165444 3.539790 4.033869 + H ( 6) 1.086001 2.185308 2.873400 3.091520 1.757827 + H ( 7) 1.084661 2.182042 2.916808 2.754041 1.756635 1.760174 + H ( 8) 2.160373 1.088036 2.163451 3.484679 2.452377 2.546338 + H ( 9) 2.141564 1.088727 2.165956 3.108168 2.474738 3.056858 + H ( 10) 3.108168 2.165956 1.088727 2.141564 3.995785 3.016814 + H ( 11) 3.484679 2.163451 1.088036 2.160373 4.290935 3.898488 + H ( 12) 2.754041 2.916808 2.182042 1.084661 3.828424 2.548516 + H ( 13) 4.033869 3.539790 2.165444 1.086075 5.100416 4.053742 + H ( 14) 3.091520 2.873400 2.185308 1.086001 4.053742 3.485293 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065540 + H ( 9) 2.474610 1.745974 + H ( 10) 3.610207 2.321442 3.000393 + H ( 11) 3.712804 2.637178 2.321442 1.745974 + H ( 12) 2.522193 3.712804 3.610207 2.474610 3.065540 + H ( 13) 3.828424 4.290935 3.995785 2.474738 2.452377 1.756635 + H ( 14) 2.548516 3.898488 3.016814 3.056858 2.546338 1.760174 + H ( 13) + H ( 14) 1.757827 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000146 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3341050503 1.82e-01 + 2 -155.4366047824 1.09e-02 + 3 -155.4598015975 2.83e-03 + 4 -155.4612908561 3.51e-04 + 5 -155.4613126403 1.84e-05 + 6 -155.4613127140 2.37e-06 + 7 -155.4613127150 4.23e-07 + 8 -155.4613127150 6.33e-08 + 9 -155.4613127150 7.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.24s wall 0.00s + SCF energy in the final basis set = -155.4613127150 + Total energy in the final basis set = -155.4613127150 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0256 -0.9373 -0.8447 -0.7410 + -0.6038 -0.5838 -0.5422 -0.5012 -0.5011 -0.4806 -0.4249 -0.4224 + -0.4183 + -- Virtual -- + 0.6107 0.6171 0.6255 0.6791 0.6903 0.7273 0.7300 0.7452 + 0.7813 0.7922 0.7975 0.8140 0.8488 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178558 + 2 C -0.096071 + 3 C -0.096071 + 4 C -0.178558 + 5 H 0.057437 + 6 H 0.055603 + 7 H 0.058567 + 8 H 0.052744 + 9 H 0.050278 + 10 H 0.050278 + 11 H 0.052744 + 12 H 0.058567 + 13 H 0.057437 + 14 H 0.055603 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9022 XY -0.1388 YY -26.5581 + XZ 0.0000 YZ -0.0000 ZZ -26.9969 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8346 XYZ 0.4623 + YYZ -1.2622 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0203 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.1459 XXXY -36.7792 XXYY -57.7783 + XYYY -39.6950 YYYY -79.1899 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -68.2046 XYZZ -13.4189 YYZZ -34.0139 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.3700 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005372 -0.0011510 0.0011510 -0.0005372 -0.0000001 0.0000038 + 2 -0.0037461 0.0069918 -0.0069918 0.0037461 -0.0000060 -0.0000034 + 3 -0.0010223 0.0010064 0.0010066 -0.0010223 0.0000109 -0.0000128 + 7 8 9 10 11 12 + 1 -0.0000008 0.0000172 -0.0000176 0.0000176 -0.0000172 0.0000008 + 2 -0.0000107 0.0000143 -0.0000136 0.0000136 -0.0000143 0.0000107 + 3 -0.0000017 -0.0000126 0.0000321 0.0000321 -0.0000126 -0.0000017 + 13 14 + 1 0.0000001 -0.0000038 + 2 0.0000060 0.0000034 + 3 0.0000109 -0.0000128 + Max gradient component = 6.992E-03 + RMS gradient = 1.781E-03 + Gradient time: CPU 1.53 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3698735107 0.5758692422 -0.5846609579 + 2 C 0.7684781000 0.1186391564 0.7594242314 + 3 C -0.7684719166 -0.1186078839 0.7594268448 + 4 C -1.3698677857 -0.5758646122 -0.5846490759 + 5 H 2.4327092681 0.7651831428 -0.4659173999 + 6 H 0.9022559605 1.4908899469 -0.9360412042 + 7 H 1.2474080483 -0.1853277975 -1.3475962583 + 8 H 1.0059552764 0.8525121851 1.5267943676 + 9 H 1.2650583054 -0.8063468328 1.0477572365 + 10 H -1.2650520238 0.8063838205 1.0477416840 + 11 H -1.0059488314 -0.8524657016 1.5268116087 + 12 H -1.2474025834 0.1853173043 -1.3475995064 + 13 H -2.4327035026 -0.7651761589 -0.4659014030 + 14 H -0.9022503553 -1.4908922819 -0.9360113440 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461312715 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004014 0.018719 0.078504 0.081746 0.083513 0.110678 + 0.140067 0.160637 0.162359 0.204836 0.267817 0.284848 + 0.347644 0.350813 0.352206 0.354339 0.355977 0.451207 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000012 + Step Taken. Stepsize is 0.001682 + + Maximum Tolerance Cnvgd? + Gradient 0.000107 0.000300 YES + Displacement 0.001472 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002155 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3700837299 0.5759995702 -0.5846300863 + 2 C 0.7685408537 0.1187123174 0.7593820086 + 3 C -0.7685346704 -0.1186810457 0.7593846234 + 4 C -1.3700780048 -0.5759949395 -0.5846182017 + 5 H 2.4329501179 0.7651155273 -0.4658969916 + 6 H 0.9026383301 1.4911798745 -0.9358445261 + 7 H 1.2474317836 -0.1850431072 -1.3476846532 + 8 H 1.0058635366 0.8524060753 1.5269550080 + 9 H 1.2652273422 -0.8062806554 1.0474792492 + 10 H -1.2652210607 0.8063176376 1.0474636980 + 11 H -1.0058570916 -0.8523595886 1.5269722469 + 12 H -1.2474263187 0.1850326123 -1.3476878956 + 13 H -2.4329443523 -0.7651085430 -0.4658809960 + 14 H -0.9026327249 -1.4911822056 -0.9358146600 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.39778712 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541861 + C ( 3) 2.619665 1.555300 + C ( 4) 2.972470 2.619665 1.541861 + H ( 5) 1.086070 2.165503 3.540045 4.034315 + H ( 6) 1.086007 2.185279 2.873721 3.092218 1.757804 + H ( 7) 1.084657 2.182048 2.916893 2.754355 1.756646 1.760176 + H ( 8) 2.160520 1.088024 2.163484 3.484849 2.452683 2.546384 + H ( 9) 2.141372 1.088719 2.166098 3.108313 2.474504 3.056692 + H ( 10) 3.108313 2.166098 1.088719 2.141372 3.996052 3.016979 + H ( 11) 3.484849 2.163484 1.088024 2.160520 4.291054 3.898718 + H ( 12) 2.754355 2.916893 2.182048 1.084657 3.828736 2.549199 + H ( 13) 4.034315 3.540045 2.165503 1.086070 5.100835 4.054358 + H ( 14) 3.092218 2.873721 2.185279 1.086007 4.054358 3.486185 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065650 + H ( 9) 2.474482 1.745969 + H ( 10) 3.610119 2.321607 3.000607 + H ( 11) 3.712987 2.636901 2.321607 1.745969 + H ( 12) 2.522156 3.712987 3.610119 2.474482 3.065650 + H ( 13) 3.828736 4.291054 3.996052 2.474504 2.452683 1.756646 + H ( 14) 2.549199 3.898718 3.016979 3.056692 2.546384 1.760176 + H ( 13) + H ( 14) 1.757804 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000146 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3339061234 1.82e-01 + 2 -155.4366041438 1.09e-02 + 3 -155.4598015572 2.83e-03 + 4 -155.4612909285 3.51e-04 + 5 -155.4613127036 1.84e-05 + 6 -155.4613127773 2.37e-06 + 7 -155.4613127783 4.23e-07 + 8 -155.4613127784 6.33e-08 + 9 -155.4613127784 7.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.21s wall 0.00s + SCF energy in the final basis set = -155.4613127784 + Total energy in the final basis set = -155.4613127784 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0255 -0.9373 -0.8447 -0.7410 + -0.6038 -0.5838 -0.5422 -0.5012 -0.5011 -0.4805 -0.4250 -0.4223 + -0.4183 + -- Virtual -- + 0.6107 0.6172 0.6254 0.6791 0.6903 0.7273 0.7301 0.7452 + 0.7813 0.7921 0.7975 0.8140 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178562 + 2 C -0.096071 + 3 C -0.096071 + 4 C -0.178562 + 5 H 0.057443 + 6 H 0.055596 + 7 H 0.058572 + 8 H 0.052749 + 9 H 0.050272 + 10 H 0.050272 + 11 H 0.052749 + 12 H 0.058572 + 13 H 0.057443 + 14 H 0.055596 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9014 XY -0.1388 YY -26.5586 + XZ 0.0000 YZ -0.0000 ZZ -26.9967 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8351 XYZ 0.4624 + YYZ -1.2623 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0196 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.1977 XXXY -36.7952 XXYY -57.7914 + XYYY -39.7100 YYYY -79.2026 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -68.2133 XYZZ -13.4231 YYZZ -34.0164 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.3587 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005884 -0.0010752 0.0010752 -0.0005884 -0.0000044 0.0000003 + 2 -0.0037944 0.0070453 -0.0070453 0.0037944 0.0000004 0.0000011 + 3 -0.0010278 0.0010349 0.0010351 -0.0010279 0.0000010 -0.0000030 + 7 8 9 10 11 12 + 1 -0.0000010 0.0000020 0.0000019 -0.0000019 -0.0000020 0.0000010 + 2 -0.0000045 -0.0000036 0.0000001 -0.0000001 0.0000036 0.0000045 + 3 -0.0000029 -0.0000041 0.0000018 0.0000018 -0.0000041 -0.0000029 + 13 14 + 1 0.0000044 -0.0000003 + 2 -0.0000004 -0.0000011 + 3 0.0000010 -0.0000030 + Max gradient component = 7.045E-03 + RMS gradient = 1.795E-03 + Gradient time: CPU 1.22 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3700837299 0.5759995702 -0.5846300863 + 2 C 0.7685408537 0.1187123174 0.7593820086 + 3 C -0.7685346704 -0.1186810457 0.7593846234 + 4 C -1.3700780048 -0.5759949395 -0.5846182017 + 5 H 2.4329501179 0.7651155273 -0.4658969916 + 6 H 0.9026383301 1.4911798745 -0.9358445261 + 7 H 1.2474317836 -0.1850431072 -1.3476846532 + 8 H 1.0058635366 0.8524060753 1.5269550080 + 9 H 1.2652273422 -0.8062806554 1.0474792492 + 10 H -1.2652210607 0.8063176376 1.0474636980 + 11 H -1.0058570916 -0.8523595886 1.5269722469 + 12 H -1.2474263187 0.1850326123 -1.3476878956 + 13 H -2.4329443523 -0.7651085430 -0.4658809960 + 14 H -0.9026327249 -1.4911822056 -0.9358146600 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461312778 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003875 0.018228 0.078529 0.081472 0.083443 0.109982 + 0.142470 0.160637 0.162182 0.199385 0.270961 0.285080 + 0.348744 0.351564 0.352944 0.354245 0.361982 0.454572 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000000 + Step Taken. Stepsize is 0.000602 + + Maximum Tolerance Cnvgd? + Gradient 0.000012 0.000300 YES + Displacement 0.000390 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541861 + C ( 3) 2.619665 1.555300 + C ( 4) 2.972470 2.619665 1.541861 + H ( 5) 1.086070 2.165503 3.540045 4.034315 + H ( 6) 1.086007 2.185279 2.873721 3.092218 1.757804 + H ( 7) 1.084657 2.182048 2.916893 2.754355 1.756646 1.760176 + H ( 8) 2.160520 1.088024 2.163484 3.484849 2.452683 2.546384 + H ( 9) 2.141372 1.088719 2.166098 3.108313 2.474504 3.056692 + H ( 10) 3.108313 2.166098 1.088719 2.141372 3.996052 3.016979 + H ( 11) 3.484849 2.163484 1.088024 2.160520 4.291054 3.898718 + H ( 12) 2.754355 2.916893 2.182048 1.084657 3.828736 2.549199 + H ( 13) 4.034315 3.540045 2.165503 1.086070 5.100835 4.054358 + H ( 14) 3.092218 2.873721 2.185279 1.086007 4.054358 3.486185 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065650 + H ( 9) 2.474482 1.745969 + H ( 10) 3.610119 2.321607 3.000607 + H ( 11) 3.712987 2.636901 2.321607 1.745969 + H ( 12) 2.522156 3.712987 3.610119 2.474482 3.065650 + H ( 13) 3.828736 4.291054 3.996052 2.474504 2.452683 1.756646 + H ( 14) 2.549199 3.898718 3.016979 3.056692 2.546384 1.760176 + H ( 13) + H ( 14) 1.757804 + + Final energy is -155.461312778391 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3700837299 0.5759995702 -0.5846300863 + 2 C 0.7685408537 0.1187123174 0.7593820086 + 3 C -0.7685346704 -0.1186810457 0.7593846234 + 4 C -1.3700780048 -0.5759949395 -0.5846182017 + 5 H 2.4329501179 0.7651155273 -0.4658969916 + 6 H 0.9026383301 1.4911798745 -0.9358445261 + 7 H 1.2474317836 -0.1850431072 -1.3476846532 + 8 H 1.0058635366 0.8524060753 1.5269550080 + 9 H 1.2652273422 -0.8062806554 1.0474792492 + 10 H -1.2652210607 0.8063176376 1.0474636980 + 11 H -1.0058570916 -0.8523595886 1.5269722469 + 12 H -1.2474263187 0.1850326123 -1.3476878956 + 13 H -2.4329443523 -0.7651085430 -0.4658809960 + 14 H -0.9026327249 -1.4911822056 -0.9358146600 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088024 +H 1 1.088719 2 106.662492 +C 1 1.541861 2 109.259978 3 -116.196065 0 +H 4 1.084657 1 111.162580 2 173.685767 0 +H 4 1.086007 1 111.340197 2 -65.383780 0 +H 4 1.086070 1 109.764425 2 54.210922 0 +C 1 1.555300 2 108.571807 3 117.016158 0 +H 8 1.088024 1 108.571807 2 -83.812825 0 +H 8 1.088719 1 108.734572 2 31.868210 0 +C 8 1.541861 1 115.520861 2 153.093583 0 +H 11 1.084657 8 111.162580 1 -63.585017 0 +H 11 1.086007 8 111.340197 1 57.345436 0 +H 11 1.086070 8 109.764425 1 176.940137 0 +$end + +PES scan, value: 30.0000 energy: -155.4613127784 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541861 + C ( 3) 2.619665 1.555300 + C ( 4) 2.972470 2.619665 1.541861 + H ( 5) 1.086070 2.165503 3.540045 4.034315 + H ( 6) 1.086007 2.185279 2.873721 3.092218 1.757804 + H ( 7) 1.084657 2.182048 2.916893 2.754355 1.756646 1.760176 + H ( 8) 2.160520 1.088024 2.163484 3.484849 2.452683 2.546384 + H ( 9) 2.141372 1.088719 2.166098 3.108313 2.474504 3.056692 + H ( 10) 3.108313 2.166098 1.088719 2.141372 3.996052 3.016979 + H ( 11) 3.484849 2.163484 1.088024 2.160520 4.291054 3.898718 + H ( 12) 2.754355 2.916893 2.182048 1.084657 3.828736 2.549199 + H ( 13) 4.034315 3.540045 2.165503 1.086070 5.100835 4.054358 + H ( 14) 3.092218 2.873721 2.185279 1.086007 4.054358 3.486185 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065650 + H ( 9) 2.474482 1.745969 + H ( 10) 3.610119 2.321607 3.000607 + H ( 11) 3.712987 2.636901 2.321607 1.745969 + H ( 12) 2.522156 3.712987 3.610119 2.474482 3.065650 + H ( 13) 3.828736 4.291054 3.996052 2.474504 2.452683 1.756646 + H ( 14) 2.549199 3.898718 3.016979 3.056692 2.546384 1.760176 + H ( 13) + H ( 14) 1.757804 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000146 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3339061380 1.82e-01 + 2 -155.4366041583 1.09e-02 + 3 -155.4598015717 2.83e-03 + 4 -155.4612909431 3.51e-04 + 5 -155.4613127182 1.84e-05 + 6 -155.4613127919 2.37e-06 + 7 -155.4613127929 4.23e-07 + 8 -155.4613127929 6.33e-08 + 9 -155.4613127930 7.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.28s wall 1.00s + SCF energy in the final basis set = -155.4613127930 + Total energy in the final basis set = -155.4613127930 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0255 -0.9373 -0.8447 -0.7410 + -0.6038 -0.5838 -0.5422 -0.5012 -0.5011 -0.4805 -0.4250 -0.4223 + -0.4183 + -- Virtual -- + 0.6107 0.6172 0.6254 0.6791 0.6903 0.7273 0.7301 0.7452 + 0.7813 0.7921 0.7975 0.8140 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178562 + 2 C -0.096071 + 3 C -0.096071 + 4 C -0.178562 + 5 H 0.057443 + 6 H 0.055596 + 7 H 0.058572 + 8 H 0.052749 + 9 H 0.050272 + 10 H 0.050272 + 11 H 0.052749 + 12 H 0.058572 + 13 H 0.057443 + 14 H 0.055596 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9014 XY -0.1388 YY -26.5586 + XZ 0.0000 YZ -0.0000 ZZ -26.9967 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8351 XYZ 0.4624 + YYZ -1.2623 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0196 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.1977 XXXY -36.7952 XXYY -57.7914 + XYYY -39.7100 YYYY -79.2026 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -68.2133 XYZZ -13.4231 YYZZ -34.0164 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.3587 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005884 -0.0010752 0.0010752 -0.0005884 -0.0000044 0.0000003 + 2 -0.0037944 0.0070453 -0.0070453 0.0037944 0.0000004 0.0000011 + 3 -0.0010278 0.0010349 0.0010351 -0.0010279 0.0000010 -0.0000030 + 7 8 9 10 11 12 + 1 -0.0000010 0.0000020 0.0000019 -0.0000019 -0.0000020 0.0000010 + 2 -0.0000045 -0.0000036 0.0000001 -0.0000001 0.0000036 0.0000045 + 3 -0.0000029 -0.0000041 0.0000018 0.0000018 -0.0000041 -0.0000029 + 13 14 + 1 0.0000044 -0.0000003 + 2 -0.0000004 -0.0000011 + 3 0.0000010 -0.0000030 + Max gradient component = 7.045E-03 + RMS gradient = 1.795E-03 + Gradient time: CPU 1.47 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3700837299 0.5759995702 -0.5846300863 + 2 C 0.7685408537 0.1187123174 0.7593820086 + 3 C -0.7685346704 -0.1186810457 0.7593846234 + 4 C -1.3700780048 -0.5759949395 -0.5846182017 + 5 H 2.4329501179 0.7651155273 -0.4658969916 + 6 H 0.9026383301 1.4911798745 -0.9358445261 + 7 H 1.2474317836 -0.1850431072 -1.3476846532 + 8 H 1.0058635366 0.8524060753 1.5269550080 + 9 H 1.2652273422 -0.8062806554 1.0474792492 + 10 H -1.2652210607 0.8063176376 1.0474636980 + 11 H -1.0058570916 -0.8523595886 1.5269722469 + 12 H -1.2474263187 0.1850326123 -1.3476878956 + 13 H -2.4329443523 -0.7651085430 -0.4658809960 + 14 H -0.9026327249 -1.4911822056 -0.9358146600 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461312793 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 45.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.052957 0.066485 0.077897 + 0.082568 0.082568 0.083940 0.083940 0.107009 0.107010 + 0.123747 0.160000 0.160000 0.160000 0.160000 0.160000 + 0.160000 0.220057 0.220059 0.272055 0.283548 0.283548 + 0.349611 0.349611 0.350420 0.350420 0.352708 0.352708 + 0.352782 0.352782 0.354374 0.354374 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03204077 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03433396 + Step Taken. Stepsize is 0.253393 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253393 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.816873 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3922173970 0.6434091498 -0.5668814476 + 2 C 0.7750362921 0.0636185357 0.7216280728 + 3 C -0.7750301217 -0.0635880124 0.7216295978 + 4 C -1.3922116659 -0.6434041674 -0.5668682192 + 5 H 2.4598903295 0.7879132655 -0.4299407311 + 6 H 0.9521744635 1.6038952785 -0.8183472787 + 7 H 1.2490573550 -0.0283866526 -1.4063227155 + 8 H 1.0648514992 0.7795321630 1.4879742597 + 9 H 1.1989594054 -0.8963206262 1.0116484290 + 10 H -1.1989531361 0.8963568981 1.0116310705 + 11 H -1.0648450674 -0.7794864490 1.4879900742 + 12 H -1.2490519101 0.0283749954 -1.4063228523 + 13 H -2.4598845517 -0.7879055685 -0.4299242744 + 14 H -0.9521688183 -1.6038952805 -0.8183151615 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.01572979 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541858 + C ( 3) 2.618600 1.555277 + C ( 4) 3.067399 2.618600 1.541858 + H ( 5) 1.086075 2.165513 3.537779 4.111704 + H ( 6) 1.086005 2.185258 2.852239 3.257260 1.757809 + H ( 7) 1.084650 2.182048 2.937065 2.838879 1.756640 1.760170 + H ( 8) 2.085217 1.088031 2.164093 3.504894 2.371624 2.451814 + H ( 9) 2.213566 1.088718 2.161987 3.044643 2.550445 3.108193 + H ( 10) 3.044643 2.161987 1.088718 2.213566 3.934085 2.911491 + H ( 11) 3.504894 2.164093 1.088031 2.085217 4.308011 3.881761 + H ( 12) 2.838879 2.937065 2.182048 1.084650 3.909792 2.770086 + H ( 13) 4.111704 3.537779 2.165513 1.086075 5.165984 4.184941 + H ( 14) 3.257260 2.852239 2.185258 1.086005 4.184941 3.730475 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.010585 + H ( 9) 2.569514 1.747385 + H ( 10) 3.562921 2.316325 2.993940 + H ( 11) 3.780918 2.639346 2.316325 1.747385 + H ( 12) 2.498754 3.780918 3.562921 2.569514 3.010585 + H ( 13) 3.909792 4.308011 3.934085 2.550445 2.371624 1.756640 + H ( 14) 2.770086 3.881761 2.911491 3.108193 2.451814 1.760170 + H ( 13) + H ( 14) 1.757809 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000118 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3341611823 1.82e-01 + 2 -155.4344409866 1.09e-02 + 3 -155.4576559909 2.84e-03 + 4 -155.4591490722 3.49e-04 + 5 -155.4591705576 1.86e-05 + 6 -155.4591706325 2.44e-06 + 7 -155.4591706335 4.27e-07 + 8 -155.4591706336 6.39e-08 + 9 -155.4591706336 7.66e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.21s wall 0.00s + SCF energy in the final basis set = -155.4591706336 + Total energy in the final basis set = -155.4591706336 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0315 -11.0315 -1.0252 -0.9388 -0.8427 -0.7420 + -0.6037 -0.5835 -0.5427 -0.5046 -0.4958 -0.4830 -0.4300 -0.4171 + -0.4162 + -- Virtual -- + 0.6085 0.6094 0.6322 0.6740 0.6984 0.7229 0.7344 0.7497 + 0.7804 0.7864 0.7939 0.8132 0.8515 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178668 + 2 C -0.096356 + 3 C -0.096356 + 4 C -0.178668 + 5 H 0.057611 + 6 H 0.057550 + 7 H 0.056407 + 8 H 0.051036 + 9 H 0.052420 + 10 H 0.052420 + 11 H 0.051036 + 12 H 0.056407 + 13 H 0.057611 + 14 H 0.057550 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0574 + Tot 0.0574 + Quadrupole Moments (Debye-Ang) + XX -26.9198 XY -0.0273 YY -26.3941 + XZ 0.0000 YZ -0.0000 ZZ -27.1029 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5180 XYZ 0.3651 + YYZ -0.9158 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.8881 + Hexadecapole Moments (Debye-Ang^3) + XXXX -264.9717 XXXY -40.1747 XXYY -60.0902 + XYYY -43.1652 YYYY -85.7193 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -68.0395 XYZZ -14.7344 YYZZ -34.6441 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -127.6037 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007378 0.0029375 -0.0029375 0.0007378 0.0000733 0.0014768 + 2 0.0118689 -0.0132090 0.0132089 -0.0118688 0.0000539 0.0006107 + 3 0.0053288 -0.0061509 -0.0061512 0.0053291 0.0000900 -0.0018717 + 7 8 9 10 11 12 + 1 -0.0007422 0.0047636 -0.0053622 0.0053622 -0.0047636 0.0007422 + 2 -0.0008996 0.0055577 -0.0009305 0.0009307 -0.0055578 0.0008996 + 3 0.0021424 -0.0087522 0.0092136 0.0092135 -0.0087521 0.0021424 + 13 14 + 1 -0.0000733 -0.0014768 + 2 -0.0000539 -0.0006107 + 3 0.0000900 -0.0018717 + Max gradient component = 1.321E-02 + RMS gradient = 5.553E-03 + Gradient time: CPU 1.24 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3922173970 0.6434091498 -0.5668814476 + 2 C 0.7750362921 0.0636185357 0.7216280728 + 3 C -0.7750301217 -0.0635880124 0.7216295978 + 4 C -1.3922116659 -0.6434041674 -0.5668682192 + 5 H 2.4598903295 0.7879132655 -0.4299407311 + 6 H 0.9521744635 1.6038952785 -0.8183472787 + 7 H 1.2490573550 -0.0283866526 -1.4063227155 + 8 H 1.0648514992 0.7795321630 1.4879742597 + 9 H 1.1989594054 -0.8963206262 1.0116484290 + 10 H -1.1989531361 0.8963568981 1.0116310705 + 11 H -1.0648450674 -0.7794864490 1.4879900742 + 12 H -1.2490519101 0.0283749954 -1.4063228523 + 13 H -2.4598845517 -0.7879055685 -0.4299242744 + 14 H -0.9521688183 -1.6038952805 -0.8183151615 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459170634 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 44.518 45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 30 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.932155 0.045000 0.059266 0.077908 0.077940 0.082568 + 0.082578 0.083940 0.084267 0.107009 0.107010 0.149239 + 0.160000 0.181345 0.220059 0.231412 0.273378 0.283548 + 0.283597 0.349611 0.349830 0.350420 0.350947 0.352708 + 0.352710 0.352782 0.352827 0.354374 0.354726 1.084082 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00053471 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00401211 + Step Taken. Stepsize is 0.161613 + + Maximum Tolerance Cnvgd? + Gradient 0.026136 0.000300 NO + Displacement 0.119928 0.001200 NO + Energy change 0.002142 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.192383 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3801083197 0.6347907667 -0.5684579123 + 2 C 0.7740886252 0.0546628780 0.7256788235 + 3 C -0.7740824534 -0.0546322744 0.7256801707 + 4 C -1.3801025892 -0.6347858156 -0.5684448589 + 5 H 2.4486965284 0.7810213963 -0.4415154044 + 6 H 0.9301975630 1.5958919219 -0.7975821179 + 7 H 1.2319735857 -0.0230788375 -1.4192073408 + 8 H 1.0511444578 0.7498468513 1.5171002767 + 9 H 1.2170357918 -0.9045230083 0.9837429185 + 10 H -1.2170295320 0.9045587270 0.9837254036 + 11 H -1.0511380161 -0.7498005600 1.5171154982 + 12 H -1.2319681452 0.0230669249 -1.4192073782 + 13 H -2.4486907546 -0.7810139287 -0.4414990882 + 14 H -0.9301919106 -1.5958915123 -0.7975501668 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.25841072 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542270 + C ( 3) 2.605885 1.552024 + C ( 4) 3.038188 2.605885 1.542270 + H ( 5) 1.085992 2.166622 3.528026 4.084155 + H ( 6) 1.085649 2.172575 2.819420 3.219614 1.759726 + H ( 7) 1.085592 2.194593 2.936971 2.814414 1.755811 1.760271 + H ( 8) 2.114476 1.089215 2.145923 3.489652 2.406304 2.467423 + H ( 9) 2.192124 1.087583 2.180244 3.037626 2.527728 3.083419 + H ( 10) 3.037626 2.180244 1.087583 2.192124 3.934987 2.874297 + H ( 11) 3.489652 2.145923 1.089215 2.114476 4.292842 3.845229 + H ( 12) 2.814414 2.936971 2.194593 1.085592 3.882997 2.745024 + H ( 13) 4.084155 3.528026 2.166622 1.085992 5.140463 4.146488 + H ( 14) 3.219614 2.819420 2.172575 1.085649 4.146488 3.694392 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.041713 + H ( 9) 2.559558 1.746118 + H ( 10) 3.554183 2.335174 3.032730 + H ( 11) 3.789817 2.582350 2.335174 1.746118 + H ( 12) 2.464374 3.789817 3.554183 2.559558 3.041713 + H ( 13) 3.882997 4.292842 3.934987 2.527728 2.406304 1.755811 + H ( 14) 2.745024 3.845229 2.874297 3.083419 2.467423 1.760271 + H ( 13) + H ( 14) 1.759726 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000122 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3359658649 1.82e-01 + 2 -155.4369208248 1.09e-02 + 3 -155.4600988469 2.83e-03 + 4 -155.4615876555 3.50e-04 + 5 -155.4616092544 1.83e-05 + 6 -155.4616093268 2.38e-06 + 7 -155.4616093278 3.98e-07 + 8 -155.4616093279 5.67e-08 + 9 -155.4616093279 7.19e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.26s wall 1.00s + SCF energy in the final basis set = -155.4616093279 + Total energy in the final basis set = -155.4616093279 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0384 -11.0380 -11.0310 -11.0309 -1.0261 -0.9377 -0.8430 -0.7426 + -0.6029 -0.5832 -0.5438 -0.5034 -0.4983 -0.4797 -0.4291 -0.4196 + -0.4179 + -- Virtual -- + 0.6154 0.6177 0.6254 0.6805 0.6879 0.7245 0.7341 0.7471 + 0.7815 0.7878 0.7966 0.8103 0.8491 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178749 + 2 C -0.095711 + 3 C -0.095711 + 4 C -0.178749 + 5 H 0.057159 + 6 H 0.056685 + 7 H 0.057005 + 8 H 0.051217 + 9 H 0.052392 + 10 H 0.052392 + 11 H 0.051217 + 12 H 0.057005 + 13 H 0.057159 + 14 H 0.056685 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0626 + Tot 0.0626 + Quadrupole Moments (Debye-Ang) + XX -26.9346 XY -0.1338 YY -26.4969 + XZ 0.0000 YZ -0.0000 ZZ -27.0234 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6036 XYZ 0.3864 + YYZ -0.9036 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.8805 + Hexadecapole Moments (Debye-Ang^3) + XXXX -261.8724 XXXY -39.1823 XXYY -59.5037 + XYYY -42.0783 YYYY -84.7078 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -67.5755 XYZZ -14.2536 YYZZ -34.7979 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -127.8389 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010025 0.0013367 -0.0013367 0.0010025 -0.0000199 -0.0000093 + 2 0.0051418 -0.0152405 0.0152404 -0.0051417 -0.0003926 -0.0001504 + 3 0.0018147 -0.0035518 -0.0035521 0.0018148 0.0001737 0.0001138 + 7 8 9 10 11 12 + 1 0.0003094 0.0005612 -0.0005014 0.0005014 -0.0005612 -0.0003094 + 2 -0.0000068 0.0042931 0.0012915 -0.0012914 -0.0042932 0.0000068 + 3 -0.0004703 -0.0040663 0.0059862 0.0059863 -0.0040662 -0.0004703 + 13 14 + 1 0.0000199 0.0000093 + 2 0.0003926 0.0001504 + 3 0.0001737 0.0001138 + Max gradient component = 1.524E-02 + RMS gradient = 4.088E-03 + Gradient time: CPU 1.57 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3801083197 0.6347907667 -0.5684579123 + 2 C 0.7740886252 0.0546628780 0.7256788235 + 3 C -0.7740824534 -0.0546322744 0.7256801707 + 4 C -1.3801025892 -0.6347858156 -0.5684448589 + 5 H 2.4486965284 0.7810213963 -0.4415154044 + 6 H 0.9301975630 1.5958919219 -0.7975821179 + 7 H 1.2319735857 -0.0230788375 -1.4192073408 + 8 H 1.0511444578 0.7498468513 1.5171002767 + 9 H 1.2170357918 -0.9045230083 0.9837429185 + 10 H -1.2170295320 0.9045587270 0.9837254036 + 11 H -1.0511380161 -0.7498005600 1.5171154982 + 12 H -1.2319681452 0.0230669249 -1.4192073782 + 13 H -2.4486907546 -0.7810139287 -0.4414990882 + 14 H -0.9301919106 -1.5958915123 -0.7975501668 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461609328 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 44.998 45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 31 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.921471 0.033979 0.045003 0.066485 0.077904 0.077908 + 0.082536 0.082568 0.083940 0.084411 0.106972 0.107010 + 0.134513 0.138981 0.159862 0.160000 0.190352 0.259380 + 0.278547 0.283548 0.284536 0.349611 0.349890 0.351296 + 0.352708 0.352713 0.352782 0.353004 0.354374 0.358317 + 1.103685 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000001 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00249320 + Step Taken. Stepsize is 0.258424 + + Maximum Tolerance Cnvgd? + Gradient 0.007034 0.000300 NO + Displacement 0.164176 0.001200 NO + Energy change -0.002439 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.213358 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3790245891 0.6434552107 -0.5650785062 + 2 C 0.7731074389 0.0597561678 0.7272798157 + 3 C -0.7731012665 -0.0597255325 0.7272812635 + 4 C -1.3790188574 -0.6434501925 -0.5650652814 + 5 H 2.4500837525 0.7804300781 -0.4480185455 + 6 H 0.9369441810 1.6106460003 -0.7851973004 + 7 H 1.2147318401 -0.0086860462 -1.4163845777 + 8 H 1.0467412961 0.7142425954 1.5541626934 + 9 H 1.2224155342 -0.9087739450 0.9329956412 + 10 H -1.2224092917 0.9088086578 0.9329780438 + 11 H -1.0467348418 -0.7141955695 1.5541772077 + 12 H -1.2147263986 0.0086741895 -1.4163843355 + 13 H -2.4500779809 -0.7804227395 -0.4480022405 + 14 H -0.9369385244 -1.6106453452 -0.7851650545 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.26914600 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542086 + C ( 3) 2.606972 1.550818 + C ( 4) 3.043506 2.606972 1.542086 + H ( 5) 1.086109 2.170932 3.532154 4.086950 + H ( 6) 1.085977 2.172484 2.828779 3.239304 1.758562 + H ( 7) 1.084897 2.189752 2.923934 2.802715 1.756853 1.760057 + H ( 8) 2.146301 1.089478 2.143499 3.495536 2.445911 2.507628 + H ( 9) 2.162907 1.087312 2.178368 3.013643 2.503553 3.062868 + H ( 10) 3.013643 2.178368 1.087312 2.162907 3.925664 2.847369 + H ( 11) 3.495536 2.143499 1.089478 2.146301 4.297724 3.848707 + H ( 12) 2.802715 2.923934 2.189752 1.084897 3.868355 2.755793 + H ( 13) 4.086950 3.532154 2.170932 1.086109 5.142747 4.159667 + H ( 14) 3.239304 2.828779 2.172484 1.085977 4.159667 3.726681 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061862 + H ( 9) 2.515910 1.746680 + H ( 10) 3.507272 2.360672 3.046436 + H ( 11) 3.799502 2.534379 2.360672 1.746680 + H ( 12) 2.429520 3.799502 3.507272 2.515910 3.061862 + H ( 13) 3.868355 4.297724 3.925664 2.503553 2.445911 1.756853 + H ( 14) 2.755793 3.848707 2.847369 3.062868 2.507628 1.760057 + H ( 13) + H ( 14) 1.758562 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000121 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3377287343 1.82e-01 + 2 -155.4385837460 1.09e-02 + 3 -155.4617725142 2.83e-03 + 4 -155.4632592862 3.49e-04 + 5 -155.4632807868 1.84e-05 + 6 -155.4632808598 2.43e-06 + 7 -155.4632808609 4.15e-07 + 8 -155.4632808610 6.35e-08 + 9 -155.4632808610 7.91e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.57s wall 0.00s + SCF energy in the final basis set = -155.4632808610 + Total energy in the final basis set = -155.4632808610 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0387 -11.0384 -11.0310 -11.0309 -1.0263 -0.9375 -0.8434 -0.7430 + -0.6014 -0.5840 -0.5449 -0.5035 -0.4999 -0.4776 -0.4273 -0.4229 + -0.4183 + -- Virtual -- + 0.6170 0.6203 0.6260 0.6819 0.6845 0.7264 0.7349 0.7472 + 0.7828 0.7889 0.8006 0.8075 0.8417 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179184 + 2 C -0.095258 + 3 C -0.095258 + 4 C -0.179184 + 5 H 0.057390 + 6 H 0.055834 + 7 H 0.057966 + 8 H 0.051818 + 9 H 0.051433 + 10 H 0.051433 + 11 H 0.051818 + 12 H 0.057966 + 13 H 0.057390 + 14 H 0.055834 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0520 + Tot 0.0520 + Quadrupole Moments (Debye-Ang) + XX -26.9220 XY -0.1645 YY -26.5843 + XZ 0.0000 YZ -0.0000 ZZ -26.9671 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7377 XYZ 0.4367 + YYZ -1.0204 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.8317 + Hexadecapole Moments (Debye-Ang^3) + XXXX -261.1588 XXXY -39.6741 XXYY -59.6551 + XYYY -42.5951 YYYY -85.5172 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -67.4867 XYZZ -14.2095 YYZZ -35.1235 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -127.1083 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008082 -0.0002913 0.0002913 -0.0008082 0.0001252 -0.0003475 + 2 -0.0015767 -0.0065341 0.0065341 0.0015767 0.0001760 -0.0001248 + 3 -0.0007293 -0.0010493 -0.0010494 -0.0007293 -0.0002676 0.0008861 + 7 8 9 10 11 12 + 1 0.0001774 -0.0011601 0.0012687 -0.0012687 0.0011601 -0.0001774 + 2 0.0004608 0.0019733 0.0019173 -0.0019173 -0.0019733 -0.0004608 + 3 -0.0004059 -0.0004303 0.0019963 0.0019963 -0.0004303 -0.0004059 + 13 14 + 1 -0.0001252 0.0003475 + 2 -0.0001760 0.0001249 + 3 -0.0002676 0.0008861 + Max gradient component = 6.534E-03 + RMS gradient = 1.742E-03 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3790245891 0.6434552107 -0.5650785062 + 2 C 0.7731074389 0.0597561678 0.7272798157 + 3 C -0.7731012665 -0.0597255325 0.7272812635 + 4 C -1.3790188574 -0.6434501925 -0.5650652814 + 5 H 2.4500837525 0.7804300781 -0.4480185455 + 6 H 0.9369441810 1.6106460003 -0.7851973004 + 7 H 1.2147318401 -0.0086860462 -1.4163845777 + 8 H 1.0467412961 0.7142425954 1.5541626934 + 9 H 1.2224155342 -0.9087739450 0.9329956412 + 10 H -1.2224092917 0.9088086578 0.9329780438 + 11 H -1.0467348418 -0.7141955695 1.5541772077 + 12 H -1.2147263986 0.0086741895 -1.4163843355 + 13 H -2.4500779809 -0.7804227395 -0.4480022405 + 14 H -0.9369385244 -1.6106453452 -0.7851650545 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463280861 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 44.999 45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 29 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.883301 0.020438 0.045031 0.077908 0.077979 0.082568 + 0.082692 0.083940 0.084611 0.106917 0.107010 0.144686 + 0.160000 0.161974 0.203184 0.261731 0.279312 0.283548 + 0.285433 0.350052 0.350420 0.352474 0.352708 0.352768 + 0.352782 0.353524 0.354374 0.358782 1.169985 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001521 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00085854 + Step Taken. Stepsize is 0.187456 + + Maximum Tolerance Cnvgd? + Gradient 0.006156 0.000300 NO + Displacement 0.112987 0.001200 NO + Energy change -0.001672 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.172085 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3668236932 0.6529954239 -0.5625363182 + 2 C 0.7716581315 0.0649129402 0.7318554510 + 3 C -0.7716519576 -0.0648822142 0.7318570005 + 4 C -1.3668179606 -0.6529903554 -0.5625229085 + 5 H 2.4403385254 0.7751543671 -0.4543954009 + 6 H 0.9362999031 1.6260999719 -0.7808486111 + 7 H 1.1850114974 0.0024069942 -1.4116561894 + 8 H 1.0563415799 0.6893649272 1.5769007964 + 9 H 1.2141891533 -0.9154308462 0.9004394578 + 10 H -1.2141829219 0.9154649137 0.9004217257 + 11 H -1.0563351178 -0.6893174505 1.5769148208 + 12 H -1.1850060542 -0.0024187571 -1.4116557376 + 13 H -2.4403327560 -0.7751471548 -0.4543792037 + 14 H -0.9362942451 -1.6260992306 -0.7808160591 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.44005286 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541270 + C ( 3) 2.600746 1.548758 + C ( 4) 3.029587 2.600746 1.541270 + H ( 5) 1.085841 2.167055 3.525584 4.067644 + H ( 6) 1.086252 2.180065 2.839859 3.247502 1.758639 + H ( 7) 1.085046 2.183898 2.903052 2.768105 1.757650 1.759589 + H ( 8) 2.162155 1.088617 2.150476 3.500108 2.459466 2.539855 + H ( 9) 2.150246 1.088728 2.166891 2.978377 2.489397 3.059956 + H ( 10) 2.978377 2.166891 1.088728 2.150246 3.900095 2.820682 + H ( 11) 3.500108 2.150476 1.088617 2.162155 4.300887 3.858860 + H ( 12) 2.768105 2.903052 2.183898 1.085046 3.829372 2.747714 + H ( 13) 4.067644 3.525584 2.167055 1.085841 5.120975 4.156226 + H ( 14) 3.247502 2.839859 2.180065 1.086252 4.156226 3.752787 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.069192 + H ( 9) 2.487783 1.748681 + H ( 10) 3.454781 2.379922 3.041245 + H ( 11) 3.799168 2.522730 2.379922 1.748681 + H ( 12) 2.370022 3.799168 3.454781 2.487783 3.069192 + H ( 13) 3.829372 4.300887 3.900095 2.489397 2.459466 1.757650 + H ( 14) 2.747714 3.858860 2.820682 3.059956 2.539855 1.759589 + H ( 13) + H ( 14) 1.758639 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000120 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3419595569 1.82e-01 + 2 -155.4390594456 1.09e-02 + 3 -155.4622418500 2.83e-03 + 4 -155.4637254419 3.48e-04 + 5 -155.4637467308 1.82e-05 + 6 -155.4637468029 2.26e-06 + 7 -155.4637468038 4.07e-07 + 8 -155.4637468038 6.31e-08 + 9 -155.4637468038 7.82e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4637468038 + Total energy in the final basis set = -155.4637468038 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0382 -11.0311 -11.0310 -1.0271 -0.9372 -0.8436 -0.7429 + -0.6004 -0.5858 -0.5448 -0.5031 -0.5011 -0.4767 -0.4258 -0.4249 + -0.4186 + -- Virtual -- + 0.6141 0.6234 0.6309 0.6800 0.6828 0.7258 0.7350 0.7502 + 0.7832 0.7898 0.8043 0.8062 0.8366 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179230 + 2 C -0.095054 + 3 C -0.095054 + 4 C -0.179230 + 5 H 0.057455 + 6 H 0.055558 + 7 H 0.058472 + 8 H 0.052353 + 9 H 0.050445 + 10 H 0.050445 + 11 H 0.052353 + 12 H 0.058472 + 13 H 0.057455 + 14 H 0.055558 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0386 + Tot 0.0386 + Quadrupole Moments (Debye-Ang) + XX -26.9434 XY -0.1634 YY -26.6171 + XZ 0.0000 YZ -0.0000 ZZ -26.9380 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8137 XYZ 0.4796 + YYZ -1.1560 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.8959 + Hexadecapole Moments (Debye-Ang^3) + XXXX -258.0794 XXXY -39.9631 XXYY -59.3879 + XYYY -42.8288 YYYY -86.3870 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.9955 XYZZ -14.1143 YYZZ -35.4256 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.9661 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000331 -0.0005812 0.0005812 0.0000331 -0.0001850 -0.0000518 + 2 -0.0032377 0.0028561 -0.0028561 0.0032377 -0.0000593 0.0000723 + 3 -0.0012602 0.0006895 0.0006896 -0.0012602 0.0002349 0.0001378 + 7 8 9 10 11 12 + 1 -0.0004084 -0.0010263 0.0006453 -0.0006453 0.0010263 0.0004084 + 2 0.0001273 0.0001446 0.0003367 -0.0003367 -0.0001446 -0.0001273 + 3 -0.0005758 0.0004698 0.0003040 0.0003040 0.0004698 -0.0005758 + 13 14 + 1 0.0001850 0.0000518 + 2 0.0000593 -0.0000723 + 3 0.0002349 0.0001378 + Max gradient component = 3.238E-03 + RMS gradient = 1.060E-03 + Gradient time: CPU 1.34 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3668236932 0.6529954239 -0.5625363182 + 2 C 0.7716581315 0.0649129402 0.7318554510 + 3 C -0.7716519576 -0.0648822142 0.7318570005 + 4 C -1.3668179606 -0.6529903554 -0.5625229085 + 5 H 2.4403385254 0.7751543671 -0.4543954009 + 6 H 0.9362999031 1.6260999719 -0.7808486111 + 7 H 1.1850114974 0.0024069942 -1.4116561894 + 8 H 1.0563415799 0.6893649272 1.5769007964 + 9 H 1.2141891533 -0.9154308462 0.9004394578 + 10 H -1.2141829219 0.9154649137 0.9004217257 + 11 H -1.0563351178 -0.6893174505 1.5769148208 + 12 H -1.1850060542 -0.0024187571 -1.4116557376 + 13 H -2.4403327560 -0.7751471548 -0.4543792037 + 14 H -0.9362942451 -1.6260992306 -0.7808160591 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463746804 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 31 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.860672 0.018633 0.045342 0.077908 0.078204 0.082568 + 0.082661 0.083940 0.084338 0.107010 0.107994 0.144247 + 0.160000 0.160009 0.163116 0.205297 0.220059 0.256465 + 0.283345 0.283548 0.285219 0.349611 0.350199 0.352081 + 0.352708 0.352782 0.352827 0.354250 0.354374 0.357434 + 1.204806 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000578 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00009382 + Step Taken. Stepsize is 0.039541 + + Maximum Tolerance Cnvgd? + Gradient 0.003989 0.000300 NO + Displacement 0.026699 0.001200 NO + Energy change -0.000466 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.058825 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3735880102 0.6579498553 -0.5607655836 + 2 C 0.7728511842 0.0680546124 0.7307285165 + 3 C -0.7728450107 -0.0680239087 0.7307301287 + 4 C -1.3735822770 -0.6579447516 -0.5607520734 + 5 H 2.4472915238 0.7784805091 -0.4503521074 + 6 H 0.9451218399 1.6314590536 -0.7806795770 + 7 H 1.1953553435 0.0069121077 -1.4095760610 + 8 H 1.0611692517 0.6880238746 1.5775200358 + 9 H 1.2138354330 -0.9140693534 0.8928837445 + 10 H -1.2138292042 0.9141032711 0.8928660393 + 11 H -1.0611627894 -0.6879763856 1.5775340352 + 12 H -1.1953498997 -0.0069238294 -1.4095755163 + 13 H -2.4472857530 -0.7784732167 -0.4503358420 + 14 H -0.9451161818 -1.6314583089 -0.7806469158 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.27288447 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541693 + C ( 3) 2.608098 1.551675 + C ( 4) 3.046067 2.608098 1.541693 + H ( 5) 1.086075 2.168734 3.532818 4.083452 + H ( 6) 1.086124 2.181345 2.850265 3.265904 1.758750 + H ( 7) 1.084480 2.182465 2.908666 2.786033 1.755783 1.759909 + H ( 8) 2.161198 1.088368 2.156912 3.508825 2.458004 2.542566 + H ( 9) 2.147059 1.088728 2.165407 2.978823 2.488056 3.058224 + H ( 10) 2.978823 2.165407 1.088728 2.147059 3.902106 2.824256 + H ( 11) 3.508825 2.156912 1.088368 2.161198 4.309532 3.868608 + H ( 12) 2.786033 2.908666 2.182465 1.084480 3.847831 2.767928 + H ( 13) 4.083452 3.532818 2.168734 1.086075 5.136243 4.174366 + H ( 14) 3.265904 2.850265 2.181345 1.086124 4.174366 3.770892 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066702 + H ( 9) 2.479893 1.748924 + H ( 10) 3.453752 2.386521 3.039041 + H ( 11) 3.807568 2.529362 2.386521 1.748924 + H ( 12) 2.390745 3.807568 3.453752 2.479893 3.066702 + H ( 13) 3.847831 4.309532 3.902106 2.488056 2.458004 1.755783 + H ( 14) 2.767928 3.868608 2.824256 3.058224 2.542566 1.759909 + H ( 13) + H ( 14) 1.758750 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000118 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3376030089 1.82e-01 + 2 -155.4390628930 1.09e-02 + 3 -155.4622746773 2.83e-03 + 4 -155.4637614324 3.47e-04 + 5 -155.4637827118 1.83e-05 + 6 -155.4637827846 2.34e-06 + 7 -155.4637827856 4.11e-07 + 8 -155.4637827856 6.26e-08 + 9 -155.4637827856 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4637827856 + Total energy in the final basis set = -155.4637827856 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0387 -11.0384 -11.0312 -11.0312 -1.0264 -0.9377 -0.8433 -0.7432 + -0.6002 -0.5854 -0.5450 -0.5035 -0.5003 -0.4767 -0.4258 -0.4250 + -0.4186 + -- Virtual -- + 0.6118 0.6224 0.6320 0.6808 0.6834 0.7248 0.7355 0.7509 + 0.7835 0.7886 0.8041 0.8061 0.8353 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179365 + 2 C -0.095046 + 3 C -0.095046 + 4 C -0.179365 + 5 H 0.057585 + 6 H 0.055604 + 7 H 0.058478 + 8 H 0.052525 + 9 H 0.050219 + 10 H 0.050219 + 11 H 0.052525 + 12 H 0.058478 + 13 H 0.057585 + 14 H 0.055604 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -26.9150 XY -0.1494 YY -26.6203 + XZ 0.0000 YZ -0.0000 ZZ -26.9463 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8274 XYZ 0.4987 + YYZ -1.1792 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9077 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.8668 XXXY -40.5065 XXYY -59.8110 + XYYY -43.4028 YYYY -86.9384 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -67.2146 XYZZ -14.2803 YYZZ -35.4738 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.5744 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006456 0.0002326 -0.0002325 -0.0006456 0.0000965 0.0000397 + 2 -0.0031753 0.0053885 -0.0053885 0.0031752 -0.0000736 -0.0000076 + 3 -0.0013204 0.0014050 0.0014051 -0.0013205 -0.0002278 0.0002360 + 7 8 9 10 11 12 + 1 0.0000133 -0.0001739 0.0002359 -0.0002359 0.0001739 -0.0000133 + 2 0.0002494 0.0000385 0.0002393 -0.0002393 -0.0000385 -0.0002494 + 3 0.0000716 0.0000554 -0.0002197 -0.0002197 0.0000554 0.0000716 + 13 14 + 1 -0.0000965 -0.0000397 + 2 0.0000736 0.0000076 + 3 -0.0002278 0.0002360 + Max gradient component = 5.389E-03 + RMS gradient = 1.442E-03 + Gradient time: CPU 1.27 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3735880102 0.6579498553 -0.5607655836 + 2 C 0.7728511842 0.0680546124 0.7307285165 + 3 C -0.7728450107 -0.0680239087 0.7307301287 + 4 C -1.3735822770 -0.6579447516 -0.5607520734 + 5 H 2.4472915238 0.7784805091 -0.4503521074 + 6 H 0.9451218399 1.6314590536 -0.7806795770 + 7 H 1.1953553435 0.0069121077 -1.4095760610 + 8 H 1.0611692517 0.6880238746 1.5775200358 + 9 H 1.2138354330 -0.9140693534 0.8928837445 + 10 H -1.2138292042 0.9141032711 0.8928660393 + 11 H -1.0611627894 -0.6879763856 1.5775340352 + 12 H -1.1953498997 -0.0069238294 -1.4095755163 + 13 H -2.4472857530 -0.7784732167 -0.4503358420 + 14 H -0.9451161818 -1.6314583089 -0.7806469158 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463782786 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019084 0.042511 0.078224 0.082174 0.083718 0.108557 + 0.140323 0.160150 0.164092 0.197963 0.249238 0.283958 + 0.341943 0.350588 0.351606 0.352809 0.354184 0.416947 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001514 + Step Taken. Stepsize is 0.011166 + + Maximum Tolerance Cnvgd? + Gradient 0.001251 0.000300 NO + Displacement 0.008659 0.001200 NO + Energy change -0.000036 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.019837 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3709242754 0.6572394011 -0.5610196110 + 2 C 0.7720480893 0.0675652090 0.7311789602 + 3 C -0.7720419156 -0.0675344964 0.7311805625 + 4 C -1.3709185423 -0.6572343024 -0.5610061157 + 5 H 2.4444811321 0.7785845072 -0.4504321924 + 6 H 0.9418224677 1.6301275300 -0.7827271772 + 7 H 1.1929579229 0.0042760738 -1.4086308311 + 8 H 1.0619648770 0.6878635368 1.5771574429 + 9 H 1.2117706015 -0.9151242246 0.8942324408 + 10 H -1.2117643723 0.9151581690 0.8942147140 + 11 H -1.0619584148 -0.6878160551 1.5771714394 + 12 H -1.1929524788 -0.0042877767 -1.4086303395 + 13 H -2.4444753613 -0.7785772164 -0.4504159259 + 14 H -0.9418168103 -1.6301268259 -0.7826945436 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.34104538 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541475 + C ( 3) 2.605261 1.549989 + C ( 4) 3.040648 2.605261 1.541475 + H ( 5) 1.086038 2.167668 3.529610 4.078122 + H ( 6) 1.086183 2.182278 2.848035 3.260361 1.758843 + H ( 7) 1.084656 2.181732 2.906058 2.780203 1.756135 1.760175 + H ( 8) 2.160601 1.088348 2.156359 3.507129 2.455749 2.543885 + H ( 9) 2.148352 1.088862 2.163448 2.975653 2.489246 3.059963 + H ( 10) 2.975653 2.163448 1.088862 2.148352 3.898058 2.821569 + H ( 11) 3.507129 2.156359 1.088348 2.160601 4.307740 3.867444 + H ( 12) 2.780203 2.906058 2.181732 1.084656 3.842129 2.760495 + H ( 13) 4.078122 3.529610 2.167668 1.086038 5.130950 4.168849 + H ( 14) 3.260361 2.848035 2.182278 1.086183 4.168849 3.765283 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065841 + H ( 9) 2.479683 1.748828 + H ( 10) 3.451883 2.384936 3.037014 + H ( 11) 3.805083 2.530523 2.384936 1.748828 + H ( 12) 2.385926 3.805083 3.451883 2.479683 3.065841 + H ( 13) 3.842129 4.307740 3.898058 2.489246 2.455749 1.756135 + H ( 14) 2.760495 3.867444 2.821569 3.059963 2.543885 1.760175 + H ( 13) + H ( 14) 1.758843 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000118 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3400935768 1.82e-01 + 2 -155.4390806729 1.09e-02 + 3 -155.4622850477 2.83e-03 + 4 -155.4637703850 3.48e-04 + 5 -155.4637917189 1.83e-05 + 6 -155.4637917912 2.31e-06 + 7 -155.4637917922 4.06e-07 + 8 -155.4637917922 6.17e-08 + 9 -155.4637917922 7.70e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.07s wall 0.00s + SCF energy in the final basis set = -155.4637917922 + Total energy in the final basis set = -155.4637917922 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0267 -0.9376 -0.8434 -0.7431 + -0.6003 -0.5858 -0.5449 -0.5034 -0.5003 -0.4769 -0.4258 -0.4248 + -0.4187 + -- Virtual -- + 0.6121 0.6223 0.6327 0.6812 0.6829 0.7247 0.7353 0.7512 + 0.7834 0.7889 0.8043 0.8063 0.8357 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179284 + 2 C -0.095073 + 3 C -0.095073 + 4 C -0.179284 + 5 H 0.057544 + 6 H 0.055638 + 7 H 0.058448 + 8 H 0.052498 + 9 H 0.050229 + 10 H 0.050229 + 11 H 0.052498 + 12 H 0.058448 + 13 H 0.057544 + 14 H 0.055638 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0360 + Tot 0.0360 + Quadrupole Moments (Debye-Ang) + XX -26.9245 XY -0.1489 YY -26.6145 + XZ 0.0000 YZ -0.0000 ZZ -26.9488 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8205 XYZ 0.4992 + YYZ -1.1846 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9105 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.1787 XXXY -40.3603 XXYY -59.6649 + XYYY -43.2604 YYYY -86.8493 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -67.1064 XYZZ -14.2347 YYZZ -35.4566 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.6725 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002385 -0.0005519 0.0005519 -0.0002385 0.0000411 0.0001065 + 2 -0.0027490 0.0052744 -0.0052744 0.0027490 -0.0001271 0.0000786 + 3 -0.0011314 0.0010945 0.0010946 -0.0011315 -0.0000565 0.0000673 + 7 8 9 10 11 12 + 1 -0.0001154 -0.0000889 0.0000346 -0.0000346 0.0000889 0.0001154 + 2 0.0000525 0.0000574 0.0000343 -0.0000343 -0.0000574 -0.0000525 + 3 0.0000134 -0.0000125 0.0000252 0.0000252 -0.0000125 0.0000134 + 13 14 + 1 -0.0000411 -0.0001065 + 2 0.0001271 -0.0000786 + 3 -0.0000565 0.0000673 + Max gradient component = 5.274E-03 + RMS gradient = 1.350E-03 + Gradient time: CPU 1.44 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3709242754 0.6572394011 -0.5610196110 + 2 C 0.7720480893 0.0675652090 0.7311789602 + 3 C -0.7720419156 -0.0675344964 0.7311805625 + 4 C -1.3709185423 -0.6572343024 -0.5610061157 + 5 H 2.4444811321 0.7785845072 -0.4504321924 + 6 H 0.9418224677 1.6301275300 -0.7827271772 + 7 H 1.1929579229 0.0042760738 -1.4086308311 + 8 H 1.0619648770 0.6878635368 1.5771574429 + 9 H 1.2117706015 -0.9151242246 0.8942324408 + 10 H -1.2117643723 0.9151581690 0.8942147140 + 11 H -1.0619584148 -0.6878160551 1.5771714394 + 12 H -1.1929524788 -0.0042877767 -1.4086303395 + 13 H -2.4444753613 -0.7785772164 -0.4504159259 + 14 H -0.9418168103 -1.6301268259 -0.7826945436 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463791792 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019075 0.026782 0.078226 0.082629 0.084148 0.108622 + 0.142450 0.160247 0.163900 0.212628 0.255658 0.284154 + 0.346852 0.350779 0.351737 0.352842 0.355437 0.465705 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000517 + Step Taken. Stepsize is 0.013516 + + Maximum Tolerance Cnvgd? + Gradient 0.000217 0.000300 YES + Displacement 0.009813 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015028 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3703328787 0.6563333968 -0.5611751408 + 2 C 0.7720232529 0.0670069871 0.7314231495 + 3 C -0.7720170791 -0.0669762697 0.7314247407 + 4 C -1.3703271456 -0.6563283012 -0.5611616638 + 5 H 2.4434822514 0.7800870229 -0.4497202658 + 6 H 0.9393724956 1.6279601231 -0.7847533701 + 7 H 1.1944427629 0.0017165362 -1.4080370748 + 8 H 1.0627367967 0.6876617855 1.5768446724 + 9 H 1.2112894414 -0.9158463660 0.8951771179 + 10 H -1.2112832118 0.9158803292 0.8951593766 + 11 H -1.0627303347 -0.6876143099 1.5768586652 + 12 H -1.1944373186 -0.0017282274 -1.4080366334 + 13 H -2.4434764804 -0.7800797179 -0.4497039698 + 14 H -0.9393668389 -1.6279594592 -0.7847207802 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.35510915 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541457 + C ( 3) 2.604545 1.549843 + C ( 4) 3.038799 2.604545 1.541457 + H ( 5) 1.085996 2.167339 3.528747 4.076868 + H ( 6) 1.086173 2.182515 2.846131 3.256176 1.758830 + H ( 7) 1.084728 2.181740 2.906713 2.779976 1.756226 1.760174 + H ( 8) 2.160261 1.088331 2.156510 3.506734 2.453969 2.544902 + H ( 9) 2.148955 1.088931 2.163539 2.975402 2.490630 3.060565 + H ( 10) 2.975402 2.163539 1.088931 2.148955 3.896723 2.820370 + H ( 11) 3.506734 2.156510 1.088331 2.160261 4.307516 3.866201 + H ( 12) 2.779976 2.906713 2.181740 1.084728 3.842403 2.756358 + H ( 13) 4.076868 3.528747 2.167339 1.085996 5.129960 4.165883 + H ( 14) 3.256176 2.846131 2.182515 1.086173 4.165883 3.759079 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065516 + H ( 9) 2.479315 1.748707 + H ( 10) 3.453683 2.384941 3.037117 + H ( 11) 3.805208 2.531599 2.384941 1.748707 + H ( 12) 2.388883 3.805208 3.453683 2.479315 3.065516 + H ( 13) 3.842403 4.307516 3.896723 2.490630 2.453969 1.756226 + H ( 14) 2.756358 3.866201 2.820370 3.060565 2.544902 1.760174 + H ( 13) + H ( 14) 1.758830 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000119 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3402322141 1.82e-01 + 2 -155.4390870212 1.09e-02 + 3 -155.4622896037 2.83e-03 + 4 -155.4637747852 3.48e-04 + 5 -155.4637961394 1.83e-05 + 6 -155.4637962116 2.31e-06 + 7 -155.4637962126 4.05e-07 + 8 -155.4637962126 6.14e-08 + 9 -155.4637962126 7.68e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 1.00s + SCF energy in the final basis set = -155.4637962126 + Total energy in the final basis set = -155.4637962126 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0268 -0.9375 -0.8434 -0.7431 + -0.6004 -0.5858 -0.5448 -0.5034 -0.5003 -0.4770 -0.4259 -0.4248 + -0.4187 + -- Virtual -- + 0.6123 0.6223 0.6327 0.6813 0.6828 0.7246 0.7352 0.7512 + 0.7834 0.7889 0.8041 0.8064 0.8359 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179270 + 2 C -0.095063 + 3 C -0.095063 + 4 C -0.179270 + 5 H 0.057529 + 6 H 0.055659 + 7 H 0.058423 + 8 H 0.052478 + 9 H 0.050243 + 10 H 0.050243 + 11 H 0.052478 + 12 H 0.058423 + 13 H 0.057529 + 14 H 0.055659 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0361 + Tot 0.0361 + Quadrupole Moments (Debye-Ang) + XX -26.9260 XY -0.1488 YY -26.6127 + XZ 0.0000 YZ -0.0000 ZZ -26.9499 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8152 XYZ 0.5007 + YYZ -1.1881 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9139 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.0659 XXXY -40.2528 XXYY -59.6107 + XYYY -43.1769 YYYY -86.7570 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -67.0856 XYZZ -14.2092 YYZZ -35.4358 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.7344 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001360 -0.0005728 0.0005728 -0.0001360 -0.0000067 0.0001209 + 2 -0.0025795 0.0051175 -0.0051175 0.0025794 -0.0001390 0.0000736 + 3 -0.0010718 0.0010145 0.0010146 -0.0010718 0.0000032 0.0000091 + 7 8 9 10 11 12 + 1 -0.0001291 -0.0000405 0.0000432 -0.0000432 0.0000405 0.0001291 + 2 0.0000051 0.0000532 -0.0000275 0.0000275 -0.0000532 -0.0000051 + 3 -0.0000281 -0.0000564 0.0001295 0.0001295 -0.0000564 -0.0000281 + 13 14 + 1 0.0000067 -0.0001209 + 2 0.0001390 -0.0000736 + 3 0.0000032 0.0000091 + Max gradient component = 5.117E-03 + RMS gradient = 1.299E-03 + Gradient time: CPU 1.25 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3703328787 0.6563333968 -0.5611751408 + 2 C 0.7720232529 0.0670069871 0.7314231495 + 3 C -0.7720170791 -0.0669762697 0.7314247407 + 4 C -1.3703271456 -0.6563283012 -0.5611616638 + 5 H 2.4434822514 0.7800870229 -0.4497202658 + 6 H 0.9393724956 1.6279601231 -0.7847533701 + 7 H 1.1944427629 0.0017165362 -1.4080370748 + 8 H 1.0627367967 0.6876617855 1.5768446724 + 9 H 1.2112894414 -0.9158463660 0.8951771179 + 10 H -1.2112832118 0.9158803292 0.8951593766 + 11 H -1.0627303347 -0.6876143099 1.5768586652 + 12 H -1.1944373186 -0.0017282274 -1.4080366334 + 13 H -2.4434764804 -0.7800797179 -0.4497039698 + 14 H -0.9393668389 -1.6279594592 -0.7847207802 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463796213 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.005289 0.021074 0.078703 0.082892 0.084228 0.109753 + 0.141993 0.160396 0.166662 0.225278 0.259275 0.284095 + 0.346968 0.350780 0.352237 0.354186 0.356364 0.552015 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001810 + Step Taken. Stepsize is 0.057436 + + Maximum Tolerance Cnvgd? + Gradient 0.000285 0.000300 YES + Displacement 0.037371 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.059621 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3695906257 0.6530278161 -0.5614495815 + 2 C 0.7719449760 0.0650223286 0.7320745276 + 3 C -0.7719388020 -0.0649915983 0.7320760794 + 4 C -1.3695848927 -0.6530227260 -0.5614361702 + 5 H 2.4410790252 0.7875028898 -0.4465918011 + 6 H 0.9303401256 1.6192520618 -0.7921206770 + 7 H 1.2029961011 -0.0079854872 -1.4053366635 + 8 H 1.0650269350 0.6857049625 1.5766760384 + 9 H 1.2089284787 -0.9187621558 0.8965074558 + 10 H -1.2089222486 0.9187961454 0.8964896559 + 11 H -1.0650204730 -0.6856574902 1.5766899931 + 12 H -1.2029906559 0.0079738495 -1.4053364115 + 13 H -2.4410732530 -0.7874955228 -0.4465753590 + 14 H -0.9303344714 -1.6192515439 -0.7920882628 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.38942863 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541472 + C ( 3) 2.602865 1.549348 + C ( 4) 3.034609 2.602865 1.541472 + H ( 5) 1.085985 2.167312 3.526966 4.075471 + H ( 6) 1.086158 2.182634 2.838592 3.241312 1.758843 + H ( 7) 1.084822 2.181665 2.910696 2.783238 1.756372 1.760192 + H ( 8) 2.159956 1.088345 2.156696 3.505859 2.448978 2.549676 + H ( 9) 2.149878 1.088956 2.163284 2.974046 2.496688 3.061142 + H ( 10) 2.974046 2.163284 1.088956 2.149878 3.891480 2.813981 + H ( 11) 3.505859 2.156696 1.088345 2.159956 4.307738 3.860743 + H ( 12) 2.783238 2.910696 2.181665 1.084822 3.847870 2.742873 + H ( 13) 4.075471 3.526966 2.167312 1.085985 5.129915 4.156713 + H ( 14) 3.241312 2.838592 2.182634 1.086158 4.156713 3.734972 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064742 + H ( 9) 2.475487 1.748614 + H ( 10) 3.460445 2.384917 3.036877 + H ( 11) 3.807312 2.533325 2.384917 1.748614 + H ( 12) 2.406040 3.807312 3.460445 2.475487 3.064742 + H ( 13) 3.847870 4.307738 3.891480 2.496688 2.448978 1.756372 + H ( 14) 2.742873 3.860743 2.813981 3.061142 2.549676 1.760192 + H ( 13) + H ( 14) 1.758843 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000120 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3406775855 1.82e-01 + 2 -155.4391044195 1.09e-02 + 3 -155.4623017532 2.83e-03 + 4 -155.4637864915 3.48e-04 + 5 -155.4638078879 1.82e-05 + 6 -155.4638079598 2.29e-06 + 7 -155.4638079608 4.02e-07 + 8 -155.4638079608 6.09e-08 + 9 -155.4638079608 7.64e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.07s wall 0.00s + SCF energy in the final basis set = -155.4638079608 + Total energy in the final basis set = -155.4638079608 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0269 -0.9374 -0.8434 -0.7431 + -0.6005 -0.5858 -0.5446 -0.5034 -0.5002 -0.4772 -0.4259 -0.4247 + -0.4187 + -- Virtual -- + 0.6124 0.6222 0.6326 0.6814 0.6830 0.7244 0.7351 0.7512 + 0.7832 0.7890 0.8034 0.8067 0.8367 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179222 + 2 C -0.095054 + 3 C -0.095054 + 4 C -0.179222 + 5 H 0.057494 + 6 H 0.055691 + 7 H 0.058363 + 8 H 0.052442 + 9 H 0.050284 + 10 H 0.050284 + 11 H 0.052442 + 12 H 0.058363 + 13 H 0.057494 + 14 H 0.055691 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0362 + Tot 0.0362 + Quadrupole Moments (Debye-Ang) + XX -26.9291 XY -0.1479 YY -26.6093 + XZ 0.0000 YZ -0.0000 ZZ -26.9528 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8092 XYZ 0.5113 + YYZ -1.2022 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9188 + Hexadecapole Moments (Debye-Ang^3) + XXXX -258.9489 XXXY -39.8726 XXYY -59.4625 + XYYY -42.9216 YYYY -86.4390 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -67.0496 XYZZ -14.1275 YYZZ -35.3573 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.8782 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000237 -0.0007687 0.0007687 0.0000237 -0.0000299 0.0000875 + 2 -0.0023853 0.0048075 -0.0048075 0.0023853 -0.0001044 0.0000453 + 3 -0.0010095 0.0009005 0.0009006 -0.0010095 0.0000740 -0.0000628 + 7 8 9 10 11 12 + 1 -0.0000797 0.0000612 -0.0000162 0.0000162 -0.0000612 0.0000797 + 2 -0.0000704 0.0000618 -0.0000849 0.0000849 -0.0000618 0.0000704 + 3 -0.0000516 -0.0000878 0.0002372 0.0002372 -0.0000878 -0.0000516 + 13 14 + 1 0.0000299 -0.0000875 + 2 0.0001044 -0.0000453 + 3 0.0000740 -0.0000628 + Max gradient component = 4.808E-03 + RMS gradient = 1.222E-03 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3695906257 0.6530278161 -0.5614495815 + 2 C 0.7719449760 0.0650223286 0.7320745276 + 3 C -0.7719388020 -0.0649915983 0.7320760794 + 4 C -1.3695848927 -0.6530227260 -0.5614361702 + 5 H 2.4410790252 0.7875028898 -0.4465918011 + 6 H 0.9303401256 1.6192520618 -0.7921206770 + 7 H 1.2029961011 -0.0079854872 -1.4053366635 + 8 H 1.0650269350 0.6857049625 1.5766760384 + 9 H 1.2089284787 -0.9187621558 0.8965074558 + 10 H -1.2089222486 0.9187961454 0.8964896559 + 11 H -1.0650204730 -0.6856574902 1.5766899931 + 12 H -1.2029906559 0.0079738495 -1.4053364115 + 13 H -2.4410732530 -0.7874955228 -0.4465753590 + 14 H -0.9303344714 -1.6192515439 -0.7920882628 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463807961 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003556 0.021779 0.078732 0.082899 0.084195 0.109820 + 0.142164 0.160398 0.166653 0.222697 0.259247 0.284052 + 0.347380 0.350945 0.352213 0.354162 0.356299 0.564832 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000616 + Step Taken. Stepsize is 0.033278 + + Maximum Tolerance Cnvgd? + Gradient 0.000536 0.000300 NO + Displacement 0.025191 0.001200 NO + Energy change -0.000012 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.032832 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3700527861 0.6514350582 -0.5614402303 + 2 C 0.7722111743 0.0640857945 0.7323849106 + 3 C -0.7722050002 -0.0640550580 0.7323864439 + 4 C -1.3700470531 -0.6514299678 -0.5614268504 + 5 H 2.4405283387 0.7921665056 -0.4447673959 + 6 H 0.9260501030 1.6145768214 -0.7958651790 + 7 H 1.2087202040 -0.0128563297 -1.4037702721 + 8 H 1.0661026108 0.6838802451 1.5773298238 + 9 H 1.2080595981 -0.9203326680 0.8958877482 + 10 H -1.2080533682 0.9203666452 0.8958699168 + 11 H -1.0660961486 -0.6838327599 1.5773437428 + 12 H -1.2087147582 0.0128447230 -1.4037701145 + 13 H -2.4405225660 -0.7921591024 -0.4447508615 + 14 H -0.9260444501 -1.6145763778 -0.7958328589 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.38608072 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541550 + C ( 3) 2.602918 1.549723 + C ( 4) 3.034074 2.602918 1.541550 + H ( 5) 1.085972 2.167734 3.527104 4.076526 + H ( 6) 1.086156 2.182484 2.835036 3.234472 1.758770 + H ( 7) 1.084818 2.181655 2.913735 2.786998 1.756445 1.760111 + H ( 8) 2.160504 1.088324 2.157014 3.506017 2.447376 2.553011 + H ( 9) 2.149535 1.088934 2.163652 2.973669 2.499798 3.060608 + H ( 10) 2.973669 2.163652 1.088934 2.149535 3.889202 2.810390 + H ( 11) 3.506017 2.157014 1.088324 2.160504 4.308587 3.857908 + H ( 12) 2.786998 2.913735 2.181655 1.084818 3.852792 2.737209 + H ( 13) 4.076526 3.527104 2.167734 1.085972 5.131739 4.153248 + H ( 14) 3.234472 2.835036 2.182484 1.086156 4.153248 3.722591 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064758 + H ( 9) 2.472234 1.748718 + H ( 10) 3.464108 2.385812 3.037396 + H ( 11) 3.809467 2.533162 2.385812 1.748718 + H ( 12) 2.417572 3.809467 3.464108 2.472234 3.064758 + H ( 13) 3.852792 4.308587 3.889202 2.499798 2.447376 1.756445 + H ( 14) 2.737209 3.857908 2.810390 3.060608 2.553011 1.760111 + H ( 13) + H ( 14) 1.758770 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000120 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3400162592 1.82e-01 + 2 -155.4391094921 1.09e-02 + 3 -155.4623055234 2.83e-03 + 4 -155.4637904679 3.48e-04 + 5 -155.4638118425 1.82e-05 + 6 -155.4638119144 2.28e-06 + 7 -155.4638119153 4.03e-07 + 8 -155.4638119154 6.10e-08 + 9 -155.4638119154 7.66e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4638119154 + Total energy in the final basis set = -155.4638119154 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0268 -0.9374 -0.8433 -0.7432 + -0.6005 -0.5858 -0.5445 -0.5035 -0.5001 -0.4772 -0.4258 -0.4248 + -0.4187 + -- Virtual -- + 0.6123 0.6223 0.6324 0.6812 0.6834 0.7242 0.7351 0.7512 + 0.7831 0.7889 0.8030 0.8068 0.8370 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179223 + 2 C -0.095039 + 3 C -0.095039 + 4 C -0.179223 + 5 H 0.057500 + 6 H 0.055682 + 7 H 0.058352 + 8 H 0.052447 + 9 H 0.050283 + 10 H 0.050283 + 11 H 0.052447 + 12 H 0.058352 + 13 H 0.057500 + 14 H 0.055682 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0360 + Tot 0.0360 + Quadrupole Moments (Debye-Ang) + XX -26.9280 XY -0.1473 YY -26.6102 + XZ 0.0000 YZ -0.0000 ZZ -26.9529 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8111 XYZ 0.5187 + YYZ -1.2120 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9205 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.1057 XXXY -39.6976 XXYY -59.4237 + XYYY -42.8244 YYYY -86.2950 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -67.0647 XYZZ -14.0935 YYZZ -35.3213 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.9194 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000912 -0.0005280 0.0005280 -0.0000912 -0.0000430 0.0000395 + 2 -0.0025186 0.0048724 -0.0048724 0.0025185 -0.0000445 0.0000171 + 3 -0.0010573 0.0010211 0.0010212 -0.0010574 0.0000577 -0.0000536 + 7 8 9 10 11 12 + 1 -0.0000368 0.0000493 0.0000067 -0.0000067 -0.0000493 0.0000368 + 2 -0.0000583 0.0000136 -0.0000662 0.0000662 -0.0000136 0.0000583 + 3 -0.0000420 -0.0000621 0.0001362 0.0001362 -0.0000621 -0.0000420 + 13 14 + 1 0.0000430 -0.0000395 + 2 0.0000445 -0.0000171 + 3 0.0000577 -0.0000536 + Max gradient component = 4.872E-03 + RMS gradient = 1.246E-03 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3700527861 0.6514350582 -0.5614402303 + 2 C 0.7722111743 0.0640857945 0.7323849106 + 3 C -0.7722050002 -0.0640550580 0.7323864439 + 4 C -1.3700470531 -0.6514299678 -0.5614268504 + 5 H 2.4405283387 0.7921665056 -0.4447673959 + 6 H 0.9260501030 1.6145768214 -0.7958651790 + 7 H 1.2087202040 -0.0128563297 -1.4037702721 + 8 H 1.0661026108 0.6838802451 1.5773298238 + 9 H 1.2080595981 -0.9203326680 0.8958877482 + 10 H -1.2080533682 0.9203666452 0.8958699168 + 11 H -1.0660961486 -0.6838327599 1.5773437428 + 12 H -1.2087147582 0.0128447230 -1.4037701145 + 13 H -2.4405225660 -0.7921591024 -0.4447508615 + 14 H -0.9260444501 -1.6145763778 -0.7958328589 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463811915 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003433 0.021043 0.078550 0.082151 0.083670 0.109256 + 0.140728 0.160399 0.166398 0.209659 0.261637 0.283971 + 0.347480 0.350981 0.352085 0.354231 0.356729 0.472191 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000139 + Step Taken. Stepsize is 0.010120 + + Maximum Tolerance Cnvgd? + Gradient 0.000338 0.000300 NO + Displacement 0.008725 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009646 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3706731751 0.6511447326 -0.5613458759 + 2 C 0.7723111249 0.0639326911 0.7323683232 + 3 C -0.7723049508 -0.0639019549 0.7323698535 + 4 C -1.3706674421 -0.6511396404 -0.5613325016 + 5 H 2.4409004264 0.7936835268 -0.4442206973 + 6 H 0.9252993229 1.6134578436 -0.7965603109 + 7 H 1.2108689905 -0.0137985107 -1.4033698644 + 8 H 1.0660851661 0.6830996649 1.5778429857 + 9 H 1.2077715721 -0.9207138218 0.8950448660 + 10 H -1.2077653425 0.9207477824 0.8950270270 + 11 H -1.0660787037 -0.6830521695 1.5778568892 + 12 H -1.2108635446 0.0137869119 -1.4033697248 + 13 H -2.4408946535 -0.7936761128 -0.4442041327 + 14 H -0.9252936702 -1.6134574137 -0.7965280133 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.37709400 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541607 + C ( 3) 2.603334 1.549897 + C ( 4) 3.034945 2.603334 1.541607 + H ( 5) 1.086012 2.168199 3.527677 4.077901 + H ( 6) 1.086154 2.182214 2.834259 3.233450 1.758755 + H ( 7) 1.084754 2.181686 2.914940 2.789186 1.756409 1.760037 + H ( 8) 2.161001 1.088347 2.156969 3.506284 2.447670 2.554051 + H ( 9) 2.149035 1.088861 2.163630 2.973559 2.500679 3.059958 + H ( 10) 2.973559 2.163630 1.088861 2.149035 3.888765 2.809142 + H ( 11) 3.506284 2.156969 1.088347 2.161001 4.309112 3.857124 + H ( 12) 2.789186 2.914940 2.181686 1.084754 3.855332 2.736852 + H ( 13) 4.077901 3.527677 2.168199 1.086012 5.133384 4.153277 + H ( 14) 3.233450 2.834259 2.182214 1.086154 4.153277 3.719903 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065006 + H ( 9) 2.470873 1.748858 + H ( 10) 3.464938 2.386024 3.037400 + H ( 11) 3.810525 2.532290 2.386024 1.748858 + H ( 12) 2.421890 3.810525 3.464938 2.470873 3.065006 + H ( 13) 3.855332 4.309112 3.888765 2.500679 2.447670 1.756409 + H ( 14) 2.736852 3.857124 2.809142 3.059958 2.554051 1.760037 + H ( 13) + H ( 14) 1.758755 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000120 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3397246456 1.82e-01 + 2 -155.4391097355 1.09e-02 + 3 -155.4623061611 2.83e-03 + 4 -155.4637912559 3.48e-04 + 5 -155.4638126116 1.82e-05 + 6 -155.4638126836 2.28e-06 + 7 -155.4638126845 4.03e-07 + 8 -155.4638126845 6.12e-08 + 9 -155.4638126846 7.68e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4638126846 + Total energy in the final basis set = -155.4638126846 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0268 -0.9374 -0.8433 -0.7432 + -0.6005 -0.5857 -0.5445 -0.5036 -0.5001 -0.4772 -0.4258 -0.4249 + -0.4187 + -- Virtual -- + 0.6122 0.6223 0.6323 0.6812 0.6836 0.7241 0.7351 0.7512 + 0.7830 0.7889 0.8029 0.8068 0.8370 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179232 + 2 C -0.095039 + 3 C -0.095039 + 4 C -0.179232 + 5 H 0.057509 + 6 H 0.055664 + 7 H 0.058363 + 8 H 0.052459 + 9 H 0.050276 + 10 H 0.050276 + 11 H 0.052459 + 12 H 0.058363 + 13 H 0.057509 + 14 H 0.055664 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0359 + Tot 0.0359 + Quadrupole Moments (Debye-Ang) + XX -26.9268 XY -0.1470 YY -26.6117 + XZ 0.0000 YZ -0.0000 ZZ -26.9521 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8158 XYZ 0.5216 + YYZ -1.2144 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9185 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.2521 XXXY -39.6711 XXYY -59.4363 + XYYY -42.8254 YYYY -86.2751 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -67.0846 XYZZ -14.0915 YYZZ -35.3145 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.9008 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001956 -0.0004603 0.0004603 -0.0001956 -0.0000013 0.0000046 + 2 -0.0027008 0.0049797 -0.0049797 0.0027007 -0.0000047 -0.0000024 + 3 -0.0011332 0.0011186 0.0011187 -0.0011333 0.0000094 -0.0000093 + 7 8 9 10 11 12 + 1 0.0000012 0.0000113 -0.0000086 0.0000086 -0.0000113 -0.0000012 + 2 -0.0000057 0.0000065 -0.0000089 0.0000089 -0.0000065 0.0000057 + 3 -0.0000038 -0.0000049 0.0000233 0.0000233 -0.0000049 -0.0000038 + 13 14 + 1 0.0000013 -0.0000046 + 2 0.0000047 0.0000024 + 3 0.0000094 -0.0000093 + Max gradient component = 4.980E-03 + RMS gradient = 1.289E-03 + Gradient time: CPU 1.39 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3706731751 0.6511447326 -0.5613458759 + 2 C 0.7723111249 0.0639326911 0.7323683232 + 3 C -0.7723049508 -0.0639019549 0.7323698535 + 4 C -1.3706674421 -0.6511396404 -0.5613325016 + 5 H 2.4409004264 0.7936835268 -0.4442206973 + 6 H 0.9252993229 1.6134578436 -0.7965603109 + 7 H 1.2108689905 -0.0137985107 -1.4033698644 + 8 H 1.0660851661 0.6830996649 1.5778429857 + 9 H 1.2077715721 -0.9207138218 0.8950448660 + 10 H -1.2077653425 0.9207477824 0.8950270270 + 11 H -1.0660787037 -0.6830521695 1.5778568892 + 12 H -1.2108635446 0.0137869119 -1.4033697248 + 13 H -2.4408946535 -0.7936761128 -0.4442041327 + 14 H -0.9252936702 -1.6134574137 -0.7965280133 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463812685 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003747 0.019958 0.078237 0.081278 0.083557 0.109100 + 0.138614 0.160392 0.165877 0.202772 0.262742 0.284689 + 0.346320 0.350488 0.352162 0.354186 0.358122 0.432721 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000005 + Step Taken. Stepsize is 0.001426 + + Maximum Tolerance Cnvgd? + Gradient 0.000056 0.000300 YES + Displacement 0.001210 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541607 + C ( 3) 2.603334 1.549897 + C ( 4) 3.034945 2.603334 1.541607 + H ( 5) 1.086012 2.168199 3.527677 4.077901 + H ( 6) 1.086154 2.182214 2.834259 3.233450 1.758755 + H ( 7) 1.084754 2.181686 2.914940 2.789186 1.756409 1.760037 + H ( 8) 2.161001 1.088347 2.156969 3.506284 2.447670 2.554051 + H ( 9) 2.149035 1.088861 2.163630 2.973559 2.500679 3.059958 + H ( 10) 2.973559 2.163630 1.088861 2.149035 3.888765 2.809142 + H ( 11) 3.506284 2.156969 1.088347 2.161001 4.309112 3.857124 + H ( 12) 2.789186 2.914940 2.181686 1.084754 3.855332 2.736852 + H ( 13) 4.077901 3.527677 2.168199 1.086012 5.133384 4.153277 + H ( 14) 3.233450 2.834259 2.182214 1.086154 4.153277 3.719903 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065006 + H ( 9) 2.470873 1.748858 + H ( 10) 3.464938 2.386024 3.037400 + H ( 11) 3.810525 2.532290 2.386024 1.748858 + H ( 12) 2.421890 3.810525 3.464938 2.470873 3.065006 + H ( 13) 3.855332 4.309112 3.888765 2.500679 2.447670 1.756409 + H ( 14) 2.736852 3.857124 2.809142 3.059958 2.554051 1.760037 + H ( 13) + H ( 14) 1.758755 + + Final energy is -155.463812684564 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3706731751 0.6511447326 -0.5613458759 + 2 C 0.7723111249 0.0639326911 0.7323683232 + 3 C -0.7723049508 -0.0639019549 0.7323698535 + 4 C -1.3706674421 -0.6511396404 -0.5613325016 + 5 H 2.4409004264 0.7936835268 -0.4442206973 + 6 H 0.9252993229 1.6134578436 -0.7965603109 + 7 H 1.2108689905 -0.0137985107 -1.4033698644 + 8 H 1.0660851661 0.6830996649 1.5778429857 + 9 H 1.2077715721 -0.9207138218 0.8950448660 + 10 H -1.2077653425 0.9207477824 0.8950270270 + 11 H -1.0660787037 -0.6830521695 1.5778568892 + 12 H -1.2108635446 0.0137869119 -1.4033697248 + 13 H -2.4408946535 -0.7936761128 -0.4442041327 + 14 H -0.9252936702 -1.6134574137 -0.7965280133 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088347 +H 1 1.088861 2 106.884626 +C 1 1.541607 2 109.296351 3 -117.040345 0 +H 4 1.084754 1 111.145736 2 172.285345 0 +H 4 1.086012 1 109.998036 2 52.699505 0 +H 4 1.086154 1 111.103691 2 -66.995563 0 +C 1 1.549897 2 108.416936 3 117.252804 0 +H 8 1.088347 1 108.416936 2 -70.073323 0 +H 8 1.088861 1 108.903473 2 45.877823 0 +C 8 1.541607 1 114.723352 2 167.463336 0 +H 11 1.084754 8 111.145736 1 -65.727803 0 +H 11 1.086012 8 109.998036 1 174.686358 0 +H 11 1.086154 8 111.103691 1 54.991290 0 +$end + +PES scan, value: 45.0000 energy: -155.4638126846 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541607 + C ( 3) 2.603334 1.549897 + C ( 4) 3.034945 2.603334 1.541607 + H ( 5) 1.086012 2.168199 3.527677 4.077901 + H ( 6) 1.086154 2.182214 2.834259 3.233450 1.758755 + H ( 7) 1.084754 2.181686 2.914940 2.789186 1.756409 1.760037 + H ( 8) 2.161001 1.088347 2.156969 3.506284 2.447670 2.554051 + H ( 9) 2.149035 1.088861 2.163630 2.973559 2.500679 3.059958 + H ( 10) 2.973559 2.163630 1.088861 2.149035 3.888765 2.809142 + H ( 11) 3.506284 2.156969 1.088347 2.161001 4.309112 3.857124 + H ( 12) 2.789186 2.914940 2.181686 1.084754 3.855332 2.736852 + H ( 13) 4.077901 3.527677 2.168199 1.086012 5.133384 4.153277 + H ( 14) 3.233450 2.834259 2.182214 1.086154 4.153277 3.719903 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065006 + H ( 9) 2.470873 1.748858 + H ( 10) 3.464938 2.386024 3.037400 + H ( 11) 3.810525 2.532290 2.386024 1.748858 + H ( 12) 2.421890 3.810525 3.464938 2.470873 3.065006 + H ( 13) 3.855332 4.309112 3.888765 2.500679 2.447670 1.756409 + H ( 14) 2.736852 3.857124 2.809142 3.059958 2.554051 1.760037 + H ( 13) + H ( 14) 1.758755 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000120 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3397246576 1.82e-01 + 2 -155.4391097475 1.09e-02 + 3 -155.4623061731 2.83e-03 + 4 -155.4637912679 3.48e-04 + 5 -155.4638126236 1.82e-05 + 6 -155.4638126956 2.28e-06 + 7 -155.4638126965 4.03e-07 + 8 -155.4638126965 6.12e-08 + 9 -155.4638126966 7.68e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4638126966 + Total energy in the final basis set = -155.4638126966 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0268 -0.9374 -0.8433 -0.7432 + -0.6005 -0.5857 -0.5445 -0.5036 -0.5001 -0.4772 -0.4258 -0.4249 + -0.4187 + -- Virtual -- + 0.6122 0.6223 0.6323 0.6812 0.6836 0.7241 0.7351 0.7512 + 0.7830 0.7889 0.8029 0.8068 0.8370 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179232 + 2 C -0.095039 + 3 C -0.095039 + 4 C -0.179232 + 5 H 0.057509 + 6 H 0.055664 + 7 H 0.058363 + 8 H 0.052459 + 9 H 0.050276 + 10 H 0.050276 + 11 H 0.052459 + 12 H 0.058363 + 13 H 0.057509 + 14 H 0.055664 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0359 + Tot 0.0359 + Quadrupole Moments (Debye-Ang) + XX -26.9268 XY -0.1470 YY -26.6117 + XZ 0.0000 YZ -0.0000 ZZ -26.9521 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8158 XYZ 0.5216 + YYZ -1.2144 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9185 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.2521 XXXY -39.6711 XXYY -59.4363 + XYYY -42.8254 YYYY -86.2751 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -67.0846 XYZZ -14.0915 YYZZ -35.3145 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.9008 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001956 -0.0004603 0.0004603 -0.0001956 -0.0000013 0.0000046 + 2 -0.0027008 0.0049797 -0.0049797 0.0027007 -0.0000047 -0.0000024 + 3 -0.0011332 0.0011186 0.0011187 -0.0011333 0.0000094 -0.0000093 + 7 8 9 10 11 12 + 1 0.0000012 0.0000113 -0.0000086 0.0000086 -0.0000113 -0.0000012 + 2 -0.0000057 0.0000065 -0.0000089 0.0000089 -0.0000065 0.0000057 + 3 -0.0000038 -0.0000049 0.0000233 0.0000233 -0.0000049 -0.0000038 + 13 14 + 1 0.0000013 -0.0000046 + 2 0.0000047 0.0000024 + 3 0.0000094 -0.0000093 + Max gradient component = 4.980E-03 + RMS gradient = 1.289E-03 + Gradient time: CPU 1.27 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3706731751 0.6511447326 -0.5613458759 + 2 C 0.7723111249 0.0639326911 0.7323683232 + 3 C -0.7723049508 -0.0639019549 0.7323698535 + 4 C -1.3706674421 -0.6511396404 -0.5613325016 + 5 H 2.4409004264 0.7936835268 -0.4442206973 + 6 H 0.9252993229 1.6134578436 -0.7965603109 + 7 H 1.2108689905 -0.0137985107 -1.4033698644 + 8 H 1.0660851661 0.6830996649 1.5778429857 + 9 H 1.2077715721 -0.9207138218 0.8950448660 + 10 H -1.2077653425 0.9207477824 0.8950270270 + 11 H -1.0660787037 -0.6830521695 1.5778568892 + 12 H -1.2108635446 0.0137869119 -1.4033697248 + 13 H -2.4408946535 -0.7936761128 -0.4442041327 + 14 H -0.9252936702 -1.6134574137 -0.7965280133 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463812697 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 60.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053191 0.078054 0.078056 + 0.082747 0.082747 0.083788 0.083788 0.105994 0.105994 + 0.122870 0.160000 0.160000 0.160000 0.160000 0.160000 + 0.160000 0.219974 0.219975 0.276599 0.283771 0.283771 + 0.349446 0.349446 0.350044 0.350044 0.352609 0.352609 + 0.352776 0.352776 0.354260 0.354260 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03268264 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03367612 + Step Taken. Stepsize is 0.253394 + + Maximum Tolerance Cnvgd? + Gradient 0.261799 0.000300 NO + Displacement 0.253393 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.844254 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4057484757 0.7199462438 -0.5365745699 + 2 C 0.7748945649 0.0134612741 0.6797571694 + 3 C -0.7748884087 -0.0134315808 0.6797577002 + 4 C -1.4057427343 -0.7199406606 -0.5365598198 + 5 H 2.4774238619 0.8212266915 -0.3927730954 + 6 H 0.9875877066 1.7131809295 -0.6720827047 + 7 H 1.2414033242 0.1533643274 -1.4468757975 + 8 H 1.1089749294 0.6132873252 1.5242028023 + 9 H 1.1392352606 -0.9993763073 0.8441039698 + 10 H -1.1392290484 0.9994092580 0.8440845482 + 11 H -1.1089684854 -0.6132408932 1.5242153366 + 12 H -1.2413978931 -0.1533767884 -1.4468723342 + 13 H -2.4774180715 -0.8212182577 -0.3927559724 + 14 H -0.9875820114 -1.7131780322 -0.6720484091 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.90044005 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541610 + C ( 3) 2.602400 1.550016 + C ( 4) 3.158759 2.602400 1.541610 + H ( 5) 1.086013 2.168274 3.524842 4.180294 + H ( 6) 1.086157 2.182145 2.813358 3.415623 1.758752 + H ( 7) 1.084745 2.181690 2.935272 2.932357 1.756394 1.760044 + H ( 8) 2.084767 1.088343 2.157500 3.513978 2.364464 2.459303 + H ( 9) 2.221120 1.088850 2.159390 2.908819 2.575890 3.111235 + H ( 10) 2.908819 2.159390 1.088850 2.221120 3.826453 2.707690 + H ( 11) 3.513978 2.157500 1.088343 2.084767 4.312163 3.825116 + H ( 12) 2.932357 2.935272 2.181690 1.084745 3.986303 3.008773 + H ( 13) 4.180294 3.524842 2.168274 1.086013 5.219970 4.302031 + H ( 14) 3.415623 2.813358 2.182145 1.086157 4.302031 3.954900 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.009381 + H ( 9) 2.566678 1.750467 + H ( 10) 3.410528 2.380351 3.030931 + H ( 11) 3.865141 2.534491 2.380351 1.750467 + H ( 12) 2.501678 3.865141 3.410528 2.566678 3.009381 + H ( 13) 3.986303 4.312163 3.826453 2.575890 2.364464 1.756394 + H ( 14) 3.008773 3.825116 2.707690 3.111235 2.459303 1.760044 + H ( 13) + H ( 14) 1.758752 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000084 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3403140383 1.82e-01 + 2 -155.4361056810 1.09e-02 + 3 -155.4593141174 2.83e-03 + 4 -155.4608033934 3.46e-04 + 5 -155.4608245272 1.83e-05 + 6 -155.4608245997 2.36e-06 + 7 -155.4608246007 4.07e-07 + 8 -155.4608246008 6.16e-08 + 9 -155.4608246008 7.49e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 1.00s + SCF energy in the final basis set = -155.4608246008 + Total energy in the final basis set = -155.4608246008 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0264 -0.9393 -0.8408 -0.7443 + -0.6012 -0.5851 -0.5442 -0.5074 -0.4921 -0.4819 -0.4358 -0.4173 + -0.4138 + -- Virtual -- + 0.6085 0.6097 0.6423 0.6768 0.6976 0.7149 0.7369 0.7546 + 0.7829 0.7854 0.7972 0.8067 0.8439 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178945 + 2 C -0.095536 + 3 C -0.095536 + 4 C -0.178945 + 5 H 0.057609 + 6 H 0.057693 + 7 H 0.055951 + 8 H 0.050717 + 9 H 0.052510 + 10 H 0.052510 + 11 H 0.050717 + 12 H 0.055951 + 13 H 0.057609 + 14 H 0.057693 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0630 + Tot 0.0630 + Quadrupole Moments (Debye-Ang) + XX -26.9398 XY -0.0427 YY -26.4159 + XZ 0.0000 YZ -0.0000 ZZ -27.0955 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4055 XYZ 0.4558 + YYZ -0.7386 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.6901 + Hexadecapole Moments (Debye-Ang^3) + XXXX -267.8482 XXXY -43.8227 XXYY -62.5350 + XYYY -47.0094 YYYY -94.3911 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -67.0378 XYZZ -15.6392 YYZZ -35.8567 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -117.9932 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003815 0.0019908 -0.0019908 0.0003815 0.0000745 0.0012012 + 2 0.0121532 -0.0147551 0.0147550 -0.0121531 0.0001169 0.0008422 + 3 0.0074693 -0.0087375 -0.0087378 0.0074696 0.0001024 -0.0018409 + 7 8 9 10 11 12 + 1 -0.0005518 0.0049500 -0.0053483 0.0053483 -0.0049500 0.0005518 + 2 -0.0011757 0.0062742 -0.0018461 0.0018462 -0.0062743 0.0011757 + 3 0.0021930 -0.0080352 0.0088489 0.0088489 -0.0080351 0.0021930 + 13 14 + 1 -0.0000745 -0.0012012 + 2 -0.0001169 -0.0008422 + 3 0.0001024 -0.0018409 + Max gradient component = 1.476E-02 + RMS gradient = 5.986E-03 + Gradient time: CPU 1.47 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4057484757 0.7199462438 -0.5365745699 + 2 C 0.7748945649 0.0134612741 0.6797571694 + 3 C -0.7748884087 -0.0134315808 0.6797577002 + 4 C -1.4057427343 -0.7199406606 -0.5365598198 + 5 H 2.4774238619 0.8212266915 -0.3927730954 + 6 H 0.9875877066 1.7131809295 -0.6720827047 + 7 H 1.2414033242 0.1533643274 -1.4468757975 + 8 H 1.1089749294 0.6132873252 1.5242028023 + 9 H 1.1392352606 -0.9993763073 0.8441039698 + 10 H -1.1392290484 0.9994092580 0.8440845482 + 11 H -1.1089684854 -0.6132408932 1.5242153366 + 12 H -1.2413978931 -0.1533767884 -1.4468723342 + 13 H -2.4774180715 -0.8212182577 -0.3927559724 + 14 H -0.9875820114 -1.7131780322 -0.6720484091 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460824601 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 59.518 60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 28 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.929395 0.045007 0.059638 0.067058 0.078056 0.078065 + 0.082747 0.082758 0.084144 0.105994 0.105996 0.148072 + 0.160000 0.179114 0.227823 0.277248 0.283909 0.349446 + 0.349639 0.350044 0.350575 0.352609 0.352687 0.352776 + 0.352781 0.354260 0.354683 1.086579 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00059340 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00400277 + Step Taken. Stepsize is 0.164814 + + Maximum Tolerance Cnvgd? + Gradient 0.027747 0.000300 NO + Displacement 0.126799 0.001200 NO + Energy change 0.002988 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.182900 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3976186502 0.7130545792 -0.5376728689 + 2 C 0.7738062309 0.0048494090 0.6822679170 + 3 C -0.7738000739 -0.0048196659 0.6822682767 + 4 C -1.3976129091 -0.7130490178 -0.5376582581 + 5 H 2.4699891885 0.8153715869 -0.4006641146 + 6 H 0.9719529930 1.7053499589 -0.6506345568 + 7 H 1.2299435189 0.1634885604 -1.4590479094 + 8 H 1.0925639745 0.5808130967 1.5505023805 + 9 H 1.1565374053 -1.0044966573 0.8150074950 + 10 H -1.1565312030 1.0045290314 0.8149879778 + 11 H -1.0925575214 -0.5807661433 1.5505142655 + 12 H -1.2299380920 -0.1635012626 -1.4590442493 + 13 H -2.4699834007 -0.8153633095 -0.4006471102 + 14 H -0.9719472905 -1.7053466365 -0.6506004217 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.06348375 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542385 + C ( 3) 2.592038 1.547637 + C ( 4) 3.138007 2.592038 1.542385 + H ( 5) 1.085918 2.169499 3.516763 4.160911 + H ( 6) 1.085634 2.169699 2.783696 3.387663 1.760301 + H ( 7) 1.085850 2.195099 2.937440 2.919132 1.755802 1.759951 + H ( 8) 2.114479 1.089574 2.140119 3.497924 2.399868 2.474699 + H ( 9) 2.199511 1.087604 2.177884 2.904880 2.552437 3.086332 + H ( 10) 2.904880 2.177884 1.087604 2.199511 3.829522 2.677619 + H ( 11) 3.497924 2.140119 1.089574 2.114479 4.295118 3.785972 + H ( 12) 2.919132 2.937440 2.195099 1.085850 3.970872 2.999076 + H ( 13) 4.160911 3.516763 2.169499 1.085918 5.202175 4.273572 + H ( 14) 3.387663 2.783696 2.169699 1.085634 4.273572 3.925761 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.041451 + H ( 9) 2.557519 1.748786 + H ( 10) 3.402036 2.403944 3.063735 + H ( 11) 3.873679 2.474676 2.403944 1.748786 + H ( 12) 2.481520 3.873679 3.402036 2.557519 3.041451 + H ( 13) 3.970872 4.295118 3.829522 2.552437 2.399868 1.755802 + H ( 14) 2.999076 3.785972 2.677619 3.086332 2.474699 1.759951 + H ( 13) + H ( 14) 1.760301 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000088 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3399436988 1.82e-01 + 2 -155.4385013465 1.09e-02 + 3 -155.4616735894 2.83e-03 + 4 -155.4631599342 3.47e-04 + 5 -155.4631811736 1.81e-05 + 6 -155.4631812440 2.33e-06 + 7 -155.4631812450 3.81e-07 + 8 -155.4631812451 5.52e-08 + 9 -155.4631812451 7.15e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.02s wall 0.00s + SCF energy in the final basis set = -155.4631812451 + Total energy in the final basis set = -155.4631812451 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0309 -11.0309 -1.0270 -0.9382 -0.8410 -0.7452 + -0.5998 -0.5844 -0.5457 -0.5064 -0.4954 -0.4780 -0.4350 -0.4178 + -0.4168 + -- Virtual -- + 0.6160 0.6170 0.6335 0.6832 0.6870 0.7174 0.7374 0.7502 + 0.7845 0.7861 0.8014 0.8046 0.8405 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179028 + 2 C -0.094900 + 3 C -0.094900 + 4 C -0.179028 + 5 H 0.057181 + 6 H 0.056863 + 7 H 0.056428 + 8 H 0.050777 + 9 H 0.052680 + 10 H 0.052680 + 11 H 0.050777 + 12 H 0.056428 + 13 H 0.057181 + 14 H 0.056863 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0679 + Tot 0.0679 + Quadrupole Moments (Debye-Ang) + XX -26.9615 XY -0.1517 YY -26.5286 + XZ 0.0000 YZ -0.0000 ZZ -26.9948 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4997 XYZ 0.4533 + YYZ -0.7360 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.6407 + Hexadecapole Moments (Debye-Ang^3) + XXXX -265.7142 XXXY -43.0415 XXYY -62.1314 + XYYY -46.1470 YYYY -93.6200 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.7008 XYZZ -15.2340 YYZZ -36.0194 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -117.9134 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007770 0.0003570 -0.0003570 0.0007770 -0.0000688 -0.0002072 + 2 0.0061871 -0.0170691 0.0170690 -0.0061871 -0.0002951 -0.0002360 + 3 0.0031346 -0.0054039 -0.0054042 0.0031347 0.0001806 0.0000434 + 7 8 9 10 11 12 + 1 0.0005628 0.0007707 -0.0004417 0.0004417 -0.0007707 -0.0005628 + 2 0.0000091 0.0045285 0.0005032 -0.0005031 -0.0045286 -0.0000091 + 3 -0.0004401 -0.0032911 0.0057766 0.0057767 -0.0032910 -0.0004401 + 13 14 + 1 0.0000688 0.0002072 + 2 0.0002951 0.0002360 + 3 0.0001806 0.0000434 + Max gradient component = 1.707E-02 + RMS gradient = 4.556E-03 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3976186502 0.7130545792 -0.5376728689 + 2 C 0.7738062309 0.0048494090 0.6822679170 + 3 C -0.7738000739 -0.0048196659 0.6822682767 + 4 C -1.3976129091 -0.7130490178 -0.5376582581 + 5 H 2.4699891885 0.8153715869 -0.4006641146 + 6 H 0.9719529930 1.7053499589 -0.6506345568 + 7 H 1.2299435189 0.1634885604 -1.4590479094 + 8 H 1.0925639745 0.5808130967 1.5505023805 + 9 H 1.1565374053 -1.0044966573 0.8150074950 + 10 H -1.1565312030 1.0045290314 0.8149879778 + 11 H -1.0925575214 -0.5807661433 1.5505142655 + 12 H -1.2299380920 -0.1635012626 -1.4590442493 + 13 H -2.4699834007 -0.8153633095 -0.4006471102 + 14 H -0.9719472905 -1.7053466365 -0.6506004217 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463181245 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 59.998 60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 31 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.919436 0.033972 0.045030 0.078055 0.078056 0.082706 + 0.082747 0.084298 0.105962 0.105994 0.133793 0.138271 + 0.159866 0.160000 0.192764 0.219975 0.256611 0.279123 + 0.283771 0.285417 0.349446 0.349654 0.350044 0.351065 + 0.352609 0.352754 0.352776 0.352938 0.354260 0.358449 + 1.104980 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000000 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00234841 + Step Taken. Stepsize is 0.251595 + + Maximum Tolerance Cnvgd? + Gradient 0.006945 0.000300 NO + Displacement 0.169034 0.001200 NO + Energy change -0.002357 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.213919 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3967211247 0.7219102569 -0.5333178513 + 2 C 0.7734290353 0.0103412747 0.6846873066 + 3 C -0.7734228774 -0.0103114836 0.6846877750 + 4 C -1.3967153821 -0.7219046091 -0.5333030653 + 5 H 2.4718307881 0.8130845988 -0.4092661288 + 6 H 0.9820726575 1.7203585179 -0.6350495196 + 7 H 1.2089541214 0.1797711877 -1.4545866062 + 8 H 1.0883400677 0.5429681954 1.5816796240 + 9 H 1.1616417556 -1.0020453961 0.7656114409 + 10 H -1.1616355702 1.0020767910 0.7655919740 + 11 H -1.0883336040 -0.5429206241 1.5816907574 + 12 H -1.2089486930 -0.1797838016 -1.4545826304 + 13 H -2.4718250033 -0.8130764919 -0.4092491691 + 14 H -0.9820669497 -1.7203548865 -0.6350150836 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.06052349 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542193 + C ( 3) 2.594072 1.546990 + C ( 4) 3.144501 2.594072 1.542193 + H ( 5) 1.086077 2.173867 3.522270 4.163800 + H ( 6) 1.085901 2.170114 2.796192 3.410811 1.758836 + H ( 7) 1.085314 2.189722 2.922746 2.907111 1.757452 1.759695 + H ( 8) 2.144839 1.089704 2.139363 3.499794 2.439441 2.512256 + H ( 9) 2.171291 1.087283 2.175904 2.882854 2.528167 3.066852 + H ( 10) 2.882854 2.175904 1.087283 2.171291 3.823361 2.659551 + H ( 11) 3.499794 2.139363 1.089704 2.144839 4.298538 3.784568 + H ( 12) 2.907111 2.922746 2.189722 1.085314 3.953051 3.013760 + H ( 13) 4.163800 3.522270 2.173867 1.086077 5.204242 4.289369 + H ( 14) 3.410811 2.796192 2.170114 1.085901 4.289369 3.961862 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060290 + H ( 9) 2.515593 1.748830 + H ( 10) 3.350384 2.437041 3.068244 + H ( 11) 3.875409 2.432501 2.437041 1.748830 + H ( 12) 2.444491 3.875409 3.350384 2.515593 3.060290 + H ( 13) 3.953051 4.298538 3.823361 2.528167 2.439441 1.757452 + H ( 14) 3.013760 3.784568 2.659551 3.066852 2.512256 1.759695 + H ( 13) + H ( 14) 1.758836 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000086 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3410295849 1.82e-01 + 2 -155.4400614374 1.09e-02 + 3 -155.4632371998 2.83e-03 + 4 -155.4647216244 3.47e-04 + 5 -155.4647427656 1.81e-05 + 6 -155.4647428364 2.38e-06 + 7 -155.4647428374 3.95e-07 + 8 -155.4647428375 6.08e-08 + 9 -155.4647428375 7.70e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.05s wall 1.00s + SCF energy in the final basis set = -155.4647428375 + Total energy in the final basis set = -155.4647428375 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0389 -11.0385 -11.0310 -11.0310 -1.0271 -0.9380 -0.8413 -0.7457 + -0.5976 -0.5856 -0.5466 -0.5067 -0.4974 -0.4757 -0.4323 -0.4217 + -0.4174 + -- Virtual -- + 0.6152 0.6203 0.6331 0.6830 0.6858 0.7193 0.7380 0.7511 + 0.7861 0.7877 0.8014 0.8078 0.8318 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179352 + 2 C -0.094629 + 3 C -0.094629 + 4 C -0.179352 + 5 H 0.057437 + 6 H 0.056099 + 7 H 0.057232 + 8 H 0.051372 + 9 H 0.051841 + 10 H 0.051841 + 11 H 0.051372 + 12 H 0.057232 + 13 H 0.057437 + 14 H 0.056099 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0547 + Tot 0.0547 + Quadrupole Moments (Debye-Ang) + XX -26.9494 XY -0.1763 YY -26.6247 + XZ 0.0000 YZ -0.0000 ZZ -26.9262 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6449 XYZ 0.4798 + YYZ -0.8912 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.6050 + Hexadecapole Moments (Debye-Ang^3) + XXXX -265.0605 XXXY -43.5795 XXYY -62.3178 + XYYY -46.6489 YYYY -94.5267 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.6055 XYZZ -15.2786 YYZZ -36.3893 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -117.1190 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007699 -0.0007852 0.0007852 -0.0007699 0.0001106 -0.0004228 + 2 0.0002634 -0.0086897 0.0086896 -0.0002634 0.0003982 -0.0002852 + 3 0.0000717 -0.0022086 -0.0022088 0.0000718 -0.0001448 0.0006983 + 7 8 9 10 11 12 + 1 0.0002788 -0.0009624 0.0010651 -0.0010651 0.0009624 -0.0002788 + 2 0.0003126 0.0018163 0.0014331 -0.0014331 -0.0018163 -0.0003126 + 3 -0.0003523 -0.0000450 0.0019807 0.0019807 -0.0000450 -0.0003523 + 13 14 + 1 -0.0001106 0.0004228 + 2 -0.0003982 0.0002853 + 3 -0.0001448 0.0006983 + Max gradient component = 8.690E-03 + RMS gradient = 2.119E-03 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3967211247 0.7219102569 -0.5333178513 + 2 C 0.7734290353 0.0103412747 0.6846873066 + 3 C -0.7734228774 -0.0103114836 0.6846877750 + 4 C -1.3967153821 -0.7219046091 -0.5333030653 + 5 H 2.4718307881 0.8130845988 -0.4092661288 + 6 H 0.9820726575 1.7203585179 -0.6350495196 + 7 H 1.2089541214 0.1797711877 -1.4545866062 + 8 H 1.0883400677 0.5429681954 1.5816796240 + 9 H 1.1616417556 -1.0020453961 0.7656114409 + 10 H -1.1616355702 1.0020767910 0.7655919740 + 11 H -1.0883336040 -0.5429206241 1.5816907574 + 12 H -1.2089486930 -0.1797838016 -1.4545826304 + 13 H -2.4718250033 -0.8130764919 -0.4092491691 + 14 H -0.9820669497 -1.7203548865 -0.6350150836 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.464742837 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 59.999 60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 31 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.882829 0.020923 0.045040 0.067058 0.078056 0.078146 + 0.082747 0.082916 0.083788 0.084506 0.105978 0.105994 + 0.144535 0.160000 0.162242 0.203850 0.219975 0.257810 + 0.279254 0.283771 0.286056 0.349446 0.349807 0.352140 + 0.352609 0.352776 0.352843 0.353274 0.354260 0.358917 + 1.166989 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001411 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00074678 + Step Taken. Stepsize is 0.172701 + + Maximum Tolerance Cnvgd? + Gradient 0.005884 0.000300 NO + Displacement 0.096397 0.001200 NO + Energy change -0.001562 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.173580 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3851169136 0.7308835780 -0.5298933355 + 2 C 0.7729870214 0.0147876389 0.6899704269 + 3 C -0.7729808618 -0.0147577431 0.6899709833 + 4 C -1.3851111699 -0.7308778624 -0.5298783757 + 5 H 2.4627082832 0.8044322460 -0.4188141801 + 6 H 0.9851615864 1.7361595274 -0.6258255731 + 7 H 1.1762439595 0.1936191015 -1.4494987555 + 8 H 1.0996603060 0.5175242903 1.5988274425 + 9 H 1.1544176491 -1.0038919776 0.7349921777 + 10 H -1.1544114742 1.0039227656 0.7349726718 + 11 H -1.0996538365 -0.5174763790 1.5988380754 + 12 H -1.1762385293 -0.1936316144 -1.4494945164 + 13 H -2.4627025016 -0.8044243285 -0.4187973950 + 14 H -0.9851558755 -1.7361557132 -0.6257908229 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.20387681 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541286 + C ( 3) 2.588713 1.546250 + C ( 4) 3.132237 2.588713 1.541286 + H ( 5) 1.085795 2.169816 3.517124 4.144301 + H ( 6) 1.086162 2.177030 2.808576 3.422524 1.759009 + H ( 7) 1.085336 2.184474 2.901763 2.874184 1.757952 1.759085 + H ( 8) 2.158347 1.088798 2.148518 3.501997 2.451753 2.539146 + H ( 9) 2.159306 1.088680 2.166859 2.850200 2.512554 3.064042 + H ( 10) 2.850200 2.166859 1.088680 2.159306 3.801917 2.639264 + H ( 11) 3.501997 2.148518 1.088798 2.158347 4.302184 3.791366 + H ( 12) 2.874184 2.901763 2.184474 1.085336 3.911568 3.012337 + H ( 13) 4.144301 3.517124 2.169816 1.085795 5.181514 4.287796 + H ( 14) 3.422524 2.808576 2.177030 1.086162 4.287796 3.992383 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066443 + H ( 9) 2.491287 1.750405 + H ( 10) 3.295522 2.462452 3.059741 + H ( 11) 3.870107 2.430681 2.462452 1.750405 + H ( 12) 2.384143 3.870107 3.295522 2.491287 3.066443 + H ( 13) 3.911568 4.302184 3.801917 2.512554 2.451753 1.757952 + H ( 14) 3.012337 3.791366 2.639264 3.064042 2.539146 1.759085 + H ( 13) + H ( 14) 1.759009 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000085 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3439626658 1.82e-01 + 2 -155.4404843062 1.09e-02 + 3 -155.4636492020 2.83e-03 + 4 -155.4651309404 3.45e-04 + 5 -155.4651518977 1.80e-05 + 6 -155.4651519677 2.25e-06 + 7 -155.4651519686 3.87e-07 + 8 -155.4651519687 5.92e-08 + 9 -155.4651519687 7.46e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4651519687 + Total energy in the final basis set = -155.4651519687 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0387 -11.0384 -11.0311 -11.0310 -1.0276 -0.9379 -0.8411 -0.7459 + -0.5964 -0.5876 -0.5465 -0.5063 -0.4985 -0.4749 -0.4304 -0.4237 + -0.4176 + -- Virtual -- + 0.6125 0.6221 0.6364 0.6821 0.6845 0.7195 0.7379 0.7537 + 0.7869 0.7891 0.8003 0.8124 0.8260 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179392 + 2 C -0.094512 + 3 C -0.094512 + 4 C -0.179392 + 5 H 0.057519 + 6 H 0.055890 + 7 H 0.057620 + 8 H 0.051913 + 9 H 0.050963 + 10 H 0.050963 + 11 H 0.051913 + 12 H 0.057620 + 13 H 0.057519 + 14 H 0.055890 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0402 + Tot 0.0402 + Quadrupole Moments (Debye-Ang) + XX -26.9598 XY -0.1743 YY -26.6608 + XZ 0.0000 YZ -0.0000 ZZ -26.8984 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7234 XYZ 0.5060 + YYZ -1.0444 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7076 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.1880 XXXY -43.8590 XXYY -62.1215 + XYYY -46.7694 YYYY -95.3872 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.1051 XYZZ -15.2282 YYZZ -36.7102 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -116.9298 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000989 -0.0001315 0.0001315 0.0000989 -0.0002090 -0.0001609 + 2 -0.0012019 -0.0003850 0.0003850 0.0012019 0.0000887 -0.0000126 + 3 -0.0005285 -0.0000312 -0.0000312 -0.0005285 0.0003177 0.0000066 + 7 8 9 10 11 12 + 1 -0.0001960 -0.0008026 0.0005070 -0.0005070 0.0008026 0.0001960 + 2 0.0001124 -0.0000087 0.0001296 -0.0001296 0.0000087 -0.0001124 + 3 -0.0004465 0.0004623 0.0002195 0.0002195 0.0004623 -0.0004465 + 13 14 + 1 0.0002090 0.0001609 + 2 -0.0000887 0.0000126 + 3 0.0003177 0.0000066 + Max gradient component = 1.202E-03 + RMS gradient = 4.088E-04 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3851169136 0.7308835780 -0.5298933355 + 2 C 0.7729870214 0.0147876389 0.6899704269 + 3 C -0.7729808618 -0.0147577431 0.6899709833 + 4 C -1.3851111699 -0.7308778624 -0.5298783757 + 5 H 2.4627082832 0.8044322460 -0.4188141801 + 6 H 0.9851615864 1.7361595274 -0.6258255731 + 7 H 1.1762439595 0.1936191015 -1.4494987555 + 8 H 1.0996603060 0.5175242903 1.5988274425 + 9 H 1.1544176491 -1.0038919776 0.7349921777 + 10 H -1.1544114742 1.0039227656 0.7349726718 + 11 H -1.0996538365 -0.5174763790 1.5988380754 + 12 H -1.1762385293 -0.1936316144 -1.4494945164 + 13 H -2.4627025016 -0.8044243285 -0.4187973950 + 14 H -0.9851558755 -1.7361557132 -0.6257908229 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465151969 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 60.000 60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 29 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.861198 0.019366 0.045047 0.078056 0.078244 0.082747 + 0.082871 0.084225 0.106665 0.143627 0.160000 0.160005 + 0.164034 0.201828 0.253629 0.281361 0.283771 0.285511 + 0.349446 0.349963 0.350044 0.351915 0.352609 0.352776 + 0.352875 0.354260 0.354609 0.357023 1.198597 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000452 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00006295 + Step Taken. Stepsize is 0.032221 + + Maximum Tolerance Cnvgd? + Gradient 0.003449 0.000300 NO + Displacement 0.013130 0.001200 NO + Energy change -0.000409 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.040969 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3883089937 0.7349095046 -0.5284056908 + 2 C 0.7739902399 0.0174117400 0.6901412479 + 3 C -0.7739840802 -0.0173818409 0.6901418567 + 4 C -1.3883032495 -0.7349037595 -0.5283906501 + 5 H 2.4666404721 0.8046998374 -0.4196769777 + 6 H 0.9916011196 1.7414775638 -0.6228621627 + 7 H 1.1781398971 0.1986076144 -1.4477222959 + 8 H 1.1053190920 0.5163860896 1.5991661340 + 9 H 1.1540023110 -1.0019130404 0.7291177654 + 10 H -1.1539961380 1.0019437119 0.7290982985 + 11 H -1.1053126224 -0.5163381717 1.5991767463 + 12 H -1.1781344663 -0.1986200922 -1.4477179572 + 13 H -2.4666346908 -0.8046919369 -0.4196601860 + 14 H -0.9915954077 -1.7414736908 -0.6228273049 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.09929619 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541768 + C ( 3) 2.593513 1.548365 + C ( 4) 3.141644 2.593513 1.541768 + H ( 5) 1.086044 2.171770 3.522664 4.152444 + H ( 6) 1.086038 2.178012 2.816888 3.435889 1.759141 + H ( 7) 1.084866 2.183261 2.903085 2.881535 1.756263 1.759443 + H ( 8) 2.157405 1.088614 2.154765 3.508615 2.451948 2.539919 + H ( 9) 2.157039 1.088555 2.165168 2.848849 2.511294 3.062746 + H ( 10) 2.848849 2.165168 1.088555 2.157039 3.803630 2.641646 + H ( 11) 3.508615 2.154765 1.088614 2.157405 4.310425 3.798978 + H ( 12) 2.881535 2.903085 2.183261 1.084866 3.917640 3.025247 + H ( 13) 4.152444 3.522664 2.171770 1.086044 5.189157 4.299263 + H ( 14) 3.435889 2.816888 2.178012 1.086038 4.299263 4.007994 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064281 + H ( 9) 2.486054 1.750596 + H ( 10) 3.289796 2.469269 3.056517 + H ( 11) 3.874132 2.439961 2.469269 1.750596 + H ( 12) 2.389523 3.874132 3.289796 2.486054 3.064281 + H ( 13) 3.917640 4.310425 3.803630 2.511294 2.451948 1.756263 + H ( 14) 3.025247 3.798978 2.641646 3.062746 2.539919 1.759443 + H ( 13) + H ( 14) 1.759141 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000084 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3406357384 1.82e-01 + 2 -155.4404847718 1.09e-02 + 3 -155.4636718047 2.83e-03 + 4 -155.4651557633 3.45e-04 + 5 -155.4651767287 1.81e-05 + 6 -155.4651767993 2.32e-06 + 7 -155.4651768002 3.88e-07 + 8 -155.4651768003 5.82e-08 + 9 -155.4651768003 7.38e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4651768003 + Total energy in the final basis set = -155.4651768003 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0271 -0.9381 -0.8409 -0.7461 + -0.5963 -0.5875 -0.5465 -0.5064 -0.4979 -0.4750 -0.4300 -0.4239 + -0.4181 + -- Virtual -- + 0.6106 0.6212 0.6377 0.6826 0.6850 0.7188 0.7380 0.7542 + 0.7871 0.7883 0.8004 0.8123 0.8248 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179472 + 2 C -0.094559 + 3 C -0.094559 + 4 C -0.179472 + 5 H 0.057578 + 6 H 0.055915 + 7 H 0.057646 + 8 H 0.052095 + 9 H 0.050796 + 10 H 0.050796 + 11 H 0.052095 + 12 H 0.057646 + 13 H 0.057578 + 14 H 0.055915 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0376 + Tot 0.0376 + Quadrupole Moments (Debye-Ang) + XX -26.9376 XY -0.1619 YY -26.6650 + XZ 0.0000 YZ -0.0000 ZZ -26.9050 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7466 XYZ 0.5167 + YYZ -1.0693 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7427 + Hexadecapole Moments (Debye-Ang^3) + XXXX -263.0817 XXXY -44.2655 XXYY -62.3908 + XYYY -47.1721 YYYY -95.8465 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.1950 XYZZ -15.3460 YYZZ -36.7821 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -116.7272 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003034 0.0004287 -0.0004287 -0.0003034 0.0000771 -0.0000763 + 2 -0.0010573 0.0014690 -0.0014690 0.0010573 0.0001116 -0.0000946 + 3 -0.0006264 0.0007135 0.0007135 -0.0006265 -0.0001452 0.0001014 + 7 8 9 10 11 12 + 1 0.0001070 0.0000026 0.0000441 -0.0000441 -0.0000026 -0.0001070 + 2 0.0000921 -0.0000439 0.0001971 -0.0001971 0.0000439 -0.0000921 + 3 0.0000748 0.0000679 -0.0001859 -0.0001859 0.0000679 0.0000748 + 13 14 + 1 -0.0000771 0.0000763 + 2 -0.0001116 0.0000946 + 3 -0.0001452 0.0001014 + Max gradient component = 1.469E-03 + RMS gradient = 4.693E-04 + Gradient time: CPU 1.55 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3883089937 0.7349095046 -0.5284056908 + 2 C 0.7739902399 0.0174117400 0.6901412479 + 3 C -0.7739840802 -0.0173818409 0.6901418567 + 4 C -1.3883032495 -0.7349037595 -0.5283906501 + 5 H 2.4666404721 0.8046998374 -0.4196769777 + 6 H 0.9916011196 1.7414775638 -0.6228621627 + 7 H 1.1781398971 0.1986076144 -1.4477222959 + 8 H 1.1053190920 0.5163860896 1.5991661340 + 9 H 1.1540023110 -1.0019130404 0.7291177654 + 10 H -1.1539961380 1.0019437119 0.7290982985 + 11 H -1.1053126224 -0.5163381717 1.5991767463 + 12 H -1.1781344663 -0.1986200922 -1.4477179572 + 13 H -2.4666346908 -0.8046919369 -0.4196601860 + 14 H -0.9915954077 -1.7414736908 -0.6228273049 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465176800 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 60.000 60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.020082 0.044960 0.078271 0.081678 0.083670 0.107176 + 0.138144 0.160164 0.167817 0.191990 0.247694 0.284764 + 0.331657 0.350342 0.351487 0.352823 0.354778 0.386578 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000653 + Step Taken. Stepsize is 0.005894 + + Maximum Tolerance Cnvgd? + Gradient 0.000742 0.000300 NO + Displacement 0.003079 0.001200 NO + Energy change -0.000025 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.012385 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3864056507 0.7348238766 -0.5285507957 + 2 C 0.7733447583 0.0172775285 0.6902977793 + 3 C -0.7733385986 -0.0172476262 0.6902983852 + 4 C -1.3863999065 -0.7348181344 -0.5285357573 + 5 H 2.4647430947 0.8034805281 -0.4197569614 + 6 H 0.9906174751 1.7417844051 -0.6234650454 + 7 H 1.1753449372 0.1980219946 -1.4475239696 + 8 H 1.1053995169 0.5166313536 1.5988067988 + 9 H 1.1527768254 -1.0024248442 0.7299502354 + 10 H -1.1527706522 1.0024555322 0.7299307580 + 11 H -1.1053930474 -0.5165834427 1.5988174160 + 12 H -1.1753395063 -0.1980344685 -1.4475196435 + 13 H -2.4647373134 -0.8034726292 -0.4197401945 + 14 H -0.9906117633 -1.7417805441 -0.6234301818 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.14831468 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541528 + C ( 3) 2.591467 1.547069 + C ( 4) 3.138200 2.591467 1.541528 + H ( 5) 1.085984 2.170522 3.520084 4.148433 + H ( 6) 1.086106 2.178785 2.816329 3.434062 1.759249 + H ( 7) 1.084995 2.182786 2.900688 2.877024 1.756540 1.759659 + H ( 8) 2.156901 1.088579 2.154082 3.507246 2.450448 2.540210 + H ( 9) 2.157879 1.088730 2.163808 2.846545 2.510852 3.064101 + H ( 10) 2.846545 2.163808 1.088730 2.157879 3.801023 2.640530 + H ( 11) 3.507246 2.154082 1.088579 2.156901 4.308490 3.798950 + H ( 12) 2.877024 2.900688 2.182786 1.084995 3.912739 3.022140 + H ( 13) 4.148433 3.520084 2.170522 1.085984 5.184793 4.296430 + H ( 14) 3.434062 2.816329 2.178785 1.086106 4.296430 4.007555 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063745 + H ( 9) 2.486559 1.750625 + H ( 10) 3.287635 2.467854 3.055339 + H ( 11) 3.872031 2.440315 2.467854 1.750625 + H ( 12) 2.383816 3.872031 3.287635 2.486559 3.063745 + H ( 13) 3.912739 4.308490 3.801023 2.510852 2.450448 1.756540 + H ( 14) 3.022140 3.798950 2.640530 3.064101 2.540210 1.759659 + H ( 13) + H ( 14) 1.759249 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000084 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3426948183 1.82e-01 + 2 -155.4404951362 1.09e-02 + 3 -155.4636758641 2.83e-03 + 4 -155.4651586947 3.45e-04 + 5 -155.4651796881 1.80e-05 + 6 -155.4651797583 2.30e-06 + 7 -155.4651797593 3.85e-07 + 8 -155.4651797593 5.74e-08 + 9 -155.4651797593 7.30e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4651797593 + Total energy in the final basis set = -155.4651797593 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0274 -0.9381 -0.8410 -0.7460 + -0.5963 -0.5878 -0.5465 -0.5063 -0.4979 -0.4751 -0.4301 -0.4237 + -0.4181 + -- Virtual -- + 0.6110 0.6211 0.6382 0.6827 0.6847 0.7188 0.7378 0.7544 + 0.7871 0.7886 0.8005 0.8125 0.8250 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179419 + 2 C -0.094566 + 3 C -0.094566 + 4 C -0.179419 + 5 H 0.057555 + 6 H 0.055940 + 7 H 0.057626 + 8 H 0.052076 + 9 H 0.050790 + 10 H 0.050790 + 11 H 0.052076 + 12 H 0.057626 + 13 H 0.057555 + 14 H 0.055940 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0375 + Tot 0.0375 + Quadrupole Moments (Debye-Ang) + XX -26.9447 XY -0.1624 YY -26.6603 + XZ 0.0000 YZ -0.0000 ZZ -26.9073 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7390 XYZ 0.5169 + YYZ -1.0700 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7439 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.5830 XXXY -44.2091 XXYY -62.3019 + XYYY -47.0888 YYYY -95.8150 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.1173 XYZZ -15.3219 YYZZ -36.7781 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -116.7681 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000042 -0.0001404 0.0001404 0.0000042 0.0000018 -0.0000225 + 2 -0.0007818 0.0014751 -0.0014751 0.0007818 0.0000239 0.0000087 + 3 -0.0004385 0.0004600 0.0004600 -0.0004386 0.0000223 -0.0000248 + 7 8 9 10 11 12 + 1 0.0000049 0.0000179 -0.0000612 0.0000612 -0.0000179 -0.0000049 + 2 -0.0000313 -0.0000280 -0.0000247 0.0000247 0.0000280 0.0000313 + 3 0.0000075 0.0000106 -0.0000370 -0.0000370 0.0000106 0.0000075 + 13 14 + 1 -0.0000018 0.0000225 + 2 -0.0000239 -0.0000087 + 3 0.0000223 -0.0000248 + Max gradient component = 1.475E-03 + RMS gradient = 3.916E-04 + Gradient time: CPU 1.34 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3864056507 0.7348238766 -0.5285507957 + 2 C 0.7733447583 0.0172775285 0.6902977793 + 3 C -0.7733385986 -0.0172476262 0.6902983852 + 4 C -1.3863999065 -0.7348181344 -0.5285357573 + 5 H 2.4647430947 0.8034805281 -0.4197569614 + 6 H 0.9906174751 1.7417844051 -0.6234650454 + 7 H 1.1753449372 0.1980219946 -1.4475239696 + 8 H 1.1053995169 0.5166313536 1.5988067988 + 9 H 1.1527768254 -1.0024248442 0.7299502354 + 10 H -1.1527706522 1.0024555322 0.7299307580 + 11 H -1.1053930474 -0.5165834427 1.5988174160 + 12 H -1.1753395063 -0.1980344685 -1.4475196435 + 13 H -2.4647373134 -0.8034726292 -0.4197401945 + 14 H -0.9906117633 -1.7417805441 -0.6234301818 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465179759 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 60.000 60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019571 0.042682 0.078250 0.081471 0.083731 0.107257 + 0.139443 0.160232 0.166000 0.198209 0.249262 0.284691 + 0.343232 0.350416 0.351184 0.352889 0.355306 0.425785 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000034 + Step Taken. Stepsize is 0.002620 + + Maximum Tolerance Cnvgd? + Gradient 0.000122 0.000300 YES + Displacement 0.002133 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002638 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3866541810 0.7348255153 -0.5285930380 + 2 C 0.7734641539 0.0172861499 0.6902300665 + 3 C -0.7734579942 -0.0172562490 0.6902306726 + 4 C -1.3866484369 -0.7348197739 -0.5285779995 + 5 H 2.4649696440 0.8033879713 -0.4196708470 + 6 H 0.9909625197 1.7418110335 -0.6234229689 + 7 H 1.1756977961 0.1982159998 -1.4477052031 + 8 H 1.1053461369 0.5169991231 1.5986027455 + 9 H 1.1531984629 -1.0022985422 0.7303172800 + 10 H -1.1531922895 1.0023292375 0.7302978052 + 11 H -1.1053396675 -0.5169512163 1.5986133699 + 12 H -1.1756923653 -0.1982284772 -1.4477008731 + 13 H -2.4649638627 -0.8033800708 -0.4196540818 + 14 H -0.9909568080 -1.7418071716 -0.6233881046 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.14000638 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541556 + C ( 3) 2.591764 1.547308 + C ( 4) 3.138641 2.591764 1.541556 + H ( 5) 1.085969 2.170490 3.520334 4.148844 + H ( 6) 1.086087 2.178756 2.816591 3.434491 1.759219 + H ( 7) 1.084997 2.182956 2.901104 2.877667 1.756505 1.759618 + H ( 8) 2.156744 1.088577 2.154176 3.507419 2.450311 2.539812 + H ( 9) 2.157998 1.088742 2.164237 2.847312 2.510721 3.064159 + H ( 10) 2.847312 2.164237 1.088742 2.157998 3.801723 2.641362 + H ( 11) 3.507419 2.154176 1.088577 2.156744 4.308582 3.799202 + H ( 12) 2.877667 2.901104 2.182956 1.084997 3.913375 3.022843 + H ( 13) 4.148844 3.520334 2.170490 1.085969 5.185166 4.296853 + H ( 14) 3.434491 2.816591 2.178756 1.086087 4.296853 4.007942 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063750 + H ( 9) 2.487071 1.750564 + H ( 10) 3.288468 2.467893 3.055809 + H ( 11) 3.872293 2.440530 2.467893 1.750564 + H ( 12) 2.384576 3.872293 3.288468 2.487071 3.063750 + H ( 13) 3.913375 4.308582 3.801723 2.510721 2.450311 1.756505 + H ( 14) 3.022843 3.799202 2.641362 3.064159 2.539812 1.759618 + H ( 13) + H ( 14) 1.759219 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000084 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3423109898 1.82e-01 + 2 -155.4404942036 1.09e-02 + 3 -155.4636758814 2.83e-03 + 4 -155.4651589151 3.45e-04 + 5 -155.4651799094 1.80e-05 + 6 -155.4651799797 2.30e-06 + 7 -155.4651799806 3.85e-07 + 8 -155.4651799806 5.75e-08 + 9 -155.4651799807 7.30e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4651799807 + Total energy in the final basis set = -155.4651799807 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0273 -0.9381 -0.8409 -0.7460 + -0.5963 -0.5877 -0.5465 -0.5063 -0.4979 -0.4751 -0.4301 -0.4237 + -0.4181 + -- Virtual -- + 0.6110 0.6211 0.6381 0.6827 0.6847 0.7188 0.7378 0.7543 + 0.7872 0.7885 0.8005 0.8125 0.8250 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179431 + 2 C -0.094557 + 3 C -0.094557 + 4 C -0.179431 + 5 H 0.057556 + 6 H 0.055946 + 7 H 0.057622 + 8 H 0.052069 + 9 H 0.050795 + 10 H 0.050795 + 11 H 0.052069 + 12 H 0.057622 + 13 H 0.057556 + 14 H 0.055946 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0376 + Tot 0.0376 + Quadrupole Moments (Debye-Ang) + XX -26.9437 XY -0.1627 YY -26.6602 + XZ 0.0000 YZ -0.0000 ZZ -26.9073 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7372 XYZ 0.5161 + YYZ -1.0681 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7437 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.6636 XXXY -44.2226 XXYY -62.3150 + XYYY -47.0986 YYYY -95.8163 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.1307 XYZZ -15.3260 YYZZ -36.7772 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -116.7699 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000141 -0.0000106 0.0000106 -0.0000141 -0.0000125 -0.0000170 + 2 -0.0007565 0.0013888 -0.0013888 0.0007565 0.0000203 -0.0000082 + 3 -0.0004378 0.0004591 0.0004592 -0.0004378 0.0000203 -0.0000238 + 7 8 9 10 11 12 + 1 0.0000167 0.0000218 -0.0000154 0.0000154 -0.0000218 -0.0000167 + 2 -0.0000159 -0.0000214 -0.0000211 0.0000211 0.0000214 0.0000159 + 3 -0.0000024 -0.0000038 -0.0000116 -0.0000116 -0.0000038 -0.0000024 + 13 14 + 1 0.0000125 0.0000170 + 2 -0.0000203 0.0000082 + 3 0.0000203 -0.0000238 + Max gradient component = 1.389E-03 + RMS gradient = 3.721E-04 + Gradient time: CPU 1.47 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3866541810 0.7348255153 -0.5285930380 + 2 C 0.7734641539 0.0172861499 0.6902300665 + 3 C -0.7734579942 -0.0172562490 0.6902306726 + 4 C -1.3866484369 -0.7348197739 -0.5285779995 + 5 H 2.4649696440 0.8033879713 -0.4196708470 + 6 H 0.9909625197 1.7418110335 -0.6234229689 + 7 H 1.1756977961 0.1982159998 -1.4477052031 + 8 H 1.1053461369 0.5169991231 1.5986027455 + 9 H 1.1531984629 -1.0022985422 0.7303172800 + 10 H -1.1531922895 1.0023292375 0.7302978052 + 11 H -1.1053396675 -0.5169512163 1.5986133699 + 12 H -1.1756923653 -0.1982284772 -1.4477008731 + 13 H -2.4649638627 -0.8033800708 -0.4196540818 + 14 H -0.9909568080 -1.7418071716 -0.6233881046 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465179981 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 60.000 60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015984 0.028470 0.079212 0.081463 0.083725 0.108675 + 0.139992 0.160847 0.171133 0.192706 0.262308 0.284874 + 0.349409 0.350797 0.351968 0.354555 0.364209 0.466292 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000025 + Step Taken. Stepsize is 0.003524 + + Maximum Tolerance Cnvgd? + Gradient 0.000049 0.000300 YES + Displacement 0.002895 0.001200 NO + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541556 + C ( 3) 2.591764 1.547308 + C ( 4) 3.138641 2.591764 1.541556 + H ( 5) 1.085969 2.170490 3.520334 4.148844 + H ( 6) 1.086087 2.178756 2.816591 3.434491 1.759219 + H ( 7) 1.084997 2.182956 2.901104 2.877667 1.756505 1.759618 + H ( 8) 2.156744 1.088577 2.154176 3.507419 2.450311 2.539812 + H ( 9) 2.157998 1.088742 2.164237 2.847312 2.510721 3.064159 + H ( 10) 2.847312 2.164237 1.088742 2.157998 3.801723 2.641362 + H ( 11) 3.507419 2.154176 1.088577 2.156744 4.308582 3.799202 + H ( 12) 2.877667 2.901104 2.182956 1.084997 3.913375 3.022843 + H ( 13) 4.148844 3.520334 2.170490 1.085969 5.185166 4.296853 + H ( 14) 3.434491 2.816591 2.178756 1.086087 4.296853 4.007942 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063750 + H ( 9) 2.487071 1.750564 + H ( 10) 3.288468 2.467893 3.055809 + H ( 11) 3.872293 2.440530 2.467893 1.750564 + H ( 12) 2.384576 3.872293 3.288468 2.487071 3.063750 + H ( 13) 3.913375 4.308582 3.801723 2.510721 2.450311 1.756505 + H ( 14) 3.022843 3.799202 2.641362 3.064159 2.539812 1.759618 + H ( 13) + H ( 14) 1.759219 + + Final energy is -155.465179980657 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3866541810 0.7348255153 -0.5285930380 + 2 C 0.7734641539 0.0172861499 0.6902300665 + 3 C -0.7734579942 -0.0172562490 0.6902306726 + 4 C -1.3866484369 -0.7348197739 -0.5285779995 + 5 H 2.4649696440 0.8033879713 -0.4196708470 + 6 H 0.9909625197 1.7418110335 -0.6234229689 + 7 H 1.1756977961 0.1982159998 -1.4477052031 + 8 H 1.1053461369 0.5169991231 1.5986027455 + 9 H 1.1531984629 -1.0022985422 0.7303172800 + 10 H -1.1531922895 1.0023292375 0.7302978052 + 11 H -1.1053396675 -0.5169512163 1.5986133699 + 12 H -1.1756923653 -0.1982284772 -1.4477008731 + 13 H -2.4649638627 -0.8033800708 -0.4196540818 + 14 H -0.9909568080 -1.7418071716 -0.6233881046 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088577 +H 1 1.088742 2 107.027595 +C 1 1.541556 2 108.954455 3 -117.773352 0 +H 4 1.084997 1 111.236482 2 173.301888 0 +H 4 1.085969 1 110.185198 2 53.542705 0 +H 4 1.086087 1 110.834996 2 -66.164056 0 +C 1 1.547308 2 108.363747 3 117.572791 0 +H 8 1.088577 1 108.363747 2 -56.898782 0 +H 8 1.088742 1 109.134674 2 59.317614 0 +C 8 1.541556 1 114.083387 2 -178.449393 0 +H 11 1.084997 8 111.236482 1 -65.474459 0 +H 11 1.085969 8 110.185198 1 174.766357 0 +H 11 1.086087 8 110.834996 1 55.059597 0 +$end + +PES scan, value: 60.0000 energy: -155.4651799807 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541556 + C ( 3) 2.591764 1.547308 + C ( 4) 3.138641 2.591764 1.541556 + H ( 5) 1.085969 2.170490 3.520334 4.148844 + H ( 6) 1.086087 2.178756 2.816591 3.434491 1.759219 + H ( 7) 1.084997 2.182956 2.901104 2.877667 1.756505 1.759618 + H ( 8) 2.156744 1.088577 2.154176 3.507419 2.450311 2.539812 + H ( 9) 2.157998 1.088742 2.164237 2.847312 2.510721 3.064159 + H ( 10) 2.847312 2.164237 1.088742 2.157998 3.801723 2.641362 + H ( 11) 3.507419 2.154176 1.088577 2.156744 4.308582 3.799202 + H ( 12) 2.877667 2.901104 2.182956 1.084997 3.913375 3.022843 + H ( 13) 4.148844 3.520334 2.170490 1.085969 5.185166 4.296853 + H ( 14) 3.434491 2.816591 2.178756 1.086087 4.296853 4.007942 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063750 + H ( 9) 2.487071 1.750564 + H ( 10) 3.288468 2.467893 3.055809 + H ( 11) 3.872293 2.440530 2.467893 1.750564 + H ( 12) 2.384576 3.872293 3.288468 2.487071 3.063750 + H ( 13) 3.913375 4.308582 3.801723 2.510721 2.450311 1.756505 + H ( 14) 3.022843 3.799202 2.641362 3.064159 2.539812 1.759618 + H ( 13) + H ( 14) 1.759219 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000084 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3423109982 1.82e-01 + 2 -155.4404942121 1.09e-02 + 3 -155.4636758898 2.83e-03 + 4 -155.4651589236 3.45e-04 + 5 -155.4651799178 1.80e-05 + 6 -155.4651799881 2.30e-06 + 7 -155.4651799890 3.85e-07 + 8 -155.4651799891 5.75e-08 + 9 -155.4651799891 7.30e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.48s wall 1.00s + SCF energy in the final basis set = -155.4651799891 + Total energy in the final basis set = -155.4651799891 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0273 -0.9381 -0.8409 -0.7460 + -0.5963 -0.5877 -0.5465 -0.5063 -0.4979 -0.4751 -0.4301 -0.4237 + -0.4181 + -- Virtual -- + 0.6110 0.6211 0.6381 0.6827 0.6847 0.7188 0.7378 0.7543 + 0.7872 0.7885 0.8005 0.8125 0.8250 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179431 + 2 C -0.094557 + 3 C -0.094557 + 4 C -0.179431 + 5 H 0.057556 + 6 H 0.055946 + 7 H 0.057622 + 8 H 0.052069 + 9 H 0.050795 + 10 H 0.050795 + 11 H 0.052069 + 12 H 0.057622 + 13 H 0.057556 + 14 H 0.055946 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0376 + Tot 0.0376 + Quadrupole Moments (Debye-Ang) + XX -26.9437 XY -0.1627 YY -26.6602 + XZ 0.0000 YZ -0.0000 ZZ -26.9073 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7372 XYZ 0.5161 + YYZ -1.0681 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7437 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.6636 XXXY -44.2226 XXYY -62.3150 + XYYY -47.0986 YYYY -95.8163 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.1307 XYZZ -15.3260 YYZZ -36.7772 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -116.7699 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000141 -0.0000106 0.0000106 -0.0000141 -0.0000125 -0.0000170 + 2 -0.0007565 0.0013888 -0.0013888 0.0007565 0.0000203 -0.0000082 + 3 -0.0004378 0.0004591 0.0004592 -0.0004378 0.0000203 -0.0000238 + 7 8 9 10 11 12 + 1 0.0000167 0.0000218 -0.0000154 0.0000154 -0.0000218 -0.0000167 + 2 -0.0000159 -0.0000214 -0.0000211 0.0000211 0.0000214 0.0000159 + 3 -0.0000024 -0.0000038 -0.0000116 -0.0000116 -0.0000038 -0.0000024 + 13 14 + 1 0.0000125 0.0000170 + 2 -0.0000203 0.0000082 + 3 0.0000203 -0.0000238 + Max gradient component = 1.389E-03 + RMS gradient = 3.721E-04 + Gradient time: CPU 1.53 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3866541810 0.7348255153 -0.5285930380 + 2 C 0.7734641539 0.0172861499 0.6902300665 + 3 C -0.7734579942 -0.0172562490 0.6902306726 + 4 C -1.3866484369 -0.7348197739 -0.5285779995 + 5 H 2.4649696440 0.8033879713 -0.4196708470 + 6 H 0.9909625197 1.7418110335 -0.6234229689 + 7 H 1.1756977961 0.1982159998 -1.4477052031 + 8 H 1.1053461369 0.5169991231 1.5986027455 + 9 H 1.1531984629 -1.0022985422 0.7303172800 + 10 H -1.1531922895 1.0023292375 0.7302978052 + 11 H -1.1053396675 -0.5169512163 1.5986133699 + 12 H -1.1756923653 -0.1982284772 -1.4477008731 + 13 H -2.4649638627 -0.8033800708 -0.4196540818 + 14 H -0.9909568080 -1.7418071716 -0.6233881046 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465179989 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 60.000 75.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053370 0.078179 0.082857 + 0.082857 0.083675 0.083675 0.105191 0.122205 0.160000 + 0.160000 0.160000 0.160000 0.160000 0.160000 0.219895 + 0.219895 0.278813 0.283816 0.283816 0.349585 0.349585 + 0.349776 0.349776 0.352688 0.352688 0.352826 0.352826 + 0.353972 0.353972 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03402528 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03233709 + Step Taken. Stepsize is 0.253382 + + Maximum Tolerance Cnvgd? + Gradient 0.261799 0.000300 NO + Displacement 0.253380 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.864839 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4297639762 0.8024162416 -0.4972683079 + 2 C 0.7731604293 -0.0274570718 0.6237087463 + 3 C -0.7731542923 0.0274856540 0.6237084654 + 4 C -1.4297582214 -0.8024098792 -0.4972519149 + 5 H 2.5062923981 0.8349485187 -0.3580399679 + 6 H 1.0564527644 1.8223150700 -0.4920135208 + 7 H 1.2305352187 0.3719798306 -1.4730921128 + 8 H 1.1337093791 0.4536299882 1.5312209546 + 9 H 1.0866696306 -1.0692358482 0.6652404473 + 10 H -1.0866634794 1.0692652535 0.6652196231 + 11 H -1.1337029326 -0.4535834171 1.5312303325 + 12 H -1.2305297965 -0.3719928112 -1.4730843197 + 13 H -2.5062865958 -0.8349393965 -0.3580225631 + 14 H -1.0564470079 -1.8223086033 -0.4919770385 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.65166277 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541560 + C ( 3) 2.590358 1.547291 + C ( 4) 3.279075 2.590358 1.541560 + H ( 5) 1.085982 2.170558 3.517186 4.265304 + H ( 6) 1.086086 2.178703 2.795301 3.615308 1.759226 + H ( 7) 1.084988 2.182960 2.920620 3.067347 1.756484 1.759628 + H ( 8) 2.079440 1.088586 2.154369 3.501957 2.366156 2.443920 + H ( 9) 2.229848 1.088722 2.159506 2.784779 2.586184 3.114678 + H ( 10) 2.784779 2.159506 1.088722 2.229848 3.743167 2.549357 + H ( 11) 3.501957 2.154369 1.088586 2.079440 4.298747 3.751001 + H ( 12) 3.067347 2.920620 2.182960 1.084988 4.082141 3.317797 + H ( 13) 4.265304 3.517186 2.170558 1.085982 5.283415 4.446579 + H ( 14) 3.615308 2.795301 2.178703 1.086086 4.446579 4.212793 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.006982 + H ( 9) 2.582686 1.752500 + H ( 10) 3.229240 2.461508 3.049027 + H ( 11) 3.911155 2.442170 2.461508 1.752500 + H ( 12) 2.571057 3.911155 3.229240 2.582686 3.006982 + H ( 13) 4.082141 4.298747 3.743167 2.586184 2.366156 1.756484 + H ( 14) 3.317797 3.751001 2.549357 3.114678 2.443920 1.759628 + H ( 13) + H ( 14) 1.759226 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000043 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3442027914 1.82e-01 + 2 -155.4359868908 1.09e-02 + 3 -155.4591747164 2.83e-03 + 4 -155.4606620724 3.43e-04 + 5 -155.4606828617 1.81e-05 + 6 -155.4606829323 2.43e-06 + 7 -155.4606829334 4.03e-07 + 8 -155.4606829334 6.23e-08 + 9 -155.4606829334 7.56e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.07s wall 0.00s + SCF energy in the final basis set = -155.4606829334 + Total energy in the final basis set = -155.4606829334 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0380 -11.0377 -11.0315 -11.0315 -1.0270 -0.9401 -0.8384 -0.7471 + -0.5979 -0.5870 -0.5455 -0.5104 -0.4874 -0.4816 -0.4412 -0.4170 + -0.4110 + -- Virtual -- + 0.6051 0.6086 0.6495 0.6804 0.6998 0.7043 0.7378 0.7569 + 0.7852 0.7876 0.8002 0.8053 0.8378 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178557 + 2 C -0.095491 + 3 C -0.095491 + 4 C -0.178557 + 5 H 0.057533 + 6 H 0.057821 + 7 H 0.055186 + 8 H 0.050391 + 9 H 0.053117 + 10 H 0.053117 + 11 H 0.050391 + 12 H 0.055186 + 13 H 0.057533 + 14 H 0.057821 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0700 + Tot 0.0700 + Quadrupole Moments (Debye-Ang) + XX -26.9566 XY -0.0636 YY -26.4407 + XZ 0.0000 YZ -0.0000 ZZ -27.0762 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2527 XYZ 0.4972 + YYZ -0.4927 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.3696 + Hexadecapole Moments (Debye-Ang^3) + XXXX -273.1809 XXXY -49.0126 XXYY -65.9410 + XYYY -51.8688 YYYY -105.3349 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -66.1555 XYZZ -17.0344 YYZZ -37.1273 + XZZZ 0.0005 YZZZ 0.0000 ZZZZ -106.3607 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003417 0.0007584 -0.0007584 0.0003417 0.0000271 0.0010072 + 2 0.0128258 -0.0172161 0.0172158 -0.0128256 0.0001282 0.0010548 + 3 0.0103367 -0.0118335 -0.0118339 0.0103370 0.0001243 -0.0017749 + 7 8 9 10 11 12 + 1 -0.0004336 0.0051001 -0.0056071 0.0056071 -0.0051001 0.0004336 + 2 -0.0014212 0.0070807 -0.0027889 0.0027890 -0.0070808 0.0014212 + 3 0.0021064 -0.0072935 0.0083345 0.0083345 -0.0072933 0.0021063 + 13 14 + 1 -0.0000271 -0.0010072 + 2 -0.0001282 -0.0010548 + 3 0.0001243 -0.0017749 + Max gradient component = 1.722E-02 + RMS gradient = 6.756E-03 + Gradient time: CPU 1.52 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4297639762 0.8024162416 -0.4972683079 + 2 C 0.7731604293 -0.0274570718 0.6237087463 + 3 C -0.7731542923 0.0274856540 0.6237084654 + 4 C -1.4297582214 -0.8024098792 -0.4972519149 + 5 H 2.5062923981 0.8349485187 -0.3580399679 + 6 H 1.0564527644 1.8223150700 -0.4920135208 + 7 H 1.2305352187 0.3719798306 -1.4730921128 + 8 H 1.1337093791 0.4536299882 1.5312209546 + 9 H 1.0866696306 -1.0692358482 0.6652404473 + 10 H -1.0866634794 1.0692652535 0.6652196231 + 11 H -1.1337029326 -0.4535834171 1.5312303325 + 12 H -1.2305297965 -0.3719928112 -1.4730843197 + 13 H -2.5062865958 -0.8349393965 -0.3580225631 + 14 H -1.0564470079 -1.8223086033 -0.4919770385 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460682933 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 74.518 75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 29 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.927486 0.045016 0.060035 0.078184 0.078188 0.082857 + 0.082886 0.083675 0.084036 0.105193 0.105197 0.147678 + 0.160000 0.178479 0.219895 0.223531 0.278848 0.284072 + 0.349585 0.349676 0.349776 0.350402 0.352688 0.352779 + 0.352826 0.352828 0.353972 0.354462 1.088175 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00064946 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00399729 + Step Taken. Stepsize is 0.167481 + + Maximum Tolerance Cnvgd? + Gradient 0.029206 0.000300 NO + Displacement 0.132567 0.001200 NO + Energy change 0.004497 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.174275 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4275236331 0.7979829612 -0.4977610236 + 2 C 0.7725529623 -0.0343842451 0.6239499898 + 3 C -0.7725468251 0.0344128322 0.6239495713 + 4 C -1.4275178784 -0.7979766087 -0.4977447192 + 5 H 2.5042782949 0.8312586146 -0.3607984244 + 6 H 1.0482174305 1.8146618269 -0.4712379704 + 7 H 1.2289531497 0.3866429121 -1.4832788393 + 8 H 1.1140821112 0.4203432909 1.5536573796 + 9 H 1.1060870751 -1.0692467164 0.6352255393 + 10 H -1.1060809341 1.0692755267 0.6352047215 + 11 H -1.1140756570 -0.4202962750 1.5536660911 + 12 H -1.2289477310 -0.3866560947 -1.4832707561 + 13 H -2.5042724935 -0.8312495470 -0.3607810934 + 14 H -1.0482116668 -1.8146549484 -0.4712016426 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.68852616 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542743 + C ( 3) 2.584876 1.546631 + C ( 4) 3.270833 2.584876 1.542743 + H ( 5) 1.085940 2.172082 3.513157 4.258190 + H ( 6) 1.085455 2.166656 2.771986 3.599423 1.760509 + H ( 7) 1.086221 2.196811 2.927538 3.071065 1.756160 1.759582 + H ( 8) 2.109307 1.089851 2.138380 3.486013 2.401382 2.459403 + H ( 9) 2.207607 1.087342 2.178866 2.788613 2.561039 3.089424 + H ( 10) 2.788613 2.178866 1.087342 2.207607 3.752781 2.533933 + H ( 11) 3.486013 2.138380 1.089851 2.109307 4.280660 3.710901 + H ( 12) 3.071065 2.927538 2.196811 1.086221 4.084145 3.324980 + H ( 13) 4.258190 3.513157 2.172082 1.085940 5.277264 4.430940 + H ( 14) 3.599423 2.771986 2.166656 1.085455 4.430940 4.191295 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.039295 + H ( 9) 2.573475 1.749988 + H ( 10) 3.225887 2.488733 3.076843 + H ( 11) 3.919690 2.381462 2.488733 1.749988 + H ( 12) 2.576678 3.919690 3.225887 2.573475 3.039295 + H ( 13) 4.084145 4.280660 3.752781 2.561039 2.401382 1.756160 + H ( 14) 3.324980 3.710901 2.533933 3.089424 2.459403 1.759582 + H ( 13) + H ( 14) 1.760509 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3401539750 1.82e-01 + 2 -155.4383028901 1.09e-02 + 3 -155.4614640574 2.83e-03 + 4 -155.4629506518 3.45e-04 + 5 -155.4629716065 1.80e-05 + 6 -155.4629716756 2.44e-06 + 7 -155.4629716767 3.76e-07 + 8 -155.4629716767 5.51e-08 + 9 -155.4629716767 7.19e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.05s wall 0.00s + SCF energy in the final basis set = -155.4629716767 + Total energy in the final basis set = -155.4629716767 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0311 -11.0311 -1.0270 -0.9391 -0.8383 -0.7481 + -0.5959 -0.5858 -0.5473 -0.5096 -0.4912 -0.4775 -0.4399 -0.4159 + -0.4156 + -- Virtual -- + 0.6123 0.6144 0.6387 0.6850 0.6917 0.7074 0.7388 0.7519 + 0.7840 0.7896 0.7989 0.8111 0.8337 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178608 + 2 C -0.094900 + 3 C -0.094900 + 4 C -0.178608 + 5 H 0.057139 + 6 H 0.057039 + 7 H 0.055608 + 8 H 0.050379 + 9 H 0.053344 + 10 H 0.053344 + 11 H 0.050379 + 12 H 0.055608 + 13 H 0.057139 + 14 H 0.057039 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0731 + Tot 0.0731 + Quadrupole Moments (Debye-Ang) + XX -26.9799 XY -0.1712 YY -26.5597 + XZ 0.0000 YZ -0.0000 ZZ -26.9604 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3499 XYZ 0.4729 + YYZ -0.5000 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.2735 + Hexadecapole Moments (Debye-Ang^3) + XXXX -272.6130 XXXY -48.6170 XXYY -65.8422 + XYYY -51.4101 YYYY -104.9673 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -66.0407 XYZZ -16.7645 YYZZ -37.2327 + XZZZ 0.0005 YZZZ 0.0000 ZZZZ -105.9842 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005577 -0.0005808 0.0005808 0.0005577 -0.0000863 -0.0003851 + 2 0.0076241 -0.0194281 0.0194280 -0.0076240 -0.0002027 -0.0003002 + 3 0.0051907 -0.0079137 -0.0079141 0.0051909 0.0001320 -0.0000067 + 7 8 9 10 11 12 + 1 0.0007618 0.0009597 -0.0007057 0.0007057 -0.0009597 -0.0007618 + 2 0.0000345 0.0048537 -0.0002216 0.0002217 -0.0048538 -0.0000345 + 3 -0.0004170 -0.0025844 0.0055992 0.0055992 -0.0025843 -0.0004170 + 13 14 + 1 0.0000863 0.0003851 + 2 0.0002027 0.0003002 + 3 0.0001320 -0.0000067 + Max gradient component = 1.943E-02 + RMS gradient = 5.300E-03 + Gradient time: CPU 1.57 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4275236331 0.7979829612 -0.4977610236 + 2 C 0.7725529623 -0.0343842451 0.6239499898 + 3 C -0.7725468251 0.0344128322 0.6239495713 + 4 C -1.4275178784 -0.7979766087 -0.4977447192 + 5 H 2.5042782949 0.8312586146 -0.3607984244 + 6 H 1.0482174305 1.8146618269 -0.4712379704 + 7 H 1.2289531497 0.3866429121 -1.4832788393 + 8 H 1.1140821112 0.4203432909 1.5536573796 + 9 H 1.1060870751 -1.0692467164 0.6352255393 + 10 H -1.1060809341 1.0692755267 0.6352047215 + 11 H -1.1140756570 -0.4202962750 1.5536660911 + 12 H -1.2289477310 -0.3866560947 -1.4832707561 + 13 H -2.5042724935 -0.8312495470 -0.3607810934 + 14 H -1.0482116668 -1.8146549484 -0.4712016426 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462971677 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 74.998 75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 29 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.916666 0.033471 0.045125 0.078173 0.078184 0.082824 + 0.082857 0.084234 0.105193 0.105193 0.137051 0.159911 + 0.160000 0.196280 0.219895 0.251044 0.279276 0.286363 + 0.349585 0.349653 0.349776 0.351173 0.352688 0.352817 + 0.352826 0.353000 0.353972 0.358808 1.107979 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000003 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00237217 + Step Taken. Stepsize is 0.254236 + + Maximum Tolerance Cnvgd? + Gradient 0.007090 0.000300 NO + Displacement 0.178502 0.001200 NO + Energy change -0.002289 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.219524 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4290635654 0.8073408378 -0.4921800336 + 2 C 0.7731470040 -0.0278312359 0.6263441238 + 3 C -0.7731408660 0.0278598704 0.6263438354 + 4 C -1.4290578089 -0.8073343746 -0.4921635432 + 5 H 2.5079903027 0.8280060077 -0.3691666746 + 6 H 1.0644512313 1.8292828938 -0.4536793799 + 7 H 1.2088969842 0.4049132225 -1.4763686573 + 8 H 1.1094568900 0.3802734076 1.5791452483 + 9 H 1.1147726004 -1.0590069158 0.5856618676 + 10 H -1.1147664764 1.0590347437 0.5856412557 + 11 H -1.1094504272 -0.3802258865 1.5791531639 + 12 H -1.2088915631 -0.4049262681 -1.4763602187 + 13 H -2.5079845042 -0.8279971060 -0.3691494068 + 14 H -1.0644454616 -1.8292756673 -0.4536427568 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.62852335 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542347 + C ( 3) 2.590056 1.547290 + C ( 4) 3.282687 2.590056 1.542347 + H ( 5) 1.086113 2.175587 3.520951 4.264952 + H ( 6) 1.085721 2.167990 2.790756 3.629162 1.758836 + H ( 7) 1.085840 2.190559 2.914111 3.065454 1.758564 1.759428 + H ( 8) 2.138907 1.089717 2.139205 3.484937 2.439729 2.496804 + H ( 9) 2.178021 1.087054 2.178796 2.774188 2.532503 3.070013 + H ( 10) 2.774188 2.178796 1.087054 2.178021 3.753585 2.534257 + H ( 11) 3.484937 2.139205 1.089717 2.138907 4.282715 3.706776 + H ( 12) 3.065454 2.914111 2.190559 1.085840 4.069547 3.347485 + H ( 13) 4.264952 3.520951 2.175587 1.086113 5.282267 4.453154 + H ( 14) 3.629162 2.790756 2.167990 1.085721 4.453154 4.232877 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.057231 + H ( 9) 2.530591 1.748875 + H ( 10) 3.174771 2.528821 3.075215 + H ( 11) 3.915021 2.345615 2.528821 1.748875 + H ( 12) 2.549812 3.915021 3.174771 2.530591 3.057231 + H ( 13) 4.069547 4.282715 3.753585 2.532503 2.439729 1.758564 + H ( 14) 3.347485 3.706776 2.534257 3.070013 2.496804 1.759428 + H ( 13) + H ( 14) 1.758836 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000043 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3398344984 1.82e-01 + 2 -155.4398771160 1.09e-02 + 3 -155.4630369318 2.83e-03 + 4 -155.4645220936 3.44e-04 + 5 -155.4645429803 1.80e-05 + 6 -155.4645430497 2.51e-06 + 7 -155.4645430508 3.85e-07 + 8 -155.4645430509 5.85e-08 + 9 -155.4645430509 7.44e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.33s wall 0.00s + SCF energy in the final basis set = -155.4645430509 + Total energy in the final basis set = -155.4645430509 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0387 -11.0384 -11.0311 -11.0311 -1.0268 -0.9392 -0.8384 -0.7486 + -0.5930 -0.5873 -0.5482 -0.5103 -0.4934 -0.4752 -0.4360 -0.4198 + -0.4164 + -- Virtual -- + 0.6118 0.6164 0.6365 0.6863 0.6902 0.7097 0.7391 0.7528 + 0.7853 0.7914 0.7980 0.8173 0.8245 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178832 + 2 C -0.094816 + 3 C -0.094816 + 4 C -0.178832 + 5 H 0.057422 + 6 H 0.056336 + 7 H 0.056305 + 8 H 0.051021 + 9 H 0.052565 + 10 H 0.052565 + 11 H 0.051021 + 12 H 0.056305 + 13 H 0.057422 + 14 H 0.056336 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0577 + Tot 0.0577 + Quadrupole Moments (Debye-Ang) + XX -26.9591 XY -0.1949 YY -26.6661 + XZ 0.0000 YZ -0.0000 ZZ -26.8828 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4966 XYZ 0.4824 + YYZ -0.6752 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.2554 + Hexadecapole Moments (Debye-Ang^3) + XXXX -272.7162 XXXY -49.3385 XXYY -66.1675 + XYYY -51.9937 YYYY -106.0531 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -66.0593 XYZZ -16.9470 YYZZ -37.5649 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -105.1096 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010333 -0.0011807 0.0011807 -0.0010333 0.0001320 -0.0004852 + 2 0.0020920 -0.0109992 0.0109992 -0.0020920 0.0005598 -0.0003949 + 3 0.0015782 -0.0040746 -0.0040748 0.0015783 0.0000248 0.0005538 + 7 8 9 10 11 12 + 1 0.0003819 -0.0009061 0.0009865 -0.0009865 0.0009061 -0.0003819 + 2 0.0002114 0.0017292 0.0010863 -0.0010863 -0.0017292 -0.0002114 + 3 -0.0003137 0.0001961 0.0020354 0.0020354 0.0001961 -0.0003137 + 13 14 + 1 -0.0001320 0.0004852 + 2 -0.0005598 0.0003949 + 3 0.0000249 0.0005538 + Max gradient component = 1.100E-02 + RMS gradient = 2.746E-03 + Gradient time: CPU 1.63 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4290635654 0.8073408378 -0.4921800336 + 2 C 0.7731470040 -0.0278312359 0.6263441238 + 3 C -0.7731408660 0.0278598704 0.6263438354 + 4 C -1.4290578089 -0.8073343746 -0.4921635432 + 5 H 2.5079903027 0.8280060077 -0.3691666746 + 6 H 1.0644512313 1.8292828938 -0.4536793799 + 7 H 1.2088969842 0.4049132225 -1.4763686573 + 8 H 1.1094568900 0.3802734076 1.5791452483 + 9 H 1.1147726004 -1.0590069158 0.5856618676 + 10 H -1.1147664764 1.0590347437 0.5856412557 + 11 H -1.1094504272 -0.3802258865 1.5791531639 + 12 H -1.2088915631 -0.4049262681 -1.4763602187 + 13 H -2.5079845042 -0.8279971060 -0.3691494068 + 14 H -1.0644454616 -1.8292756673 -0.4536427568 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.464543051 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 74.999 75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 27 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.879880 0.020339 0.045236 0.078184 0.078406 0.083032 + 0.084385 0.105193 0.105209 0.144892 0.159999 0.161900 + 0.211004 0.250868 0.279356 0.286559 0.349585 0.349776 + 0.349777 0.351968 0.352688 0.352826 0.352897 0.353173 + 0.353972 0.359211 1.170042 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001403 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00079078 + Step Taken. Stepsize is 0.179369 + + Maximum Tolerance Cnvgd? + Gradient 0.005888 0.000300 NO + Displacement 0.108493 0.001200 NO + Energy change -0.001571 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.201207 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4154570267 0.8152107565 -0.4879358364 + 2 C 0.7729801230 -0.0248993366 0.6333498465 + 3 C -0.7729739827 0.0249281100 0.6333496163 + 4 C -1.4154512687 -0.8152042091 -0.4879191946 + 5 H 2.4964566604 0.8157944506 -0.3857890772 + 6 H 1.0697472294 1.8435563258 -0.4389343039 + 7 H 1.1679720478 0.4215712519 -1.4691781505 + 8 H 1.1233743322 0.3502083631 1.5936195921 + 9 H 1.1068982713 -1.0577976032 0.5546244261 + 10 H -1.1068921578 1.0578248159 0.5546038355 + 11 H -1.1233678645 -0.3501605551 1.5936269165 + 12 H -1.1679666243 -0.4215841550 -1.4691693957 + 13 H -2.4964508676 -0.8157858784 -0.3857720554 + 14 H -1.0697414547 -1.8435488070 -0.4388973960 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.79758110 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541377 + C ( 3) 2.582839 1.546757 + C ( 4) 3.266848 2.582839 1.541377 + H ( 5) 1.085815 2.171585 3.514725 4.239530 + H ( 6) 1.086007 2.174624 2.802289 3.639728 1.759153 + H ( 7) 1.085835 2.185401 2.888809 3.027633 1.758981 1.758719 + H ( 8) 2.152769 1.088853 2.150363 3.483766 2.453606 2.522744 + H ( 9) 2.165710 1.088383 2.170809 2.740072 2.515074 3.066984 + H ( 10) 2.740072 2.170809 1.088383 2.165710 3.731895 2.518383 + H ( 11) 3.483766 2.150363 1.088853 2.152769 4.287268 3.708565 + H ( 12) 3.027633 2.888809 2.185401 1.085835 4.016568 3.346582 + H ( 13) 4.239530 3.514725 2.171585 1.085815 5.252731 4.448898 + H ( 14) 3.639728 2.802289 2.174624 1.086007 4.448898 4.262881 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063954 + H ( 9) 2.507596 1.749932 + H ( 10) 3.110550 2.560149 3.062144 + H ( 11) 3.902126 2.353374 2.560149 1.749932 + H ( 12) 2.483449 3.902126 3.110550 2.507596 3.063954 + H ( 13) 4.016568 4.287268 3.731895 2.515074 2.453606 1.758981 + H ( 14) 3.346582 3.708565 2.518383 3.066984 2.522744 1.758719 + H ( 13) + H ( 14) 1.759153 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000042 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3426328571 1.82e-01 + 2 -155.4403525170 1.09e-02 + 3 -155.4634910850 2.83e-03 + 4 -155.4649731109 3.43e-04 + 5 -155.4649938442 1.79e-05 + 6 -155.4649939127 2.40e-06 + 7 -155.4649939137 3.76e-07 + 8 -155.4649939137 5.60e-08 + 9 -155.4649939137 7.11e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.29s wall 0.00s + SCF energy in the final basis set = -155.4649939137 + Total energy in the final basis set = -155.4649939137 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0312 -11.0312 -1.0274 -0.9390 -0.8380 -0.7491 + -0.5914 -0.5895 -0.5480 -0.5098 -0.4944 -0.4747 -0.4338 -0.4222 + -0.4166 + -- Virtual -- + 0.6096 0.6177 0.6382 0.6854 0.6899 0.7104 0.7385 0.7550 + 0.7874 0.7923 0.7971 0.8186 0.8223 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178791 + 2 C -0.094776 + 3 C -0.094776 + 4 C -0.178791 + 5 H 0.057454 + 6 H 0.056146 + 7 H 0.056604 + 8 H 0.051589 + 9 H 0.051775 + 10 H 0.051775 + 11 H 0.051589 + 12 H 0.056604 + 13 H 0.057454 + 14 H 0.056146 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0414 + Tot 0.0414 + Quadrupole Moments (Debye-Ang) + XX -26.9679 XY -0.1959 YY -26.7065 + XZ 0.0000 YZ -0.0000 ZZ -26.8528 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6022 XYZ 0.4941 + YYZ -0.8453 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4104 + Hexadecapole Moments (Debye-Ang^3) + XXXX -269.3244 XXXY -49.4454 XXYY -65.8772 + XYYY -51.8158 YYYY -106.8681 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.4493 XYZZ -16.8847 YYZZ -37.8730 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -105.0187 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000266 -0.0003988 0.0003988 0.0000266 -0.0002198 -0.0002671 + 2 0.0006050 -0.0035341 0.0035341 -0.0006050 0.0001716 -0.0000315 + 3 0.0006580 -0.0013710 -0.0013710 0.0006580 0.0004704 -0.0000872 + 7 8 9 10 11 12 + 1 0.0000255 -0.0007630 0.0005170 -0.0005170 0.0007630 -0.0000255 + 2 0.0001165 -0.0001841 0.0000585 -0.0000585 0.0001841 -0.0001165 + 3 -0.0004018 0.0005353 0.0001963 0.0001963 0.0005353 -0.0004018 + 13 14 + 1 0.0002198 0.0002671 + 2 -0.0001716 0.0000315 + 3 0.0004704 -0.0000872 + Max gradient component = 3.534E-03 + RMS gradient = 9.022E-04 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4154570267 0.8152107565 -0.4879358364 + 2 C 0.7729801230 -0.0248993366 0.6333498465 + 3 C -0.7729739827 0.0249281100 0.6333496163 + 4 C -1.4154512687 -0.8152042091 -0.4879191946 + 5 H 2.4964566604 0.8157944506 -0.3857890772 + 6 H 1.0697472294 1.8435563258 -0.4389343039 + 7 H 1.1679720478 0.4215712519 -1.4691781505 + 8 H 1.1233743322 0.3502083631 1.5936195921 + 9 H 1.1068982713 -1.0577976032 0.5546244261 + 10 H -1.1068921578 1.0578248159 0.5546038355 + 11 H -1.1233678645 -0.3501605551 1.5936269165 + 12 H -1.1679666243 -0.4215841550 -1.4691693957 + 13 H -2.4964508676 -0.8157858784 -0.3857720554 + 14 H -1.0697414547 -1.8435488070 -0.4388973960 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.464993914 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 27 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.856804 0.017999 0.045670 0.078345 0.083016 0.084152 + 0.105709 0.143491 0.160000 0.160007 0.164527 0.202289 + 0.219895 0.250213 0.282143 0.283816 0.286620 0.349776 + 0.349922 0.351902 0.352688 0.352826 0.352925 0.353972 + 0.354671 0.357415 1.203404 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000490 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00008744 + Step Taken. Stepsize is 0.046008 + + Maximum Tolerance Cnvgd? + Gradient 0.003581 0.000300 NO + Displacement 0.024444 0.001200 NO + Energy change -0.000451 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.059937 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4152201980 0.8189946461 -0.4861831675 + 2 C 0.7741441593 -0.0228966971 0.6352490884 + 3 C -0.7741380184 0.0229255081 0.6352488982 + 4 C -1.4152144394 -0.8189880640 -0.4861664508 + 5 H 2.4973520369 0.8133119366 -0.3937464174 + 6 H 1.0756605093 1.8489555432 -0.4316113053 + 7 H 1.1591918136 0.4286839015 -1.4661141013 + 8 H 1.1322618986 0.3464846885 1.5946342331 + 9 H 1.1050542996 -1.0558418313 0.5475280265 + 10 H -1.1050481885 1.0558689033 0.5475074741 + 11 H -1.1322554305 -0.3464368604 1.5946414868 + 12 H -1.1591863891 -0.4286967438 -1.4661052085 + 13 H -2.4973462468 -0.8133035221 -0.3937294445 + 14 H -1.0756547321 -1.8489478792 -0.4315742884 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.74123908 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541872 + C ( 3) 2.585464 1.548960 + C ( 4) 3.270221 2.585464 1.541872 + H ( 5) 1.086088 2.174287 3.519402 4.240415 + H ( 6) 1.085863 2.175531 2.809685 3.650391 1.759318 + H ( 7) 1.085430 2.183555 2.884117 3.023996 1.757437 1.759075 + H ( 8) 2.152471 1.088628 2.158581 3.489655 2.456635 2.523151 + H ( 9) 2.163278 1.088197 2.168593 2.734297 2.513608 3.065522 + H ( 10) 2.734297 2.168593 1.088197 2.163278 3.731230 2.518561 + H ( 11) 3.489655 2.158581 1.088628 2.152471 4.297994 3.714881 + H ( 12) 3.023996 2.884117 2.183555 1.085430 4.007844 3.354462 + H ( 13) 4.240415 3.519402 2.174287 1.086088 5.252893 4.455944 + H ( 14) 3.650391 2.809685 2.175531 1.085863 4.455944 4.278159 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061970 + H ( 9) 2.502299 1.750340 + H ( 10) 3.094320 2.570069 3.056775 + H ( 11) 3.901252 2.368159 2.570069 1.750340 + H ( 12) 2.471837 3.901252 3.094320 2.502299 3.061970 + H ( 13) 4.007844 4.297994 3.731230 2.513608 2.456635 1.757437 + H ( 14) 3.354462 3.714881 2.518561 3.065522 2.523151 1.759075 + H ( 13) + H ( 14) 1.759318 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3393635498 1.82e-01 + 2 -155.4403738703 1.09e-02 + 3 -155.4635297595 2.83e-03 + 4 -155.4650135430 3.43e-04 + 5 -155.4650342531 1.79e-05 + 6 -155.4650343218 2.45e-06 + 7 -155.4650343229 3.75e-07 + 8 -155.4650343229 5.42e-08 + 9 -155.4650343229 6.95e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4650343229 + Total energy in the final basis set = -155.4650343229 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0270 -0.9391 -0.8377 -0.7495 + -0.5913 -0.5899 -0.5478 -0.5097 -0.4939 -0.4747 -0.4333 -0.4225 + -0.4172 + -- Virtual -- + 0.6078 0.6171 0.6396 0.6860 0.6901 0.7100 0.7381 0.7554 + 0.7874 0.7925 0.7966 0.8172 0.8226 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178834 + 2 C -0.094851 + 3 C -0.094851 + 4 C -0.178834 + 5 H 0.057480 + 6 H 0.056154 + 7 H 0.056623 + 8 H 0.051819 + 9 H 0.051608 + 10 H 0.051608 + 11 H 0.051819 + 12 H 0.056623 + 13 H 0.057480 + 14 H 0.056154 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0371 + Tot 0.0371 + Quadrupole Moments (Debye-Ang) + XX -26.9470 XY -0.1825 YY -26.7145 + XZ 0.0000 YZ -0.0000 ZZ -26.8594 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6487 XYZ 0.5013 + YYZ -0.8818 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4851 + Hexadecapole Moments (Debye-Ang^3) + XXXX -269.3464 XXXY -49.7116 XXYY -66.0069 + XYYY -52.0443 YYYY -107.3244 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.4033 XYZZ -16.9562 YYZZ -37.9752 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -104.9649 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002796 0.0003394 -0.0003394 -0.0002796 0.0000927 -0.0001820 + 2 0.0007754 -0.0017300 0.0017300 -0.0007753 0.0002676 -0.0001471 + 3 0.0005932 -0.0004099 -0.0004099 0.0005932 -0.0000421 -0.0000072 + 7 8 9 10 11 12 + 1 0.0002069 0.0001509 -0.0000582 0.0000582 -0.0001509 -0.0002069 + 2 -0.0000702 -0.0002304 0.0002142 -0.0002142 0.0002304 0.0000702 + 3 0.0000524 0.0000771 -0.0002635 -0.0002635 0.0000771 0.0000524 + 13 14 + 1 -0.0000927 0.0001820 + 2 -0.0002676 0.0001471 + 3 -0.0000421 -0.0000072 + Max gradient component = 1.730E-03 + RMS gradient = 4.728E-04 + Gradient time: CPU 1.38 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4152201980 0.8189946461 -0.4861831675 + 2 C 0.7741441593 -0.0228966971 0.6352490884 + 3 C -0.7741380184 0.0229255081 0.6352488982 + 4 C -1.4152144394 -0.8189880640 -0.4861664508 + 5 H 2.4973520369 0.8133119366 -0.3937464174 + 6 H 1.0756605093 1.8489555432 -0.4316113053 + 7 H 1.1591918136 0.4286839015 -1.4661141013 + 8 H 1.1322618986 0.3464846885 1.5946342331 + 9 H 1.1050542996 -1.0558418313 0.5475280265 + 10 H -1.1050481885 1.0558689033 0.5475074741 + 11 H -1.1322554305 -0.3464368604 1.5946414868 + 12 H -1.1591863891 -0.4286967438 -1.4661052085 + 13 H -2.4973462468 -0.8133035221 -0.3937294445 + 14 H -1.0756547321 -1.8489478792 -0.4315742884 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465034323 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017549 0.042498 0.078145 0.082750 0.083948 0.107314 + 0.140055 0.160123 0.171925 0.191763 0.250883 0.285750 + 0.322235 0.350300 0.351743 0.352917 0.356135 0.371055 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001326 + Step Taken. Stepsize is 0.014877 + + Maximum Tolerance Cnvgd? + Gradient 0.000762 0.000300 NO + Displacement 0.009912 0.001200 NO + Energy change -0.000040 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.021948 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4129853751 0.8195520692 -0.4861849452 + 2 C 0.7735324114 -0.0227415801 0.6355671280 + 3 C -0.7735262703 0.0227703974 0.6355669407 + 4 C -1.4129796164 -0.8195454871 -0.4861682183 + 5 H 2.4951894350 0.8102812754 -0.3958240967 + 6 H 1.0765673929 1.8505558996 -0.4301305179 + 7 H 1.1535918827 0.4306230458 -1.4658338106 + 8 H 1.1327693868 0.3468748982 1.5943702710 + 9 H 1.1036307700 -1.0561780621 0.5477923172 + 10 H -1.1036246588 1.0562051393 0.5477717576 + 11 H -1.1327629188 -0.3468270753 1.5943775325 + 12 H -1.1535864581 -0.4306358825 -1.4658248813 + 13 H -2.4951836456 -0.8102729021 -0.3958071846 + 14 H -1.0765616152 -1.8505482062 -0.4300934690 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.78952205 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541651 + C ( 3) 2.583413 1.547728 + C ( 4) 3.266913 2.583413 1.541651 + H ( 5) 1.086010 2.172970 3.516880 4.235361 + H ( 6) 1.085950 2.176416 2.810580 3.651086 1.759499 + H ( 7) 1.085478 2.183087 2.880280 3.018270 1.757540 1.759211 + H ( 8) 2.151896 1.088564 2.158312 3.488555 2.455974 2.522463 + H ( 9) 2.164064 1.088421 2.166922 2.731007 2.512074 3.066948 + H ( 10) 2.731007 2.166922 1.088421 2.164064 3.728581 2.518040 + H ( 11) 3.488555 2.158312 1.088564 2.151896 4.296724 3.715947 + H ( 12) 3.018270 2.880280 2.183087 1.085478 3.999793 3.354115 + H ( 13) 4.235361 3.516880 2.172970 1.086010 5.246906 4.454054 + H ( 14) 3.651086 2.810580 2.176416 1.085950 4.454054 4.281838 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061421 + H ( 9) 2.503550 1.750638 + H ( 10) 3.088849 2.569042 3.055182 + H ( 11) 3.898300 2.369358 2.569042 1.750638 + H ( 12) 2.462689 3.898300 3.088849 2.503550 3.061421 + H ( 13) 3.999793 4.296724 3.728581 2.512074 2.455974 1.757540 + H ( 14) 3.354115 3.715947 2.518040 3.066948 2.522463 1.759211 + H ( 13) + H ( 14) 1.759499 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3413885622 1.82e-01 + 2 -155.4403911960 1.09e-02 + 3 -155.4635400542 2.83e-03 + 4 -155.4650226689 3.43e-04 + 5 -155.4650433816 1.79e-05 + 6 -155.4650434501 2.44e-06 + 7 -155.4650434511 3.71e-07 + 8 -155.4650434511 5.34e-08 + 9 -155.4650434511 6.85e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4650434511 + Total energy in the final basis set = -155.4650434511 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0382 -11.0313 -11.0313 -1.0272 -0.9391 -0.8378 -0.7493 + -0.5914 -0.5901 -0.5478 -0.5096 -0.4939 -0.4750 -0.4333 -0.4223 + -0.4173 + -- Virtual -- + 0.6081 0.6169 0.6402 0.6856 0.6903 0.7099 0.7378 0.7557 + 0.7879 0.7925 0.7966 0.8172 0.8229 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178795 + 2 C -0.094849 + 3 C -0.094849 + 4 C -0.178795 + 5 H 0.057462 + 6 H 0.056176 + 7 H 0.056605 + 8 H 0.051822 + 9 H 0.051580 + 10 H 0.051580 + 11 H 0.051822 + 12 H 0.056605 + 13 H 0.057462 + 14 H 0.056176 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0367 + Tot 0.0367 + Quadrupole Moments (Debye-Ang) + XX -26.9538 XY -0.1823 YY -26.7096 + XZ 0.0000 YZ -0.0000 ZZ -26.8622 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6480 XYZ 0.5025 + YYZ -0.8814 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4936 + Hexadecapole Moments (Debye-Ang^3) + XXXX -268.7601 XXXY -49.7089 XXYY -65.9252 + XYYY -51.9767 YYYY -107.3636 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.3082 XYZZ -16.9379 YYZZ -37.9911 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -104.9961 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000108 -0.0001664 0.0001664 0.0000108 -0.0000014 -0.0001288 + 2 0.0010162 -0.0015261 0.0015261 -0.0010162 0.0001321 -0.0000104 + 3 0.0007672 -0.0005521 -0.0005521 0.0007673 0.0000985 -0.0001295 + 7 8 9 10 11 12 + 1 0.0001310 0.0001905 -0.0002272 0.0002272 -0.0001905 -0.0001310 + 2 -0.0001412 -0.0001847 -0.0000757 0.0000757 0.0001847 0.0001412 + 3 0.0000334 -0.0000176 -0.0001999 -0.0001999 -0.0000176 0.0000334 + 13 14 + 1 0.0000014 0.0001288 + 2 -0.0001321 0.0000104 + 3 0.0000985 -0.0001295 + Max gradient component = 1.526E-03 + RMS gradient = 4.655E-04 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4129853751 0.8195520692 -0.4861849452 + 2 C 0.7735324114 -0.0227415801 0.6355671280 + 3 C -0.7735262703 0.0227703974 0.6355669407 + 4 C -1.4129796164 -0.8195454871 -0.4861682183 + 5 H 2.4951894350 0.8102812754 -0.3958240967 + 6 H 1.0765673929 1.8505558996 -0.4301305179 + 7 H 1.1535918827 0.4306230458 -1.4658338106 + 8 H 1.1327693868 0.3468748982 1.5943702710 + 9 H 1.1036307700 -1.0561780621 0.5477923172 + 10 H -1.1036246588 1.0562051393 0.5477717576 + 11 H -1.1327629188 -0.3468270753 1.5943775325 + 12 H -1.1535864581 -0.4306358825 -1.4658248813 + 13 H -2.4951836456 -0.8102729021 -0.3958071846 + 14 H -1.0765616152 -1.8505482062 -0.4300934690 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465043451 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013506 0.020577 0.078734 0.083354 0.084537 0.107328 + 0.144581 0.160196 0.170187 0.219074 0.253542 0.285875 + 0.341737 0.350301 0.352038 0.352947 0.358194 0.481729 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001453 + Step Taken. Stepsize is 0.030549 + + Maximum Tolerance Cnvgd? + Gradient 0.000397 0.000300 NO + Displacement 0.023490 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.031495 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4117125178 0.8206494880 -0.4862668571 + 2 C 0.7733672420 -0.0221733659 0.6355501304 + 3 C -0.7733611009 0.0222021829 0.6355499543 + 4 C -1.4117067592 -0.8206429075 -0.4862501088 + 5 H 2.4940746847 0.8058528211 -0.3993941329 + 6 H 1.0803409350 1.8531037328 -0.4265715845 + 7 H 1.1472633404 0.4353705175 -1.4660381274 + 8 H 1.1328833095 0.3488909709 1.5936351830 + 9 H 1.1039909182 -1.0556970098 0.5488416654 + 10 H -1.1039848066 1.0557241079 0.5488211155 + 11 H -1.1328768417 -0.3488431625 1.5936424845 + 12 H -1.1472579158 -0.4353833583 -1.4660291061 + 13 H -2.4940688965 -0.8058445185 -0.3993773090 + 14 H -1.0803351561 -1.8530959689 -0.4265344838 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.80501571 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541528 + C ( 3) 2.582738 1.547365 + C ( 4) 3.265813 2.582738 1.541528 + H ( 5) 1.085944 2.171997 3.515872 4.231804 + H ( 6) 1.085971 2.176924 2.813630 3.655514 1.759578 + H ( 7) 1.085507 2.183075 2.876835 3.014280 1.757523 1.759243 + H ( 8) 2.150882 1.088516 2.158337 3.488362 2.456384 2.519256 + H ( 9) 2.164906 1.088578 2.166526 2.730458 2.509353 3.068080 + H ( 10) 2.730458 2.166526 1.088578 2.164906 3.729287 2.521603 + H ( 11) 3.488362 2.158337 1.088516 2.150882 4.296545 3.718624 + H ( 12) 3.014280 2.876835 2.183075 1.085507 3.992202 3.358548 + H ( 13) 4.231804 3.515872 2.171997 1.085944 5.242055 4.455014 + H ( 14) 3.655514 2.813630 2.176924 1.085971 4.455014 4.290039 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060929 + H ( 9) 2.506969 1.750799 + H ( 10) 3.084253 2.568040 3.055038 + H ( 11) 3.895597 2.370760 2.568040 1.750799 + H ( 12) 2.454188 3.895597 3.084253 2.506969 3.060929 + H ( 13) 3.992202 4.296545 3.729287 2.509353 2.456384 1.757523 + H ( 14) 3.358548 3.718624 2.521603 3.068080 2.519256 1.759243 + H ( 13) + H ( 14) 1.759578 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3421044386 1.82e-01 + 2 -155.4404058408 1.09e-02 + 3 -155.4635524875 2.83e-03 + 4 -155.4650346656 3.43e-04 + 5 -155.4650553759 1.79e-05 + 6 -155.4650554443 2.43e-06 + 7 -155.4650554453 3.70e-07 + 8 -155.4650554453 5.30e-08 + 9 -155.4650554453 6.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 1.00s + SCF energy in the final basis set = -155.4650554453 + Total energy in the final basis set = -155.4650554453 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0312 -11.0312 -1.0273 -0.9391 -0.8378 -0.7493 + -0.5914 -0.5902 -0.5479 -0.5094 -0.4939 -0.4751 -0.4334 -0.4222 + -0.4173 + -- Virtual -- + 0.6084 0.6169 0.6406 0.6854 0.6903 0.7098 0.7374 0.7557 + 0.7883 0.7926 0.7965 0.8173 0.8231 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178790 + 2 C -0.094833 + 3 C -0.094833 + 4 C -0.178790 + 5 H 0.057453 + 6 H 0.056204 + 7 H 0.056583 + 8 H 0.051813 + 9 H 0.051570 + 10 H 0.051570 + 11 H 0.051813 + 12 H 0.056583 + 13 H 0.057453 + 14 H 0.056204 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0370 + Tot 0.0370 + Quadrupole Moments (Debye-Ang) + XX -26.9561 XY -0.1824 YY -26.7055 + XZ 0.0000 YZ -0.0000 ZZ -26.8652 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6485 XYZ 0.5012 + YYZ -0.8704 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4980 + Hexadecapole Moments (Debye-Ang^3) + XXXX -268.4623 XXXY -49.8142 XXYY -65.9067 + XYYY -51.9895 YYYY -107.4794 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.2657 XYZZ -16.9458 YYZZ -38.0166 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -105.0112 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001676 -0.0002561 0.0002561 0.0001676 -0.0000774 -0.0000669 + 2 0.0012438 -0.0015546 0.0015546 -0.0012438 0.0000227 0.0000533 + 3 0.0009280 -0.0006816 -0.0006816 0.0009280 0.0001740 -0.0002056 + 7 8 9 10 11 12 + 1 0.0000871 0.0002395 -0.0002735 0.0002735 -0.0002395 -0.0000871 + 2 -0.0001610 -0.0000881 -0.0002639 0.0002639 0.0000881 0.0001610 + 3 0.0000127 -0.0001352 -0.0000924 -0.0000924 -0.0001352 0.0000127 + 13 14 + 1 0.0000774 0.0000669 + 2 -0.0000227 -0.0000533 + 3 0.0001741 -0.0002056 + Max gradient component = 1.555E-03 + RMS gradient = 5.228E-04 + Gradient time: CPU 1.69 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4117125178 0.8206494880 -0.4862668571 + 2 C 0.7733672420 -0.0221733659 0.6355501304 + 3 C -0.7733611009 0.0222021829 0.6355499543 + 4 C -1.4117067592 -0.8206429075 -0.4862501088 + 5 H 2.4940746847 0.8058528211 -0.3993941329 + 6 H 1.0803409350 1.8531037328 -0.4265715845 + 7 H 1.1472633404 0.4353705175 -1.4660381274 + 8 H 1.1328833095 0.3488909709 1.5936351830 + 9 H 1.1039909182 -1.0556970098 0.5488416654 + 10 H -1.1039848066 1.0557241079 0.5488211155 + 11 H -1.1328768417 -0.3488431625 1.5936424845 + 12 H -1.1472579158 -0.4353833583 -1.4660291061 + 13 H -2.4940688965 -0.8058445185 -0.3993773090 + 14 H -1.0803351561 -1.8530959689 -0.4265344838 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465055445 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003823 0.019755 0.078675 0.083608 0.085104 0.107780 + 0.145128 0.160282 0.172546 0.233720 0.253277 0.287145 + 0.341468 0.350415 0.352328 0.353166 0.358420 0.559493 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003628 + Step Taken. Stepsize is 0.093129 + + Maximum Tolerance Cnvgd? + Gradient 0.000571 0.000300 NO + Displacement 0.067492 0.001200 NO + Energy change -0.000012 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.095431 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4095123947 0.8239511864 -0.4864145112 + 2 C 0.7731657549 -0.0203067428 0.6352762511 + 3 C -0.7731596139 0.0203355544 0.6352761120 + 4 C -1.4095066362 -0.8239446089 -0.4863976982 + 5 H 2.4924435176 0.7937563623 -0.4115304685 + 6 H 1.0927401453 1.8601854920 -0.4140226893 + 7 H 1.1293835844 0.4509004195 -1.4665480074 + 8 H 1.1318010797 0.3535274150 1.5926185737 + 9 H 1.1062388313 -1.0532712175 0.5503769045 + 10 H -1.1062327193 1.0532983460 0.5503564034 + 11 H -1.1317946123 -0.3534796269 1.5926259667 + 12 H -1.1293781600 -0.4509132704 -1.4665386844 + 13 H -2.4924377335 -0.7937483004 -0.4115138849 + 14 H -1.0927343622 -1.8601774794 -0.4139854440 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.81931201 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541395 + C ( 3) 2.582256 1.546859 + C ( 4) 3.265337 2.582256 1.541395 + H ( 5) 1.085937 2.171271 3.515416 4.224663 + H ( 6) 1.085987 2.177018 2.822704 3.670290 1.759672 + H ( 7) 1.085496 2.183253 2.867529 3.005310 1.757426 1.759328 + H ( 8) 2.149605 1.088520 2.157869 3.488122 2.462065 2.509612 + H ( 9) 2.165843 1.088651 2.166097 2.730653 2.501667 3.068954 + H ( 10) 2.730653 2.166097 1.088651 2.165843 3.734041 2.533096 + H ( 11) 3.488122 2.157869 1.088520 2.149605 4.297429 3.724984 + H ( 12) 3.005310 2.867529 2.183253 1.085496 3.972384 3.374430 + H ( 13) 4.224663 3.515416 2.171271 1.085937 5.231559 4.460591 + H ( 14) 3.670290 2.822704 2.177018 1.085987 4.460591 4.314788 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060717 + H ( 9) 2.516159 1.751001 + H ( 10) 3.070630 2.566084 3.054941 + H ( 11) 3.888251 2.371439 2.566084 1.751001 + H ( 12) 2.432133 3.888251 3.070630 2.516159 3.060717 + H ( 13) 3.972384 4.297429 3.734041 2.501667 2.462065 1.757426 + H ( 14) 3.374430 3.724984 2.533096 3.068954 2.509612 1.759328 + H ( 13) + H ( 14) 1.759672 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000040 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3430888653 1.82e-01 + 2 -155.4404310362 1.09e-02 + 3 -155.4635774522 2.83e-03 + 4 -155.4650590833 3.43e-04 + 5 -155.4650797893 1.79e-05 + 6 -155.4650798578 2.44e-06 + 7 -155.4650798588 3.69e-07 + 8 -155.4650798589 5.27e-08 + 9 -155.4650798589 6.74e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4650798589 + Total energy in the final basis set = -155.4650798589 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0312 -11.0312 -1.0274 -0.9391 -0.8379 -0.7492 + -0.5915 -0.5904 -0.5481 -0.5091 -0.4939 -0.4754 -0.4334 -0.4220 + -0.4174 + -- Virtual -- + 0.6090 0.6169 0.6411 0.6853 0.6901 0.7096 0.7362 0.7555 + 0.7897 0.7928 0.7960 0.8174 0.8237 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178773 + 2 C -0.094832 + 3 C -0.094832 + 4 C -0.178773 + 5 H 0.057441 + 6 H 0.056224 + 7 H 0.056561 + 8 H 0.051810 + 9 H 0.051569 + 10 H 0.051569 + 11 H 0.051810 + 12 H 0.056561 + 13 H 0.057441 + 14 H 0.056224 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0378 + Tot 0.0378 + Quadrupole Moments (Debye-Ang) + XX -26.9581 XY -0.1829 YY -26.7022 + XZ 0.0000 YZ -0.0000 ZZ -26.8676 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6687 XYZ 0.4952 + YYZ -0.8342 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4963 + Hexadecapole Moments (Debye-Ang^3) + XXXX -267.9148 XXXY -50.1682 XXYY -65.9119 + XYYY -52.1032 YYYY -107.8664 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.1987 XYZZ -16.9926 YYZZ -38.0995 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -105.0084 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003292 -0.0004802 0.0004802 0.0003292 -0.0000951 0.0000274 + 2 0.0014125 -0.0016460 0.0016460 -0.0014125 -0.0001095 0.0001149 + 3 0.0010437 -0.0008734 -0.0008734 0.0010437 0.0001799 -0.0002013 + 7 8 9 10 11 12 + 1 0.0000225 0.0002240 -0.0002942 0.0002942 -0.0002240 -0.0000225 + 2 -0.0001493 0.0000997 -0.0003633 0.0003633 -0.0000998 0.0001493 + 3 0.0000027 -0.0002155 0.0000640 0.0000640 -0.0002155 0.0000027 + 13 14 + 1 0.0000951 -0.0000274 + 2 0.0001095 -0.0001149 + 3 0.0001799 -0.0002013 + Max gradient component = 1.646E-03 + RMS gradient = 5.918E-04 + Gradient time: CPU 1.23 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4095123947 0.8239511864 -0.4864145112 + 2 C 0.7731657549 -0.0203067428 0.6352762511 + 3 C -0.7731596139 0.0203355544 0.6352761120 + 4 C -1.4095066362 -0.8239446089 -0.4863976982 + 5 H 2.4924435176 0.7937563623 -0.4115304685 + 6 H 1.0927401453 1.8601854920 -0.4140226893 + 7 H 1.1293835844 0.4509004195 -1.4665480074 + 8 H 1.1318010797 0.3535274150 1.5926185737 + 9 H 1.1062388313 -1.0532712175 0.5503769045 + 10 H -1.1062327193 1.0532983460 0.5503564034 + 11 H -1.1317946123 -0.3534796269 1.5926259667 + 12 H -1.1293781600 -0.4509132704 -1.4665386844 + 13 H -2.4924377335 -0.7937483004 -0.4115138849 + 14 H -1.0927343622 -1.8601774794 -0.4139854440 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465079859 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002551 0.020203 0.078687 0.083641 0.085102 0.107745 + 0.144925 0.160283 0.172555 0.230446 0.253145 0.286985 + 0.341961 0.350436 0.352313 0.353182 0.358195 0.549216 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001638 + Step Taken. Stepsize is 0.062942 + + Maximum Tolerance Cnvgd? + Gradient 0.000878 0.000300 NO + Displacement 0.042013 0.001200 NO + Energy change -0.000024 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.064557 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4091112538 0.8261908159 -0.4864597218 + 2 C 0.7734920635 -0.0189829930 0.6350220563 + 3 C -0.7734859226 0.0190117996 0.6350219434 + 4 C -1.4091054953 -0.8261842393 -0.4864428646 + 5 H 2.4922952998 0.7864474502 -0.4201132153 + 6 H 1.1017889956 1.8645688067 -0.4049359181 + 7 H 1.1183259620 0.4620926598 -1.4668199091 + 8 H 1.1305492139 0.3554286709 1.5927464361 + 9 H 1.1090782710 -1.0510877490 0.5503161672 + 10 H -1.1090721590 1.0511148763 0.5502957104 + 11 H -1.1305427465 -0.3553808802 1.5927538664 + 12 H -1.1183205377 -0.4621055161 -1.4668103680 + 13 H -2.4922895187 -0.7864395584 -0.4200967766 + 14 H -1.1017832093 -1.8645606139 -0.4048985828 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.79868791 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541445 + C ( 3) 2.583213 1.547445 + C ( 4) 3.266908 2.583213 1.541445 + H ( 5) 1.085942 2.171707 3.516759 4.222074 + H ( 6) 1.085966 2.176479 2.829178 3.681221 1.759569 + H ( 7) 1.085463 2.183594 2.862344 3.001451 1.757439 1.759207 + H ( 8) 2.149956 1.088536 2.157722 3.488421 2.468144 2.503810 + H ( 9) 2.165433 1.088592 2.167103 2.732526 2.496309 3.068161 + H ( 10) 2.732526 2.167103 1.088592 2.165433 3.739196 2.542063 + H ( 11) 3.488421 2.157722 1.088536 2.149956 4.298879 3.728572 + H ( 12) 3.001451 2.862344 2.183594 1.085463 3.961187 3.386721 + H ( 13) 4.222074 3.516759 2.171707 1.085942 5.226859 4.466036 + H ( 14) 3.681221 2.829178 2.176479 1.085966 4.466036 4.331528 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061449 + H ( 9) 2.521634 1.750831 + H ( 10) 3.062190 2.566435 3.056051 + H ( 11) 3.884156 2.370187 2.566435 1.750831 + H ( 12) 2.420068 3.884156 3.062190 2.521634 3.061449 + H ( 13) 3.961187 4.298879 3.739196 2.496309 2.468144 1.757439 + H ( 14) 3.386721 3.728572 2.542063 3.068161 2.503810 1.759207 + H ( 13) + H ( 14) 1.759569 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000040 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3422856958 1.82e-01 + 2 -155.4404370439 1.09e-02 + 3 -155.4635877002 2.83e-03 + 4 -155.4650697505 3.43e-04 + 5 -155.4650904416 1.79e-05 + 6 -155.4650905104 2.45e-06 + 7 -155.4650905114 3.71e-07 + 8 -155.4650905115 5.32e-08 + 9 -155.4650905115 6.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4650905115 + Total energy in the final basis set = -155.4650905115 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0273 -0.9391 -0.8379 -0.7492 + -0.5914 -0.5904 -0.5482 -0.5090 -0.4941 -0.4753 -0.4332 -0.4221 + -0.4174 + -- Virtual -- + 0.6091 0.6171 0.6409 0.6854 0.6897 0.7095 0.7355 0.7551 + 0.7903 0.7929 0.7957 0.8172 0.8242 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178792 + 2 C -0.094830 + 3 C -0.094830 + 4 C -0.178792 + 5 H 0.057459 + 6 H 0.056204 + 7 H 0.056579 + 8 H 0.051820 + 9 H 0.051560 + 10 H 0.051560 + 11 H 0.051820 + 12 H 0.056579 + 13 H 0.057459 + 14 H 0.056204 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0382 + Tot 0.0382 + Quadrupole Moments (Debye-Ang) + XX -26.9551 XY -0.1845 YY -26.7060 + XZ 0.0000 YZ -0.0000 ZZ -26.8648 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6891 XYZ 0.4895 + YYZ -0.8114 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4884 + Hexadecapole Moments (Debye-Ang^3) + XXXX -267.8286 XXXY -50.4341 XXYY -65.9625 + XYYY -52.2256 YYYY -108.1532 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.2015 XYZZ -17.0385 YYZZ -38.1595 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -104.9845 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001867 -0.0002088 0.0002088 0.0001867 -0.0000816 0.0000439 + 2 0.0012021 -0.0016437 0.0016437 -0.0012021 -0.0000952 0.0000776 + 3 0.0008996 -0.0008032 -0.0008032 0.0008996 0.0001040 -0.0001099 + 7 8 9 10 11 12 + 1 -0.0000105 0.0001073 -0.0001257 0.0001257 -0.0001073 0.0000105 + 2 -0.0000718 0.0000929 -0.0002369 0.0002369 -0.0000929 0.0000718 + 3 -0.0000087 -0.0001533 0.0000715 0.0000715 -0.0001533 -0.0000087 + 13 14 + 1 0.0000816 -0.0000439 + 2 0.0000952 -0.0000776 + 3 0.0001040 -0.0001099 + Max gradient component = 1.644E-03 + RMS gradient = 5.279E-04 + Gradient time: CPU 1.46 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4091112538 0.8261908159 -0.4864597218 + 2 C 0.7734920635 -0.0189829930 0.6350220563 + 3 C -0.7734859226 0.0190117996 0.6350219434 + 4 C -1.4091054953 -0.8261842393 -0.4864428646 + 5 H 2.4922952998 0.7864474502 -0.4201132153 + 6 H 1.1017889956 1.8645688067 -0.4049359181 + 7 H 1.1183259620 0.4620926598 -1.4668199091 + 8 H 1.1305492139 0.3554286709 1.5927464361 + 9 H 1.1090782710 -1.0510877490 0.5503161672 + 10 H -1.1090721590 1.0511148763 0.5502957104 + 11 H -1.1305427465 -0.3553808802 1.5927538664 + 12 H -1.1183205377 -0.4621055161 -1.4668103680 + 13 H -2.4922895187 -0.7864395584 -0.4200967766 + 14 H -1.1017832093 -1.8645606139 -0.4048985828 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465090511 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002507 0.020219 0.078362 0.083265 0.083955 0.107457 + 0.141030 0.160281 0.172715 0.211533 0.251313 0.286215 + 0.341842 0.350511 0.352087 0.353280 0.357283 0.455118 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000420 + Step Taken. Stepsize is 0.019362 + + Maximum Tolerance Cnvgd? + Gradient 0.000491 0.000300 NO + Displacement 0.013926 0.001200 NO + Energy change -0.000011 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.020258 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4096026714 0.8268611925 -0.4864415872 + 2 C 0.7736952678 -0.0185311863 0.6348610807 + 3 C -0.7736891270 0.0185599897 0.6348609769 + 4 C -1.4095969128 -0.8268546155 -0.4864247165 + 5 H 2.4929355121 0.7848143359 -0.4229421857 + 6 H 1.1047410867 1.8656789831 -0.4017306130 + 7 H 1.1156118382 0.4658184089 -1.4669302337 + 8 H 1.1296921082 0.3553012795 1.5932772646 + 9 H 1.1103029146 -1.0501010414 0.5496621179 + 10 H -1.1102968028 1.0501281557 0.5496416810 + 11 H -1.1296856406 -0.3552534783 1.5932846921 + 12 H -1.1156064139 -0.4658312674 -1.4669206197 + 13 H -2.4929297320 -0.7848065002 -0.4229257792 + 14 H -1.1047352994 -1.8656707268 -0.4016932547 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.78012107 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541553 + C ( 3) 2.584073 1.547829 + C ( 4) 3.268434 2.584073 1.541553 + H ( 5) 1.086007 2.172579 3.518086 4.222708 + H ( 6) 1.085937 2.175859 2.831055 3.684943 1.759489 + H ( 7) 1.085422 2.183810 2.861298 3.001512 1.757467 1.759084 + H ( 8) 2.150802 1.088598 2.157502 3.488645 2.471448 2.502383 + H ( 9) 2.164735 1.088439 2.167653 2.733717 2.494904 3.067076 + H ( 10) 2.733717 2.167653 1.088439 2.164735 3.741603 2.544921 + H ( 11) 3.488645 2.157502 1.088598 2.150802 4.299803 3.728980 + H ( 12) 3.001512 2.861298 2.183810 1.085422 3.959240 3.391241 + H ( 13) 4.222708 3.518086 2.172579 1.086007 5.227099 4.468642 + H ( 14) 3.684943 2.831055 2.175859 1.085937 4.468642 4.336445 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.062235 + H ( 9) 2.522833 1.750618 + H ( 10) 3.059845 2.567004 3.056473 + H ( 11) 3.883354 2.368475 2.567004 1.750618 + H ( 12) 2.417914 3.883354 3.059845 2.522833 3.062235 + H ( 13) 3.959240 4.299803 3.741603 2.494904 2.471448 1.757467 + H ( 14) 3.391241 3.728980 2.544921 3.067076 2.502383 1.759084 + H ( 13) + H ( 14) 1.759489 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000040 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3415879715 1.82e-01 + 2 -155.4404350039 1.09e-02 + 3 -155.4635896495 2.83e-03 + 4 -155.4650721301 3.43e-04 + 5 -155.4650928218 1.79e-05 + 6 -155.4650928908 2.45e-06 + 7 -155.4650928918 3.73e-07 + 8 -155.4650928919 5.37e-08 + 9 -155.4650928919 6.85e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.38s wall 0.00s + SCF energy in the final basis set = -155.4650928919 + Total energy in the final basis set = -155.4650928919 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8379 -0.7492 + -0.5913 -0.5903 -0.5482 -0.5090 -0.4942 -0.4752 -0.4331 -0.4223 + -0.4174 + -- Virtual -- + 0.6089 0.6173 0.6407 0.6855 0.6895 0.7096 0.7353 0.7550 + 0.7904 0.7929 0.7956 0.8171 0.8244 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178798 + 2 C -0.094844 + 3 C -0.094844 + 4 C -0.178798 + 5 H 0.057473 + 6 H 0.056176 + 7 H 0.056602 + 8 H 0.051828 + 9 H 0.051563 + 10 H 0.051563 + 11 H 0.051828 + 12 H 0.056602 + 13 H 0.057473 + 14 H 0.056176 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0382 + Tot 0.0382 + Quadrupole Moments (Debye-Ang) + XX -26.9525 XY -0.1851 YY -26.7106 + XZ 0.0000 YZ -0.0000 ZZ -26.8610 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7007 XYZ 0.4864 + YYZ -0.8046 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4804 + Hexadecapole Moments (Debye-Ang^3) + XXXX -267.9326 XXXY -50.5271 XXYY -66.0025 + XYYY -52.2921 YYYY -108.2530 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.2256 XYZZ -17.0607 YYZZ -38.1797 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -104.9591 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000315 -0.0001062 0.0001062 0.0000315 -0.0000056 0.0000154 + 2 0.0009527 -0.0016116 0.0016116 -0.0009527 -0.0000225 0.0000123 + 3 0.0007117 -0.0007065 -0.0007065 0.0007117 0.0000131 -0.0000166 + 7 8 9 10 11 12 + 1 -0.0000010 0.0000156 -0.0000340 0.0000340 -0.0000156 0.0000010 + 2 -0.0000089 0.0000330 -0.0000360 0.0000360 -0.0000330 0.0000089 + 3 0.0000005 -0.0000231 0.0000209 0.0000209 -0.0000231 0.0000005 + 13 14 + 1 0.0000056 -0.0000154 + 2 0.0000225 -0.0000123 + 3 0.0000131 -0.0000166 + Max gradient component = 1.612E-03 + RMS gradient = 4.644E-04 + Gradient time: CPU 1.65 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4096026714 0.8268611925 -0.4864415872 + 2 C 0.7736952678 -0.0185311863 0.6348610807 + 3 C -0.7736891270 0.0185599897 0.6348609769 + 4 C -1.4095969128 -0.8268546155 -0.4864247165 + 5 H 2.4929355121 0.7848143359 -0.4229421857 + 6 H 1.1047410867 1.8656789831 -0.4017306130 + 7 H 1.1156118382 0.4658184089 -1.4669302337 + 8 H 1.1296921082 0.3553012795 1.5932772646 + 9 H 1.1103029146 -1.0501010414 0.5496621179 + 10 H -1.1102968028 1.0501281557 0.5496416810 + 11 H -1.1296856406 -0.3552534783 1.5932846921 + 12 H -1.1156064139 -0.4658312674 -1.4669206197 + 13 H -2.4929297320 -0.7848065002 -0.4229257792 + 14 H -1.1047352994 -1.8656707268 -0.4016932547 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465092892 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002767 0.019744 0.077344 0.081879 0.083827 0.107477 + 0.135777 0.160255 0.172674 0.198681 0.250534 0.286904 + 0.340438 0.350661 0.351895 0.353382 0.356973 0.419553 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000022 + Step Taken. Stepsize is 0.002870 + + Maximum Tolerance Cnvgd? + Gradient 0.000128 0.000300 YES + Displacement 0.002408 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003011 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4098289617 0.8267612859 -0.4864220703 + 2 C 0.7737833927 -0.0185707609 0.6348451257 + 3 C -0.7737772518 0.0185995640 0.6348450212 + 4 C -1.4098232032 -0.8267547086 -0.4864052015 + 5 H 2.4931627889 0.7852498067 -0.4226527662 + 6 H 1.1044681139 1.8654524679 -0.4019362976 + 7 H 1.1161976601 0.4654614155 -1.4669241702 + 8 H 1.1296571560 0.3549593922 1.5934208642 + 9 H 1.1105006001 -1.0500757966 0.5494251638 + 10 H -1.1104944884 1.0501029062 0.5494047275 + 11 H -1.1296506883 -0.3549115881 1.5934282849 + 12 H -1.1161922358 -0.4654742739 -1.4669145631 + 13 H -2.4931570086 -0.7852419652 -0.4226363510 + 14 H -1.1044623266 -1.8654442157 -0.4018989439 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.77555958 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541551 + C ( 3) 2.584280 1.548007 + C ( 4) 3.268724 2.584280 1.541551 + H ( 5) 1.086003 2.172716 3.518373 4.223260 + H ( 6) 1.085939 2.175732 2.830828 3.684668 1.759471 + H ( 7) 1.085422 2.183797 2.861665 3.002003 1.757498 1.759066 + H ( 8) 2.151009 1.088595 2.157561 3.488708 2.471609 2.502733 + H ( 9) 2.164508 1.088429 2.167918 2.734017 2.495017 3.066827 + H ( 10) 2.734017 2.167918 1.088429 2.164508 3.741843 2.544780 + H ( 11) 3.488708 2.157561 1.088595 2.151009 4.299922 3.728644 + H ( 12) 3.002003 2.861665 2.183797 1.085422 3.960080 3.390978 + H ( 13) 4.223260 3.518373 2.172716 1.086003 5.227794 4.468726 + H ( 14) 3.684668 2.830828 2.175732 1.085939 4.468726 4.335777 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.062369 + H ( 9) 2.522410 1.750548 + H ( 10) 3.060318 2.567387 3.056725 + H ( 11) 3.883633 2.368204 2.567387 1.750548 + H ( 12) 2.418720 3.883633 3.060318 2.522410 3.062369 + H ( 13) 3.960080 4.299922 3.741843 2.495017 2.471609 1.757498 + H ( 14) 3.390978 3.728644 2.544780 3.066827 2.502733 1.759066 + H ( 13) + H ( 14) 1.759471 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000040 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3413662605 1.82e-01 + 2 -155.4404342576 1.09e-02 + 3 -155.4635896442 2.83e-03 + 4 -155.4650722488 3.43e-04 + 5 -155.4650929393 1.80e-05 + 6 -155.4650930083 2.45e-06 + 7 -155.4650930093 3.73e-07 + 8 -155.4650930094 5.38e-08 + 9 -155.4650930094 6.86e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.33s wall 0.00s + SCF energy in the final basis set = -155.4650930094 + Total energy in the final basis set = -155.4650930094 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8379 -0.7492 + -0.5912 -0.5903 -0.5482 -0.5090 -0.4942 -0.4751 -0.4331 -0.4223 + -0.4174 + -- Virtual -- + 0.6089 0.6173 0.6406 0.6856 0.6894 0.7097 0.7354 0.7549 + 0.7904 0.7929 0.7956 0.8170 0.8244 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178802 + 2 C -0.094844 + 3 C -0.094844 + 4 C -0.178802 + 5 H 0.057479 + 6 H 0.056169 + 7 H 0.056607 + 8 H 0.051830 + 9 H 0.051560 + 10 H 0.051560 + 11 H 0.051830 + 12 H 0.056607 + 13 H 0.057479 + 14 H 0.056169 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0382 + Tot 0.0382 + Quadrupole Moments (Debye-Ang) + XX -26.9516 XY -0.1854 YY -26.7118 + XZ 0.0000 YZ -0.0000 ZZ -26.8604 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7008 XYZ 0.4862 + YYZ -0.8058 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4793 + Hexadecapole Moments (Debye-Ang^3) + XXXX -267.9892 XXXY -50.5207 XXYY -66.0102 + XYYY -52.2955 YYYY -108.2438 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.2352 XYZZ -17.0614 YYZZ -38.1778 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -104.9533 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000207 -0.0000222 0.0000222 -0.0000207 -0.0000053 0.0000009 + 2 0.0008824 -0.0015823 0.0015822 -0.0008823 -0.0000029 0.0000035 + 3 0.0006849 -0.0006798 -0.0006798 0.0006849 0.0000026 -0.0000002 + 7 8 9 10 11 12 + 1 -0.0000032 -0.0000001 0.0000051 -0.0000051 0.0000001 0.0000032 + 2 -0.0000020 0.0000019 -0.0000072 0.0000072 -0.0000019 0.0000020 + 3 -0.0000015 -0.0000071 0.0000010 0.0000010 -0.0000071 -0.0000015 + 13 14 + 1 0.0000053 -0.0000009 + 2 0.0000029 -0.0000035 + 3 0.0000026 -0.0000002 + Max gradient component = 1.582E-03 + RMS gradient = 4.480E-04 + Gradient time: CPU 1.36 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4098289617 0.8267612859 -0.4864220703 + 2 C 0.7737833927 -0.0185707609 0.6348451257 + 3 C -0.7737772518 0.0185995640 0.6348450212 + 4 C -1.4098232032 -0.8267547086 -0.4864052015 + 5 H 2.4931627889 0.7852498067 -0.4226527662 + 6 H 1.1044681139 1.8654524679 -0.4019362976 + 7 H 1.1161976601 0.4654614155 -1.4669241702 + 8 H 1.1296571560 0.3549593922 1.5934208642 + 9 H 1.1105006001 -1.0500757966 0.5494251638 + 10 H -1.1104944884 1.0501029062 0.5494047275 + 11 H -1.1296506883 -0.3549115881 1.5934282849 + 12 H -1.1161922358 -0.4654742739 -1.4669145631 + 13 H -2.4931570086 -0.7852419652 -0.4226363510 + 14 H -1.1044623266 -1.8654442157 -0.4018989439 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465093009 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002605 0.019361 0.076604 0.081435 0.083823 0.106995 + 0.138021 0.160780 0.172430 0.193199 0.254782 0.288625 + 0.347136 0.351580 0.352513 0.355661 0.356453 0.417857 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000001 + Step Taken. Stepsize is 0.001167 + + Maximum Tolerance Cnvgd? + Gradient 0.000018 0.000300 YES + Displacement 0.000874 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541551 + C ( 3) 2.584280 1.548007 + C ( 4) 3.268724 2.584280 1.541551 + H ( 5) 1.086003 2.172716 3.518373 4.223260 + H ( 6) 1.085939 2.175732 2.830828 3.684668 1.759471 + H ( 7) 1.085422 2.183797 2.861665 3.002003 1.757498 1.759066 + H ( 8) 2.151009 1.088595 2.157561 3.488708 2.471609 2.502733 + H ( 9) 2.164508 1.088429 2.167918 2.734017 2.495017 3.066827 + H ( 10) 2.734017 2.167918 1.088429 2.164508 3.741843 2.544780 + H ( 11) 3.488708 2.157561 1.088595 2.151009 4.299922 3.728644 + H ( 12) 3.002003 2.861665 2.183797 1.085422 3.960080 3.390978 + H ( 13) 4.223260 3.518373 2.172716 1.086003 5.227794 4.468726 + H ( 14) 3.684668 2.830828 2.175732 1.085939 4.468726 4.335777 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.062369 + H ( 9) 2.522410 1.750548 + H ( 10) 3.060318 2.567387 3.056725 + H ( 11) 3.883633 2.368204 2.567387 1.750548 + H ( 12) 2.418720 3.883633 3.060318 2.522410 3.062369 + H ( 13) 3.960080 4.299922 3.741843 2.495017 2.471609 1.757498 + H ( 14) 3.390978 3.728644 2.544780 3.066827 2.502733 1.759066 + H ( 13) + H ( 14) 1.759471 + + Final energy is -155.465093009360 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4098289617 0.8267612859 -0.4864220703 + 2 C 0.7737833927 -0.0185707609 0.6348451257 + 3 C -0.7737772518 0.0185995640 0.6348450212 + 4 C -1.4098232032 -0.8267547086 -0.4864052015 + 5 H 2.4931627889 0.7852498067 -0.4226527662 + 6 H 1.1044681139 1.8654524679 -0.4019362976 + 7 H 1.1161976601 0.4654614155 -1.4669241702 + 8 H 1.1296571560 0.3549593922 1.5934208642 + 9 H 1.1105006001 -1.0500757966 0.5494251638 + 10 H -1.1104944884 1.0501029062 0.5494047275 + 11 H -1.1296506883 -0.3549115881 1.5934282849 + 12 H -1.1161922358 -0.4654742739 -1.4669145631 + 13 H -2.4931570086 -0.7852419652 -0.4226363510 + 14 H -1.1044623266 -1.8654442157 -0.4018989439 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088429 +H 1 1.088595 2 107.047132 +C 1 1.541551 2 109.570074 3 117.477133 0 +H 4 1.085422 1 111.278659 2 61.107484 0 +H 4 1.085939 1 110.603326 2 -178.574602 0 +H 4 1.086003 1 110.359903 2 -58.864667 0 +C 1 1.548007 2 109.391882 3 -117.464010 0 +H 8 1.088429 1 109.391882 2 -170.453809 0 +H 8 1.088595 1 108.576939 2 73.047662 0 +C 8 1.541551 1 113.535349 2 -47.726907 0 +H 11 1.085422 8 111.278659 1 -61.521147 0 +H 11 1.085939 8 110.603326 1 58.796767 0 +H 11 1.086003 8 110.359903 1 178.506702 0 +$end + +PES scan, value: 75.0000 energy: -155.4650930094 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541551 + C ( 3) 2.584280 1.548007 + C ( 4) 3.268724 2.584280 1.541551 + H ( 5) 1.086003 2.172716 3.518373 4.223260 + H ( 6) 1.085939 2.175732 2.830828 3.684668 1.759471 + H ( 7) 1.085422 2.183797 2.861665 3.002003 1.757498 1.759066 + H ( 8) 2.151009 1.088595 2.157561 3.488708 2.471609 2.502733 + H ( 9) 2.164508 1.088429 2.167918 2.734017 2.495017 3.066827 + H ( 10) 2.734017 2.167918 1.088429 2.164508 3.741843 2.544780 + H ( 11) 3.488708 2.157561 1.088595 2.151009 4.299922 3.728644 + H ( 12) 3.002003 2.861665 2.183797 1.085422 3.960080 3.390978 + H ( 13) 4.223260 3.518373 2.172716 1.086003 5.227794 4.468726 + H ( 14) 3.684668 2.830828 2.175732 1.085939 4.468726 4.335777 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.062369 + H ( 9) 2.522410 1.750548 + H ( 10) 3.060318 2.567387 3.056725 + H ( 11) 3.883633 2.368204 2.567387 1.750548 + H ( 12) 2.418720 3.883633 3.060318 2.522410 3.062369 + H ( 13) 3.960080 4.299922 3.741843 2.495017 2.471609 1.757498 + H ( 14) 3.390978 3.728644 2.544780 3.066827 2.502733 1.759066 + H ( 13) + H ( 14) 1.759471 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000040 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3413662645 1.82e-01 + 2 -155.4404342616 1.09e-02 + 3 -155.4635896481 2.83e-03 + 4 -155.4650722528 3.43e-04 + 5 -155.4650929432 1.80e-05 + 6 -155.4650930122 2.45e-06 + 7 -155.4650930133 3.73e-07 + 8 -155.4650930133 5.38e-08 + 9 -155.4650930133 6.86e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.18s wall 1.00s + SCF energy in the final basis set = -155.4650930133 + Total energy in the final basis set = -155.4650930133 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8379 -0.7492 + -0.5912 -0.5903 -0.5482 -0.5090 -0.4942 -0.4751 -0.4331 -0.4223 + -0.4174 + -- Virtual -- + 0.6089 0.6173 0.6406 0.6856 0.6894 0.7097 0.7354 0.7549 + 0.7904 0.7929 0.7956 0.8170 0.8244 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178802 + 2 C -0.094844 + 3 C -0.094844 + 4 C -0.178802 + 5 H 0.057479 + 6 H 0.056169 + 7 H 0.056607 + 8 H 0.051830 + 9 H 0.051560 + 10 H 0.051560 + 11 H 0.051830 + 12 H 0.056607 + 13 H 0.057479 + 14 H 0.056169 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0382 + Tot 0.0382 + Quadrupole Moments (Debye-Ang) + XX -26.9516 XY -0.1854 YY -26.7118 + XZ 0.0000 YZ -0.0000 ZZ -26.8604 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7008 XYZ 0.4862 + YYZ -0.8058 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4793 + Hexadecapole Moments (Debye-Ang^3) + XXXX -267.9892 XXXY -50.5207 XXYY -66.0102 + XYYY -52.2955 YYYY -108.2438 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.2352 XYZZ -17.0614 YYZZ -38.1778 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -104.9533 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000207 -0.0000222 0.0000222 -0.0000207 -0.0000053 0.0000009 + 2 0.0008824 -0.0015823 0.0015822 -0.0008823 -0.0000029 0.0000035 + 3 0.0006849 -0.0006798 -0.0006798 0.0006849 0.0000026 -0.0000002 + 7 8 9 10 11 12 + 1 -0.0000032 -0.0000001 0.0000051 -0.0000051 0.0000001 0.0000032 + 2 -0.0000020 0.0000019 -0.0000072 0.0000072 -0.0000019 0.0000020 + 3 -0.0000015 -0.0000071 0.0000010 0.0000010 -0.0000071 -0.0000015 + 13 14 + 1 0.0000053 -0.0000009 + 2 0.0000029 -0.0000035 + 3 0.0000026 -0.0000002 + Max gradient component = 1.582E-03 + RMS gradient = 4.480E-04 + Gradient time: CPU 1.31 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4098289617 0.8267612859 -0.4864220703 + 2 C 0.7737833927 -0.0185707609 0.6348451257 + 3 C -0.7737772518 0.0185995640 0.6348450212 + 4 C -1.4098232032 -0.8267547086 -0.4864052015 + 5 H 2.4931627889 0.7852498067 -0.4226527662 + 6 H 1.1044681139 1.8654524679 -0.4019362976 + 7 H 1.1161976601 0.4654614155 -1.4669241702 + 8 H 1.1296571560 0.3549593922 1.5934208642 + 9 H 1.1105006001 -1.0500757966 0.5494251638 + 10 H -1.1104944884 1.0501029062 0.5494047275 + 11 H -1.1296506883 -0.3549115881 1.5934282849 + 12 H -1.1161922358 -0.4654742739 -1.4669145631 + 13 H -2.4931570086 -0.7852419652 -0.4226363510 + 14 H -1.1044623266 -1.8654442157 -0.4018989439 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465093013 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 90.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053500 0.078272 0.082934 + 0.082934 0.083613 0.083613 0.104532 0.121703 0.160000 + 0.160000 0.160000 0.160000 0.160000 0.160000 0.219783 + 0.219783 0.278213 0.283820 0.283820 0.349755 0.349755 + 0.349948 0.349948 0.352787 0.352787 0.352862 0.352862 + 0.353471 0.353471 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03535999 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03105330 + Step Taken. Stepsize is 0.253349 + + Maximum Tolerance Cnvgd? + Gradient 0.261799 0.000300 NO + Displacement 0.253349 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.876601 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4562295867 0.8909224133 -0.4490311281 + 2 C 0.7718784770 -0.0571933940 0.5555453608 + 3 C -0.7718723632 0.0572206252 0.5555444901 + 4 C -1.4562238155 -0.8909150948 -0.4490129717 + 5 H 2.5362129994 0.8235469120 -0.3567630684 + 6 H 1.1633548444 1.9200504845 -0.2636313706 + 7 H 1.1894271169 0.6410970563 -1.4710568181 + 8 H 1.1460919840 0.2997602271 1.5134617298 + 9 H 1.0496672176 -1.1061818037 0.4712293027 + 10 H -1.0496611326 1.1062073633 0.4712077335 + 11 H -1.1460855435 -0.2997140080 1.5134680620 + 12 H -1.1894216940 -0.6411099965 -1.4710437045 + 13 H -2.5362071967 -0.8235377645 -0.3567458794 + 14 H -1.1633490100 -1.9200394907 -0.2635929146 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.32512463 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541569 + C ( 3) 2.582377 1.547985 + C ( 4) 3.414283 2.582377 1.541569 + H ( 5) 1.086010 2.172760 3.516104 4.345968 + H ( 6) 1.085934 2.175729 2.808254 3.846828 1.759470 + H ( 7) 1.085418 2.183821 2.880056 3.223523 1.757490 1.759056 + H ( 8) 2.072929 1.088603 2.157549 3.470023 2.388416 2.404932 + H ( 9) 2.236202 1.088417 2.163012 2.678185 2.572789 3.116252 + H ( 10) 2.678185 2.163012 1.088417 2.236202 3.691060 2.469771 + H ( 11) 3.470023 2.157549 1.088603 2.072929 4.280047 3.663189 + H ( 12) 3.223523 2.880056 2.183821 1.085418 4.155381 3.681432 + H ( 13) 4.345968 3.516104 2.172760 1.086010 5.333136 4.606811 + H ( 14) 3.846828 2.808254 2.175729 1.085934 4.606811 4.489971 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.004287 + H ( 9) 2.616293 1.752775 + H ( 10) 3.000373 2.560856 3.049893 + H ( 11) 3.904758 2.369271 2.560856 1.752775 + H ( 12) 2.702402 3.904758 3.000373 2.616293 3.004287 + H ( 13) 4.155381 4.280047 3.691060 2.572789 2.388416 1.757490 + H ( 14) 3.681432 3.663189 2.469771 3.116252 2.404932 1.759056 + H ( 13) + H ( 14) 1.759470 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000005 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3443291956 1.82e-01 + 2 -155.4345104853 1.09e-02 + 3 -155.4576707208 2.83e-03 + 4 -155.4591574605 3.40e-04 + 5 -155.4591778614 1.81e-05 + 6 -155.4591779312 2.64e-06 + 7 -155.4591779325 4.12e-07 + 8 -155.4591779325 6.48e-08 + 9 -155.4591779325 7.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4591779325 + Total energy in the final basis set = -155.4591779325 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0317 -11.0317 -1.0270 -0.9410 -0.8354 -0.7501 + -0.5932 -0.5895 -0.5469 -0.5132 -0.4823 -0.4819 -0.4446 -0.4167 + -0.4089 + -- Virtual -- + 0.6011 0.6088 0.6525 0.6820 0.6917 0.7040 0.7366 0.7572 + 0.7844 0.7930 0.7948 0.8160 0.8358 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177579 + 2 C -0.096201 + 3 C -0.096201 + 4 C -0.177579 + 5 H 0.057399 + 6 H 0.057780 + 7 H 0.054424 + 8 H 0.050254 + 9 H 0.053924 + 10 H 0.053924 + 11 H 0.050254 + 12 H 0.054424 + 13 H 0.057399 + 14 H 0.057780 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0752 + Tot 0.0752 + Quadrupole Moments (Debye-Ang) + XX -26.9609 XY -0.0896 YY -26.4835 + XZ 0.0000 YZ -0.0000 ZZ -27.0370 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ -0.1556 XYZ 0.5267 + YYZ -0.1851 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.9118 + Hexadecapole Moments (Debye-Ang^3) + XXXX -279.4045 XXXY -55.6340 XXYY -69.8769 + XYYY -57.4718 YYYY -119.0028 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -65.3001 XYZZ -18.8119 YYZZ -38.1868 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -93.8227 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002577 -0.0004231 0.0004231 0.0002577 -0.0000557 0.0010317 + 2 0.0127968 -0.0184204 0.0184201 -0.0127965 -0.0000096 0.0012780 + 3 0.0134289 -0.0151399 -0.0151403 0.0134291 0.0000897 -0.0016251 + 7 8 9 10 11 12 + 1 -0.0006065 0.0051573 -0.0059217 0.0059217 -0.0051573 0.0006065 + 2 -0.0015119 0.0080796 -0.0037187 0.0037189 -0.0080797 0.0015120 + 3 0.0017934 -0.0064608 0.0079139 0.0079138 -0.0064606 0.0017933 + 13 14 + 1 0.0000557 -0.0010317 + 2 0.0000096 -0.0012780 + 3 0.0000897 -0.0016250 + Max gradient component = 1.842E-02 + RMS gradient = 7.462E-03 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4562295867 0.8909224133 -0.4490311281 + 2 C 0.7718784770 -0.0571933940 0.5555453608 + 3 C -0.7718723632 0.0572206252 0.5555444901 + 4 C -1.4562238155 -0.8909150948 -0.4490129717 + 5 H 2.5362129994 0.8235469120 -0.3567630684 + 6 H 1.1633548444 1.9200504845 -0.2636313706 + 7 H 1.1894271169 0.6410970563 -1.4710568181 + 8 H 1.1460919840 0.2997602271 1.5134617298 + 9 H 1.0496672176 -1.1061818037 0.4712293027 + 10 H -1.0496611326 1.1062073633 0.4712077335 + 11 H -1.1460855435 -0.2997140080 1.5134680620 + 12 H -1.1894216940 -0.6411099965 -1.4710437045 + 13 H -2.5362071967 -0.8235377645 -0.3567458794 + 14 H -1.1633490100 -1.9200394907 -0.2635929146 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459177933 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 89.516 90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 26 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.926782 0.045007 0.060342 0.078294 0.078359 0.082994 + 0.083933 0.104538 0.104538 0.147903 0.160000 0.178990 + 0.219783 0.220704 0.278334 0.284171 0.349827 0.349948 + 0.350625 0.352787 0.352787 0.352862 0.352937 0.353471 + 0.353952 1.088889 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00068275 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00404733 + Step Taken. Stepsize is 0.169153 + + Maximum Tolerance Cnvgd? + Gradient 0.030070 0.000300 NO + Displacement 0.132107 0.001200 NO + Energy change 0.005915 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.175353 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4594010369 0.8887685586 -0.4489291995 + 2 C 0.7721232913 -0.0618030161 0.5535055867 + 3 C -0.7721171782 0.0618302068 0.5535046246 + 4 C -1.4593952656 -0.8887612380 -0.4489110847 + 5 H 2.5392892860 0.8234945819 -0.3535074364 + 6 H 1.1594313943 1.9116913805 -0.2452490358 + 7 H 1.1996724374 0.6574922173 -1.4783677848 + 8 H 1.1236515054 0.2670151123 1.5313199749 + 9 H 1.0730965913 -1.1001775298 0.4409821537 + 10 H -1.0730905165 1.1002024898 0.4409607115 + 11 H -1.1236450588 -0.2669685392 1.5313256503 + 12 H -1.1996670171 -0.6575053024 -1.4783543428 + 13 H -2.5392834822 -0.8234853698 -0.3534902474 + 14 H -1.1594255536 -1.9116800224 -0.2452107468 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.24220697 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542988 + C ( 3) 2.582320 1.549182 + C ( 4) 3.417453 2.582320 1.542988 + H ( 5) 1.086059 2.174695 3.516847 4.350908 + H ( 6) 1.085283 2.163954 2.791214 3.839566 1.760653 + H ( 7) 1.086596 2.197429 2.893315 3.243659 1.757112 1.759323 + H ( 8) 2.102544 1.089869 2.142933 3.453877 2.422039 2.421247 + H ( 9) 2.212935 1.086954 2.183515 2.692605 2.545869 3.090262 + H ( 10) 2.692605 2.183515 1.086954 2.212935 3.709048 2.472560 + H ( 11) 3.453877 2.142933 1.089869 2.102544 4.261314 3.621493 + H ( 12) 3.243659 2.893315 2.197429 1.086596 4.175935 3.699549 + H ( 13) 4.350908 3.516847 2.174695 1.086059 5.338955 4.601456 + H ( 14) 3.839566 2.791214 2.163954 1.085283 4.601456 4.471607 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.035864 + H ( 9) 2.605634 1.749459 + H ( 10) 3.007535 2.590127 3.073726 + H ( 11) 3.912887 2.309866 2.590127 1.749459 + H ( 12) 2.736064 3.912887 3.007535 2.605634 3.035864 + H ( 13) 4.175935 4.261314 3.709048 2.545869 2.422039 1.757112 + H ( 14) 3.699549 3.621493 2.472560 3.090262 2.421247 1.759323 + H ( 13) + H ( 14) 1.760653 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000004 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3368720313 1.82e-01 + 2 -155.4368238666 1.09e-02 + 3 -155.4599707409 2.83e-03 + 4 -155.4614587739 3.43e-04 + 5 -155.4614794515 1.80e-05 + 6 -155.4614795203 2.69e-06 + 7 -155.4614795215 3.80e-07 + 8 -155.4614795216 5.61e-08 + 9 -155.4614795216 7.18e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 1.00s + SCF energy in the final basis set = -155.4614795216 + Total energy in the final basis set = -155.4614795216 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0313 -11.0313 -1.0265 -0.9402 -0.8353 -0.7509 + -0.5909 -0.5880 -0.5489 -0.5125 -0.4863 -0.4784 -0.4424 -0.4151 + -0.4137 + -- Virtual -- + 0.6084 0.6128 0.6402 0.6837 0.6961 0.6993 0.7380 0.7521 + 0.7809 0.7943 0.7950 0.8221 0.8318 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177642 + 2 C -0.095625 + 3 C -0.095625 + 4 C -0.177642 + 5 H 0.057028 + 6 H 0.057055 + 7 H 0.054916 + 8 H 0.050221 + 9 H 0.054047 + 10 H 0.054047 + 11 H 0.050221 + 12 H 0.054916 + 13 H 0.057028 + 14 H 0.057055 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0757 + Tot 0.0757 + Quadrupole Moments (Debye-Ang) + XX -26.9838 XY -0.1926 YY -26.6050 + XZ 0.0000 YZ -0.0000 ZZ -26.9127 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2518 XYZ 0.4824 + YYZ -0.2114 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.7752 + Hexadecapole Moments (Debye-Ang^3) + XXXX -280.4100 XXXY -55.6462 XXYY -70.0884 + XYYY -57.4623 YYYY -119.0741 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -65.4167 XYZZ -18.6782 YYZZ -38.1749 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -93.2734 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002795 -0.0011850 0.0011850 0.0002795 -0.0000671 -0.0003645 + 2 0.0082842 -0.0202017 0.0202014 -0.0082841 -0.0002228 -0.0003106 + 3 0.0074370 -0.0107459 -0.0107463 0.0074372 -0.0000544 0.0000626 + 7 8 9 10 11 12 + 1 0.0006609 0.0011098 -0.0009992 0.0009992 -0.0011098 -0.0006609 + 2 0.0001607 0.0054218 -0.0008836 0.0008837 -0.0054219 -0.0001607 + 3 -0.0004226 -0.0019421 0.0056654 0.0056654 -0.0019420 -0.0004226 + 13 14 + 1 0.0000671 0.0003645 + 2 0.0002228 0.0003106 + 3 -0.0000544 0.0000626 + Max gradient component = 2.020E-02 + RMS gradient = 5.848E-03 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4594010369 0.8887685586 -0.4489291995 + 2 C 0.7721232913 -0.0618030161 0.5535055867 + 3 C -0.7721171782 0.0618302068 0.5535046246 + 4 C -1.4593952656 -0.8887612380 -0.4489110847 + 5 H 2.5392892860 0.8234945819 -0.3535074364 + 6 H 1.1594313943 1.9116913805 -0.2452490358 + 7 H 1.1996724374 0.6574922173 -1.4783677848 + 8 H 1.1236515054 0.2670151123 1.5313199749 + 9 H 1.0730965913 -1.1001775298 0.4409821537 + 10 H -1.0730905165 1.1002024898 0.4409607115 + 11 H -1.1236450588 -0.2669685392 1.5313256503 + 12 H -1.1996670171 -0.6575053024 -1.4783543428 + 13 H -2.5392834822 -0.8234853698 -0.3534902474 + 14 H -1.1594255536 -1.9116800224 -0.2452107468 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461479522 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 89.998 90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.913450 0.033206 0.045040 0.078238 0.078294 0.082954 + 0.084187 0.104538 0.104544 0.135433 0.159953 0.160000 + 0.199766 0.219783 0.243285 0.278153 0.287094 0.349846 + 0.351539 0.352786 0.352787 0.352862 0.353042 0.359164 + 1.112557 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000015 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00253284 + Step Taken. Stepsize is 0.262404 + + Maximum Tolerance Cnvgd? + Gradient 0.007246 0.000300 NO + Displacement 0.180071 0.001200 NO + Energy change -0.002302 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.221768 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4636829223 0.8977907007 -0.4421071255 + 2 C 0.7735044219 -0.0542118413 0.5558728850 + 3 C -0.7734983080 0.0542390790 0.5558720738 + 4 C -1.4636771487 -0.8977832449 -0.4420888304 + 5 H 2.5439764536 0.8218446251 -0.3582085604 + 6 H 1.1788564529 1.9236839920 -0.2298741589 + 7 H 1.1863261652 0.6738324860 -1.4681592356 + 8 H 1.1176189407 0.2239244965 1.5513646283 + 9 H 1.0864729185 -1.0818639329 0.3908656382 + 10 H -1.0864668609 1.0818878996 0.3908445636 + 11 H -1.1176124873 -0.2238775261 1.5513694476 + 12 H -1.1863207414 -0.6738453688 -1.4681454742 + 13 H -2.5439706514 -0.8218355062 -0.3581914025 + 14 H -1.1788506070 -1.9236723291 -0.2298356256 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.13078262 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542277 + C ( 3) 2.590853 1.550799 + C ( 4) 3.434170 2.590853 1.542277 + H ( 5) 1.086205 2.176601 3.525677 4.361817 + H ( 6) 1.085645 2.166513 2.814944 3.871524 1.758998 + H ( 7) 1.086217 2.190246 2.884703 3.247355 1.759861 1.759413 + H ( 8) 2.132554 1.089394 2.143857 3.448938 2.457331 2.462873 + H ( 9) 2.180634 1.086851 2.185738 2.689045 2.511879 3.070370 + H ( 10) 2.689045 2.185738 1.086851 2.180634 3.716022 2.495116 + H ( 11) 3.448938 2.143857 1.089394 2.132554 4.259960 3.613671 + H ( 12) 3.247355 2.884703 2.190246 1.086217 4.169432 3.724854 + H ( 13) 4.361817 3.525677 2.176601 1.086205 5.346858 4.627503 + H ( 14) 3.871524 2.814944 2.166513 1.085645 4.627503 4.512309 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.053631 + H ( 9) 2.558987 1.747230 + H ( 10) 2.964455 2.634559 3.066511 + H ( 11) 3.902764 2.279646 2.634559 1.747230 + H ( 12) 2.728679 3.902764 2.964455 2.558987 3.053631 + H ( 13) 4.169432 4.259960 3.716022 2.511879 2.457331 1.759861 + H ( 14) 3.724854 3.613671 2.495116 3.070370 2.462873 1.759413 + H ( 13) + H ( 14) 1.758998 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000006 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3359038335 1.82e-01 + 2 -155.4384951592 1.09e-02 + 3 -155.4616386360 2.83e-03 + 4 -155.4631255970 3.42e-04 + 5 -155.4631462448 1.81e-05 + 6 -155.4631463139 2.79e-06 + 7 -155.4631463153 3.81e-07 + 8 -155.4631463153 5.64e-08 + 9 -155.4631463153 7.09e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4631463153 + Total energy in the final basis set = -155.4631463153 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0379 -11.0314 -11.0314 -1.0260 -0.9405 -0.8354 -0.7514 + -0.5897 -0.5872 -0.5499 -0.5138 -0.4886 -0.4763 -0.4374 -0.4185 + -0.4157 + -- Virtual -- + 0.6091 0.6133 0.6365 0.6853 0.6983 0.6993 0.7382 0.7522 + 0.7818 0.7946 0.7955 0.8237 0.8289 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177866 + 2 C -0.095632 + 3 C -0.095632 + 4 C -0.177866 + 5 H 0.057309 + 6 H 0.056414 + 7 H 0.055646 + 8 H 0.050915 + 9 H 0.053215 + 10 H 0.053215 + 11 H 0.050915 + 12 H 0.055646 + 13 H 0.057309 + 14 H 0.056414 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0577 + Tot 0.0577 + Quadrupole Moments (Debye-Ang) + XX -26.9565 XY -0.2200 YY -26.7211 + XZ 0.0000 YZ -0.0000 ZZ -26.8266 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4048 XYZ 0.4823 + YYZ -0.4012 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.7907 + Hexadecapole Moments (Debye-Ang^3) + XXXX -281.4567 XXXY -56.5115 XXYY -70.5407 + XYYY -58.1107 YYYY -120.2640 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0001 + XXZZ -65.5677 XYZZ -18.9856 YYZZ -38.3966 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.4223 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0013018 -0.0014189 0.0014189 -0.0013018 0.0001887 -0.0003734 + 2 0.0028542 -0.0114121 0.0114120 -0.0028541 0.0004796 -0.0004020 + 3 0.0029499 -0.0060159 -0.0060161 0.0029500 0.0000738 0.0005778 + 7 8 9 10 11 12 + 1 0.0002748 -0.0010405 0.0011639 -0.0011639 0.0010405 -0.0002748 + 2 0.0002737 0.0019069 0.0007576 -0.0007575 -0.0019069 -0.0002737 + 3 -0.0002270 0.0003005 0.0023410 0.0023410 0.0003006 -0.0002270 + 13 14 + 1 -0.0001887 0.0003734 + 2 -0.0004796 0.0004020 + 3 0.0000738 0.0005778 + Max gradient component = 1.141E-02 + RMS gradient = 3.088E-03 + Gradient time: CPU 1.37 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4636829223 0.8977907007 -0.4421071255 + 2 C 0.7735044219 -0.0542118413 0.5558728850 + 3 C -0.7734983080 0.0542390790 0.5558720738 + 4 C -1.4636771487 -0.8977832449 -0.4420888304 + 5 H 2.5439764536 0.8218446251 -0.3582085604 + 6 H 1.1788564529 1.9236839920 -0.2298741589 + 7 H 1.1863261652 0.6738324860 -1.4681592356 + 8 H 1.1176189407 0.2239244965 1.5513646283 + 9 H 1.0864729185 -1.0818639329 0.3908656382 + 10 H -1.0864668609 1.0818878996 0.3908445636 + 11 H -1.1176124873 -0.2238775261 1.5513694476 + 12 H -1.1863207414 -0.6738453688 -1.4681454742 + 13 H -2.5439706514 -0.8218355062 -0.3581914025 + 14 H -1.1788506070 -1.9236723291 -0.2298356256 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463146315 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 89.999 90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 26 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.875470 0.019927 0.045063 0.078639 0.083102 0.084252 + 0.104538 0.104539 0.145006 0.159998 0.161316 0.219164 + 0.219783 0.243143 0.278701 0.287208 0.349948 0.349963 + 0.352005 0.352787 0.352857 0.352862 0.353100 0.353471 + 0.359368 1.178139 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001462 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00087827 + Step Taken. Stepsize is 0.189895 + + Maximum Tolerance Cnvgd? + Gradient 0.006078 0.000300 NO + Displacement 0.108975 0.001200 NO + Energy change -0.001667 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.212083 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4497383951 0.9036664721 -0.4368833880 + 2 C 0.7732304362 -0.0532965019 0.5643696201 + 3 C -0.7732243194 0.0533239080 0.5643688270 + 4 C -1.4497326196 -0.9036589127 -0.4368649812 + 5 H 2.5300514754 0.8108185447 -0.3778437403 + 6 H 1.1848661582 1.9330823033 -0.2147917768 + 7 H 1.1450872374 0.6889446426 -1.4572217473 + 8 H 1.1327277558 0.1872894481 1.5634538411 + 9 H 1.0766488709 -1.0777131629 0.3586713933 + 10 H -1.0766428242 1.0777364914 0.3586503976 + 11 H -1.1327212983 -0.1872422381 1.5634579393 + 12 H -1.1450818098 -0.6889573086 -1.4572077004 + 13 H -2.5300456798 -0.8108098150 -0.3778268056 + 14 H -1.1848603071 -1.9330703414 -0.2147530552 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.31197596 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541411 + C ( 3) 2.582083 1.550126 + C ( 4) 3.416630 2.582083 1.541411 + H ( 5) 1.085902 2.172759 3.517555 4.333774 + H ( 6) 1.085900 2.173071 2.823951 3.877825 1.759428 + H ( 7) 1.086282 2.185413 2.858454 3.211013 1.760124 1.758719 + H ( 8) 2.148265 1.088710 2.156101 3.443914 2.471829 2.492523 + H ( 9) 2.167480 1.088028 2.177978 2.654388 2.494271 3.066832 + H ( 10) 2.654388 2.177978 1.088028 2.167480 3.690788 2.484930 + H ( 11) 3.443914 2.156101 1.088710 2.148265 4.263881 3.609593 + H ( 12) 3.211013 2.858454 2.185413 1.086282 4.113509 3.721202 + H ( 13) 4.333774 3.517555 2.172759 1.085902 5.313592 4.621265 + H ( 14) 3.877825 2.823951 2.173071 1.085900 4.621265 4.534616 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.062073 + H ( 9) 2.534409 1.747821 + H ( 10) 2.895623 2.669413 3.046741 + H ( 11) 3.883378 2.296200 2.669413 1.747821 + H ( 12) 2.672730 3.883378 2.895623 2.534409 3.062073 + H ( 13) 4.113509 4.263881 3.690788 2.494271 2.471829 1.760124 + H ( 14) 3.721202 3.609593 2.484930 3.066832 2.492523 1.758719 + H ( 13) + H ( 14) 1.759428 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3383827304 1.82e-01 + 2 -155.4390458004 1.09e-02 + 3 -155.4621623072 2.83e-03 + 4 -155.4636460197 3.41e-04 + 5 -155.4636665213 1.79e-05 + 6 -155.4636665891 2.70e-06 + 7 -155.4636665904 3.74e-07 + 8 -155.4636665904 5.46e-08 + 9 -155.4636665904 6.84e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4636665904 + Total energy in the final basis set = -155.4636665904 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0377 -11.0315 -11.0315 -1.0265 -0.9402 -0.8348 -0.7521 + -0.5920 -0.5853 -0.5498 -0.5134 -0.4893 -0.4761 -0.4349 -0.4213 + -0.4155 + -- Virtual -- + 0.6075 0.6150 0.6368 0.6841 0.6991 0.7002 0.7374 0.7539 + 0.7834 0.7944 0.7948 0.8192 0.8335 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177768 + 2 C -0.095596 + 3 C -0.095596 + 4 C -0.177768 + 5 H 0.057245 + 6 H 0.056254 + 7 H 0.055903 + 8 H 0.051487 + 9 H 0.052474 + 10 H 0.052474 + 11 H 0.051487 + 12 H 0.055903 + 13 H 0.057245 + 14 H 0.056254 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0395 + Tot 0.0395 + Quadrupole Moments (Debye-Ang) + XX -26.9706 XY -0.2244 YY -26.7639 + XZ 0.0000 YZ 0.0000 ZZ -26.7913 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5404 XYZ 0.4867 + YYZ -0.5901 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.9979 + Hexadecapole Moments (Debye-Ang^3) + XXXX -277.9841 XXXY -56.3662 XXYY -70.1596 + XYYY -57.6120 YYYY -120.9619 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -64.8863 XYZZ -18.9167 YYZZ -38.6121 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.4391 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000407 -0.0008000 0.0008000 -0.0000407 -0.0002016 -0.0001885 + 2 0.0014209 -0.0048497 0.0048497 -0.0014208 0.0000113 -0.0000241 + 3 0.0015293 -0.0026516 -0.0026517 0.0015294 0.0004663 0.0000157 + 7 8 9 10 11 12 + 1 0.0000971 -0.0009208 0.0007978 -0.0007978 0.0009208 -0.0000971 + 2 0.0003068 -0.0001399 0.0000774 -0.0000774 0.0001399 -0.0003068 + 3 -0.0003885 0.0005942 0.0004346 0.0004346 0.0005942 -0.0003885 + 13 14 + 1 0.0002016 0.0001885 + 2 -0.0000113 0.0000241 + 3 0.0004663 0.0000157 + Max gradient component = 4.850E-03 + RMS gradient = 1.348E-03 + Gradient time: CPU 1.32 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4497383951 0.9036664721 -0.4368833880 + 2 C 0.7732304362 -0.0532965019 0.5643696201 + 3 C -0.7732243194 0.0533239080 0.5643688270 + 4 C -1.4497326196 -0.9036589127 -0.4368649812 + 5 H 2.5300514754 0.8108185447 -0.3778437403 + 6 H 1.1848661582 1.9330823033 -0.2147917768 + 7 H 1.1450872374 0.6889446426 -1.4572217473 + 8 H 1.1327277558 0.1872894481 1.5634538411 + 9 H 1.0766488709 -1.0777131629 0.3586713933 + 10 H -1.0766428242 1.0777364914 0.3586503976 + 11 H -1.1327212983 -0.1872422381 1.5634579393 + 12 H -1.1450818098 -0.6889573086 -1.4572077004 + 13 H -2.5300456798 -0.8108098150 -0.3778268056 + 14 H -1.1848603071 -1.9330703414 -0.2147530552 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463666590 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.848963 0.017145 0.045207 0.078483 0.083175 0.084051 + 0.104538 0.104947 0.143163 0.160008 0.164839 0.203701 + 0.245806 0.281658 0.287288 0.350141 0.351997 0.352787 + 0.352923 0.353471 0.354184 0.357855 1.217045 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000641 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00012498 + Step Taken. Stepsize is 0.059378 + + Maximum Tolerance Cnvgd? + Gradient 0.004122 0.000300 NO + Displacement 0.027705 0.001200 NO + Energy change -0.000520 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.080390 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4474325165 0.9063972814 -0.4344696347 + 2 C 0.7744554536 -0.0525274808 0.5678277316 + 3 C -0.7744493356 0.0525549554 0.5678269542 + 4 C -1.4474267403 -0.9063896742 -0.4344511745 + 5 H 2.5283568046 0.8090896528 -0.3900873638 + 6 H 1.1895815611 1.9361631228 -0.2064069953 + 7 H 1.1302812794 0.6945522593 -1.4512384075 + 8 H 1.1446343702 0.1789728749 1.5648453863 + 9 H 1.0718060241 -1.0758459186 0.3492834466 + 10 H -1.0717999806 1.0758690610 0.3492624863 + 11 H -1.1446279122 -0.1789256373 1.5648493238 + 12 H -1.1302758498 -0.6945648067 -1.4512242545 + 13 H -2.5283510132 -0.8090811658 -0.3900704640 + 14 H -1.1895757071 -1.9361509947 -0.2063682110 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.29750574 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541764 + C ( 3) 2.582713 1.552465 + C ( 4) 3.415612 2.582713 1.541764 + H ( 5) 1.086203 2.176271 3.521147 4.330322 + H ( 6) 1.085780 2.174088 2.829282 3.884060 1.759645 + H ( 7) 1.085947 2.182056 2.848997 3.200227 1.758913 1.759181 + H ( 8) 2.148975 1.088425 2.166312 3.448765 2.476590 2.495410 + H ( 9) 2.164406 1.087823 2.174789 2.643764 2.494232 3.065104 + H ( 10) 2.643764 2.174789 1.087823 2.164406 3.684961 2.482483 + H ( 11) 3.448765 2.166312 1.088425 2.148975 4.276537 3.613791 + H ( 12) 3.200227 2.848997 2.182056 1.085947 4.095434 3.721833 + H ( 13) 4.330322 3.521147 2.176271 1.086203 5.309310 4.625270 + H ( 14) 3.884060 2.829282 2.174088 1.085780 4.625270 4.544800 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059868 + H ( 9) 2.525789 1.748561 + H ( 10) 2.869907 2.682284 3.037256 + H ( 11) 3.877494 2.317070 2.682284 1.748561 + H ( 12) 2.653256 3.877494 2.869907 2.525789 3.059868 + H ( 13) 4.095434 4.276537 3.684961 2.494232 2.476590 1.758913 + H ( 14) 3.721833 3.613791 2.482483 3.065104 2.495410 1.759181 + H ( 13) + H ( 14) 1.759645 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3353921694 1.82e-01 + 2 -155.4390897134 1.09e-02 + 3 -155.4622172231 2.83e-03 + 4 -155.4637021966 3.40e-04 + 5 -155.4637226147 1.80e-05 + 6 -155.4637226826 2.73e-06 + 7 -155.4637226839 3.70e-07 + 8 -155.4637226839 5.22e-08 + 9 -155.4637226839 6.63e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4637226839 + Total energy in the final basis set = -155.4637226839 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0263 -0.9402 -0.8344 -0.7526 + -0.5927 -0.5851 -0.5494 -0.5134 -0.4888 -0.4760 -0.4341 -0.4219 + -0.4162 + -- Virtual -- + 0.6054 0.6148 0.6380 0.6847 0.6993 0.7001 0.7367 0.7545 + 0.7838 0.7938 0.7939 0.8181 0.8340 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177769 + 2 C -0.095682 + 3 C -0.095682 + 4 C -0.177769 + 5 H 0.057256 + 6 H 0.056259 + 7 H 0.055885 + 8 H 0.051751 + 9 H 0.052300 + 10 H 0.052300 + 11 H 0.051751 + 12 H 0.055885 + 13 H 0.057256 + 14 H 0.056259 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0333 + Tot 0.0333 + Quadrupole Moments (Debye-Ang) + XX -26.9512 XY -0.2094 YY -26.7762 + XZ 0.0000 YZ 0.0000 ZZ -26.7979 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6073 XYZ 0.4961 + YYZ -0.6457 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1111 + Hexadecapole Moments (Debye-Ang^3) + XXXX -277.4257 XXXY -56.3988 XXYY -70.1592 + XYYY -57.6202 YYYY -121.3355 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -64.7293 XYZZ -18.9500 YYZZ -38.6937 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.4882 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003583 0.0001219 -0.0001219 -0.0003583 0.0001433 -0.0001180 + 2 0.0015216 -0.0030396 0.0030396 -0.0015216 0.0002286 -0.0001333 + 3 0.0015777 -0.0015080 -0.0015080 0.0015777 -0.0000568 0.0000619 + 7 8 9 10 11 12 + 1 0.0001372 0.0001085 0.0000807 -0.0000807 -0.0001085 -0.0001372 + 2 -0.0000901 -0.0002108 0.0002882 -0.0002882 0.0002108 0.0000901 + 3 0.0000262 0.0000500 -0.0001509 -0.0001509 0.0000500 0.0000262 + 13 14 + 1 -0.0001433 0.0001180 + 2 -0.0002286 0.0001333 + 3 -0.0000568 0.0000619 + Max gradient component = 3.040E-03 + RMS gradient = 8.937E-04 + Gradient time: CPU 1.48 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4474325165 0.9063972814 -0.4344696347 + 2 C 0.7744554536 -0.0525274808 0.5678277316 + 3 C -0.7744493356 0.0525549554 0.5678269542 + 4 C -1.4474267403 -0.9063896742 -0.4344511745 + 5 H 2.5283568046 0.8090896528 -0.3900873638 + 6 H 1.1895815611 1.9361631228 -0.2064069953 + 7 H 1.1302812794 0.6945522593 -1.4512384075 + 8 H 1.1446343702 0.1789728749 1.5648453863 + 9 H 1.0718060241 -1.0758459186 0.3492834466 + 10 H -1.0717999806 1.0758690610 0.3492624863 + 11 H -1.1446279122 -0.1789256373 1.5648493238 + 12 H -1.1302758498 -0.6945648067 -1.4512242545 + 13 H -2.5283510132 -0.8090811658 -0.3900704640 + 14 H -1.1895757071 -1.9361509947 -0.2063682110 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463722684 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017883 0.044491 0.077630 0.083190 0.083809 0.106724 + 0.138317 0.160065 0.172595 0.188798 0.249158 0.286285 + 0.309249 0.350411 0.351918 0.352933 0.356818 0.361575 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001099 + Step Taken. Stepsize is 0.010137 + + Maximum Tolerance Cnvgd? + Gradient 0.000962 0.000300 NO + Displacement 0.006821 0.001200 NO + Energy change -0.000056 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.018828 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4450943655 0.9064033605 -0.4345848888 + 2 C 0.7737120238 -0.0528506449 0.5682236645 + 3 C -0.7737059057 0.0528781273 0.5682228804 + 4 C -1.4450885893 -0.9063957556 -0.4345664293 + 5 H 2.5257312822 0.8067735322 -0.3916837359 + 6 H 1.1893699387 1.9367092477 -0.2061119597 + 7 H 1.1257546850 0.6954163600 -1.4508994053 + 8 H 1.1446567619 0.1792127871 1.5647776096 + 9 H 1.0695826907 -1.0769335496 0.3500329015 + 10 H -1.0695766470 1.0769567068 0.3500119190 + 11 H -1.1446503040 -0.1791655508 1.5647815518 + 12 H -1.1257492553 -0.6954289007 -1.4508852367 + 13 H -2.5257254914 -0.8067650769 -0.3916668829 + 14 H -1.1893640846 -1.9366971138 -0.2060731646 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.35240030 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541605 + C ( 3) 2.580156 1.551026 + C ( 4) 3.411656 2.580156 1.541605 + H ( 5) 1.086068 2.174844 3.517963 4.324835 + H ( 6) 1.085875 2.175021 2.828795 3.882758 1.759845 + H ( 7) 1.085997 2.181902 2.845639 3.194991 1.759054 1.759077 + H ( 8) 2.148609 1.088381 2.165455 3.447130 2.475670 2.495364 + H ( 9) 2.165701 1.088068 2.172969 2.639744 2.493765 3.066870 + H ( 10) 2.639744 2.172969 1.088068 2.165701 3.680944 2.480179 + H ( 11) 3.447130 2.165455 1.088381 2.148609 4.274521 3.613951 + H ( 12) 3.194991 2.845639 2.181902 1.085997 4.088011 3.719864 + H ( 13) 4.324835 3.517963 2.174844 1.086068 5.302898 4.622014 + H ( 14) 3.882758 2.828795 2.175021 1.085875 4.622014 4.545509 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059597 + H ( 9) 2.527397 1.749041 + H ( 10) 2.865019 2.680379 3.035662 + H ( 11) 3.874786 2.317188 2.680379 1.749041 + H ( 12) 2.646454 3.874786 2.865019 2.527397 3.059597 + H ( 13) 4.088011 4.274521 3.680944 2.493765 2.475670 1.759054 + H ( 14) 3.719864 3.613951 2.480179 3.066870 2.495364 1.759077 + H ( 13) + H ( 14) 1.759845 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3375359768 1.82e-01 + 2 -155.4391073892 1.09e-02 + 3 -155.4622243646 2.83e-03 + 4 -155.4637079746 3.40e-04 + 5 -155.4637283711 1.79e-05 + 6 -155.4637284386 2.71e-06 + 7 -155.4637284399 3.67e-07 + 8 -155.4637284399 5.16e-08 + 9 -155.4637284399 6.56e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.03s wall 0.00s + SCF energy in the final basis set = -155.4637284399 + Total energy in the final basis set = -155.4637284399 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0377 -11.0315 -11.0315 -1.0266 -0.9402 -0.8344 -0.7525 + -0.5929 -0.5852 -0.5494 -0.5133 -0.4888 -0.4763 -0.4342 -0.4218 + -0.4162 + -- Virtual -- + 0.6060 0.6147 0.6386 0.6843 0.6996 0.6999 0.7365 0.7548 + 0.7841 0.7938 0.7940 0.8182 0.8343 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177742 + 2 C -0.095664 + 3 C -0.095664 + 4 C -0.177742 + 5 H 0.057234 + 6 H 0.056282 + 7 H 0.055862 + 8 H 0.051739 + 9 H 0.052288 + 10 H 0.052288 + 11 H 0.051739 + 12 H 0.055862 + 13 H 0.057234 + 14 H 0.056282 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0331 + Tot 0.0331 + Quadrupole Moments (Debye-Ang) + XX -26.9615 XY -0.2095 YY -26.7693 + XZ 0.0000 YZ -0.0000 ZZ -26.8002 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6061 XYZ 0.4984 + YYZ -0.6472 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1168 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.7898 XXXY -56.3284 XXYY -70.0488 + XYYY -57.4949 YYYY -121.3106 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -64.6237 XYZZ -18.9142 YYZZ -38.6994 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.5390 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000636 -0.0004071 0.0004071 -0.0000636 -0.0000157 -0.0000822 + 2 0.0017834 -0.0030132 0.0030132 -0.0017834 0.0000593 0.0000291 + 3 0.0017485 -0.0016508 -0.0016509 0.0017485 0.0001033 -0.0000853 + 7 8 9 10 11 12 + 1 0.0000739 0.0000648 -0.0001334 0.0001334 -0.0000648 -0.0000739 + 2 -0.0000811 -0.0001423 -0.0000580 0.0000580 0.0001423 0.0000811 + 3 -0.0000088 0.0000084 -0.0001152 -0.0001152 0.0000084 -0.0000088 + 13 14 + 1 0.0000157 0.0000822 + 2 -0.0000593 -0.0000291 + 3 0.0001033 -0.0000853 + Max gradient component = 3.013E-03 + RMS gradient = 9.338E-04 + Gradient time: CPU 1.22 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4450943655 0.9064033605 -0.4345848888 + 2 C 0.7737120238 -0.0528506449 0.5682236645 + 3 C -0.7737059057 0.0528781273 0.5682228804 + 4 C -1.4450885893 -0.9063957556 -0.4345664293 + 5 H 2.5257312822 0.8067735322 -0.3916837359 + 6 H 1.1893699387 1.9367092477 -0.2061119597 + 7 H 1.1257546850 0.6954163600 -1.4508994053 + 8 H 1.1446567619 0.1792127871 1.5647776096 + 9 H 1.0695826907 -1.0769335496 0.3500329015 + 10 H -1.0695766470 1.0769567068 0.3500119190 + 11 H -1.1446503040 -0.1791655508 1.5647815518 + 12 H -1.1257492553 -0.6954289007 -1.4508852367 + 13 H -2.5257254914 -0.8067650769 -0.3916668829 + 14 H -1.1893640846 -1.9366971138 -0.2060731646 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463728440 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017757 0.028361 0.078374 0.083428 0.083943 0.108289 + 0.140087 0.160104 0.172330 0.201274 0.248934 0.286099 + 0.341183 0.350457 0.352069 0.352916 0.357429 0.444590 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000331 + Step Taken. Stepsize is 0.010268 + + Maximum Tolerance Cnvgd? + Gradient 0.000242 0.000300 YES + Displacement 0.008624 0.001200 NO + Energy change -0.000006 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.008864 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4449974841 0.9065754325 -0.4346725427 + 2 C 0.7738153767 -0.0527651113 0.5681367245 + 3 C -0.7738092587 0.0527925920 0.5681359421 + 4 C -1.4449917080 -0.9065678293 -0.4346540799 + 5 H 2.5255428185 0.8057008402 -0.3928877391 + 6 H 1.1905641606 1.9369604940 -0.2051843556 + 7 H 1.1244565680 0.6967855845 -1.4508723709 + 8 H 1.1447705660 0.1804280765 1.5644117234 + 9 H 1.0699489597 -1.0769766584 0.3508227268 + 10 H -1.0699429157 1.0769998313 0.3508017434 + 11 H -1.1447641082 -0.1803808475 1.5644156897 + 12 H -1.1244511383 -0.6967981247 -1.4508581756 + 13 H -2.5255370281 -0.8056924087 -0.3928709075 + 14 H -1.1905583062 -1.9369483417 -0.2051455551 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.34963003 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541573 + C ( 3) 2.580247 1.551220 + C ( 4) 3.411675 2.580247 1.541573 + H ( 5) 1.086048 2.174645 3.517977 4.324205 + H ( 6) 1.085861 2.175020 2.829642 3.883872 1.759872 + H ( 7) 1.086011 2.182011 2.845090 3.194606 1.759044 1.759018 + H ( 8) 2.147967 1.088371 2.165596 3.447418 2.475585 2.493787 + H ( 9) 2.166136 1.088085 2.173257 2.640254 2.493258 3.067166 + H ( 10) 2.640254 2.173257 1.088085 2.166136 3.681602 2.481642 + H ( 11) 3.447418 2.165596 1.088371 2.147967 4.274874 3.615021 + H ( 12) 3.194606 2.845090 2.182011 1.086011 4.086473 3.721248 + H ( 13) 4.324205 3.517977 2.174645 1.086048 5.301886 4.622421 + H ( 14) 3.883872 2.829642 2.175020 1.085861 4.622421 4.547187 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059244 + H ( 9) 2.528895 1.749132 + H ( 10) 2.864608 2.679859 3.036240 + H ( 11) 3.874370 2.317790 2.679859 1.749132 + H ( 12) 2.645687 3.874370 2.864608 2.528895 3.059244 + H ( 13) 4.086473 4.274874 3.681602 2.493258 2.475585 1.759044 + H ( 14) 3.721248 3.615021 2.481642 3.067166 2.493787 1.759018 + H ( 13) + H ( 14) 1.759872 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3373796347 1.82e-01 + 2 -155.4391105505 1.09e-02 + 3 -155.4622272406 2.83e-03 + 4 -155.4637108860 3.40e-04 + 5 -155.4637312726 1.79e-05 + 6 -155.4637313401 2.71e-06 + 7 -155.4637313414 3.67e-07 + 8 -155.4637313414 5.16e-08 + 9 -155.4637313414 6.56e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.05s wall 1.00s + SCF energy in the final basis set = -155.4637313414 + Total energy in the final basis set = -155.4637313414 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0377 -11.0315 -11.0315 -1.0266 -0.9402 -0.8344 -0.7525 + -0.5928 -0.5853 -0.5494 -0.5133 -0.4887 -0.4764 -0.4343 -0.4217 + -0.4162 + -- Virtual -- + 0.6061 0.6147 0.6386 0.6842 0.6996 0.6998 0.7364 0.7547 + 0.7842 0.7938 0.7941 0.8183 0.8341 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177752 + 2 C -0.095651 + 3 C -0.095651 + 4 C -0.177752 + 5 H 0.057234 + 6 H 0.056295 + 7 H 0.055847 + 8 H 0.051728 + 9 H 0.052299 + 10 H 0.052299 + 11 H 0.051728 + 12 H 0.055847 + 13 H 0.057234 + 14 H 0.056295 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0335 + Tot 0.0335 + Quadrupole Moments (Debye-Ang) + XX -26.9610 XY -0.2096 YY -26.7675 + XZ 0.0000 YZ -0.0000 ZZ -26.8021 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6052 XYZ 0.4994 + YYZ -0.6422 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1158 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.7894 XXXY -56.3562 XXYY -70.0509 + XYYY -57.5015 YYYY -121.3357 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -64.6250 XYZZ -18.9150 YYZZ -38.7005 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.5496 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000631 -0.0002534 0.0002534 -0.0000631 -0.0000373 -0.0000725 + 2 0.0018620 -0.0031659 0.0031659 -0.0018619 0.0000315 0.0000277 + 3 0.0018615 -0.0017348 -0.0017349 0.0018615 0.0001099 -0.0001058 + 7 8 9 10 11 12 + 1 0.0000629 0.0000981 -0.0001295 0.0001295 -0.0000981 -0.0000629 + 2 -0.0000706 -0.0000631 -0.0000940 0.0000940 0.0000631 0.0000706 + 3 -0.0000174 -0.0000439 -0.0000695 -0.0000695 -0.0000439 -0.0000174 + 13 14 + 1 0.0000373 0.0000725 + 2 -0.0000315 -0.0000277 + 3 0.0001099 -0.0001058 + Max gradient component = 3.166E-03 + RMS gradient = 9.788E-04 + Gradient time: CPU 1.42 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4449974841 0.9065754325 -0.4346725427 + 2 C 0.7738153767 -0.0527651113 0.5681367245 + 3 C -0.7738092587 0.0527925920 0.5681359421 + 4 C -1.4449917080 -0.9065678293 -0.4346540799 + 5 H 2.5255428185 0.8057008402 -0.3928877391 + 6 H 1.1905641606 1.9369604940 -0.2051843556 + 7 H 1.1244565680 0.6967855845 -1.4508723709 + 8 H 1.1447705660 0.1804280765 1.5644117234 + 9 H 1.0699489597 -1.0769766584 0.3508227268 + 10 H -1.0699429157 1.0769998313 0.3508017434 + 11 H -1.1447641082 -0.1803808475 1.5644156897 + 12 H -1.1244511383 -0.6967981247 -1.4508581756 + 13 H -2.5255370281 -0.8056924087 -0.3928709075 + 14 H -1.1905583062 -1.9369483417 -0.2051455551 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463731341 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004879 0.022436 0.078557 0.083498 0.084141 0.110647 + 0.142823 0.160117 0.176293 0.215259 0.250785 0.292045 + 0.347397 0.351825 0.352643 0.356469 0.362906 0.411371 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001518 + Step Taken. Stepsize is 0.054776 + + Maximum Tolerance Cnvgd? + Gradient 0.000261 0.000300 YES + Displacement 0.041502 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.054484 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4441190479 0.9079135389 -0.4348987620 + 2 C 0.7739810918 -0.0521073057 0.5679986775 + 3 C -0.7739749738 0.0521347837 0.5679979082 + 4 C -1.4441132718 -0.9079059403 -0.4348802729 + 5 H 2.5242911080 0.7998648191 -0.4017251334 + 6 H 1.1979757071 1.9386163017 -0.1980992551 + 7 H 1.1149260567 0.7057073316 -1.4498651097 + 8 H 1.1447088534 0.1841129476 1.5636566821 + 9 H 1.0711776048 -1.0763758206 0.3526869581 + 10 H -1.0711715601 1.0763990305 0.3526659872 + 11 H -1.1447023958 -0.1840657336 1.5636607214 + 12 H -1.1149206266 -0.7057198517 -1.4498507408 + 13 H -2.5242853206 -0.7998565628 -0.4017084178 + 14 H -1.1979698503 -1.9386040090 -0.1980604193 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.34601638 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541599 + C ( 3) 2.580329 1.551462 + C ( 4) 3.411611 2.580329 1.541599 + H ( 5) 1.086069 2.174812 3.518241 4.320395 + H ( 6) 1.085822 2.174778 2.834485 3.890937 1.759924 + H ( 7) 1.086007 2.182270 2.840225 3.191022 1.758912 1.758943 + H ( 8) 2.146569 1.088381 2.165664 3.447993 2.478936 2.486947 + H ( 9) 2.167206 1.088031 2.173588 2.641085 2.490172 3.067511 + H ( 10) 2.641085 2.173588 1.088031 2.167206 3.684146 2.489134 + H ( 11) 3.447993 2.165664 1.088381 2.146569 4.276959 3.619077 + H ( 12) 3.191022 2.840225 2.182270 1.086007 4.075440 3.729462 + H ( 13) 4.320395 3.518241 2.174812 1.086069 5.295964 4.625572 + H ( 14) 3.890937 2.834485 2.174778 1.085822 4.625572 4.557784 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058474 + H ( 9) 2.535139 1.749482 + H ( 10) 2.857543 2.678208 3.037120 + H ( 11) 3.870265 2.318827 2.678208 1.749482 + H ( 12) 2.639004 3.870265 2.857543 2.535139 3.058474 + H ( 13) 4.075440 4.276959 3.684146 2.490172 2.478936 1.758912 + H ( 14) 3.729462 3.619077 2.489134 3.067511 2.486947 1.758943 + H ( 13) + H ( 14) 1.759924 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3370826987 1.82e-01 + 2 -155.4391207135 1.09e-02 + 3 -155.4622373011 2.83e-03 + 4 -155.4637209486 3.40e-04 + 5 -155.4637413110 1.79e-05 + 6 -155.4637413786 2.71e-06 + 7 -155.4637413799 3.67e-07 + 8 -155.4637413799 5.14e-08 + 9 -155.4637413799 6.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4637413799 + Total energy in the final basis set = -155.4637413799 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0265 -0.9402 -0.8344 -0.7524 + -0.5928 -0.5854 -0.5494 -0.5131 -0.4886 -0.4765 -0.4344 -0.4216 + -0.4162 + -- Virtual -- + 0.6065 0.6147 0.6388 0.6841 0.6995 0.6995 0.7359 0.7545 + 0.7845 0.7936 0.7941 0.8188 0.8340 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177765 + 2 C -0.095635 + 3 C -0.095635 + 4 C -0.177765 + 5 H 0.057225 + 6 H 0.056317 + 7 H 0.055813 + 8 H 0.051709 + 9 H 0.052336 + 10 H 0.052336 + 11 H 0.051709 + 12 H 0.055813 + 13 H 0.057225 + 14 H 0.056317 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0344 + Tot 0.0344 + Quadrupole Moments (Debye-Ang) + XX -26.9601 XY -0.2086 YY -26.7640 + XZ 0.0000 YZ -0.0000 ZZ -26.8059 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6210 XYZ 0.5031 + YYZ -0.6208 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1091 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.6061 XXXY -56.5081 XXYY -70.0438 + XYYY -57.5419 YYYY -121.5441 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -64.6000 XYZZ -18.9290 YYZZ -38.7212 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.5940 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000772 -0.0000836 0.0000836 -0.0000772 -0.0000190 -0.0000295 + 2 0.0020354 -0.0035612 0.0035612 -0.0020354 -0.0000092 0.0000057 + 3 0.0020571 -0.0019157 -0.0019158 0.0020571 0.0000425 -0.0000929 + 7 8 9 10 11 12 + 1 0.0000455 0.0001381 -0.0001533 0.0001533 -0.0001381 -0.0000455 + 2 -0.0000400 0.0001770 -0.0000933 0.0000933 -0.0001770 0.0000400 + 3 -0.0000041 -0.0001253 0.0000384 0.0000384 -0.0001253 -0.0000041 + 13 14 + 1 0.0000190 0.0000295 + 2 0.0000092 -0.0000057 + 3 0.0000425 -0.0000929 + Max gradient component = 3.561E-03 + RMS gradient = 1.088E-03 + Gradient time: CPU 1.23 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4441190479 0.9079135389 -0.4348987620 + 2 C 0.7739810918 -0.0521073057 0.5679986775 + 3 C -0.7739749738 0.0521347837 0.5679979082 + 4 C -1.4441132718 -0.9079059403 -0.4348802729 + 5 H 2.5242911080 0.7998648191 -0.4017251334 + 6 H 1.1979757071 1.9386163017 -0.1980992551 + 7 H 1.1149260567 0.7057073316 -1.4498651097 + 8 H 1.1447088534 0.1841129476 1.5636566821 + 9 H 1.0711776048 -1.0763758206 0.3526869581 + 10 H -1.0711715601 1.0763990305 0.3526659872 + 11 H -1.1447023958 -0.1840657336 1.5636607214 + 12 H -1.1149206266 -0.7057198517 -1.4498507408 + 13 H -2.5242853206 -0.7998565628 -0.4017084178 + 14 H -1.1979698503 -1.9386040090 -0.1980604193 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463741380 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002963 0.024311 0.079173 0.083496 0.084204 0.110893 + 0.145074 0.160316 0.176292 0.213564 0.251245 0.291573 + 0.347590 0.351818 0.352652 0.356482 0.362941 0.416036 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000655 + Step Taken. Stepsize is 0.039908 + + Maximum Tolerance Cnvgd? + Gradient 0.000413 0.000300 NO + Displacement 0.024904 0.001200 NO + Energy change -0.000010 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.043670 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4431684847 0.9090878804 -0.4348883542 + 2 C 0.7740984053 -0.0515326647 0.5680836370 + 3 C -0.7740922872 0.0515601443 0.5680828792 + 4 C -1.4431627086 -0.9090802815 -0.4348698422 + 5 H 2.5229514339 0.7954395275 -0.4088018804 + 6 H 1.2037336775 1.9400176959 -0.1922287080 + 7 H 1.1066307757 0.7128008747 -1.4486124943 + 8 H 1.1445853109 0.1845502666 1.5638461017 + 9 H 1.0723491996 -1.0754177827 0.3523556849 + 10 H -1.0723431551 1.0754409860 0.3523347333 + 11 H -1.1445788533 -0.1845030488 1.5638501497 + 12 H -1.1066253452 -0.7128133700 -1.4485979877 + 13 H -2.5229456489 -0.7954314115 -0.4087852530 + 14 H -1.2037278187 -1.9400052868 -0.1921898425 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.34824674 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541557 + C ( 3) 2.580223 1.551619 + C ( 4) 3.411252 2.580223 1.541557 + H ( 5) 1.086061 2.174892 3.518261 4.316958 + H ( 6) 1.085831 2.174611 2.838334 3.896446 1.759914 + H ( 7) 1.086012 2.182166 2.835740 3.187416 1.758977 1.758974 + H ( 8) 2.146869 1.088365 2.165769 3.447801 2.482825 2.483740 + H ( 9) 2.166916 1.088041 2.173928 2.641059 2.486708 3.067032 + H ( 10) 2.641059 2.173928 1.088041 2.166916 3.685631 2.494908 + H ( 11) 3.447801 2.165769 1.088365 2.146869 4.278133 3.621046 + H ( 12) 3.187416 2.835740 2.182166 1.086012 4.065689 3.735470 + H ( 13) 4.316958 3.518261 2.174892 1.086061 5.290742 4.627928 + H ( 14) 3.896446 2.838334 2.174611 1.085831 4.627928 4.566229 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058659 + H ( 9) 2.538186 1.749413 + H ( 10) 2.850061 2.678846 3.037416 + H ( 11) 3.866268 2.318722 2.678846 1.749413 + H ( 12) 2.632656 3.866268 2.850061 2.538186 3.058659 + H ( 13) 4.065689 4.278133 3.685631 2.486708 2.482825 1.758977 + H ( 14) 3.735470 3.621046 2.494908 3.067032 2.483740 1.758974 + H ( 13) + H ( 14) 1.759914 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3369832096 1.82e-01 + 2 -155.4391251182 1.09e-02 + 3 -155.4622417295 2.83e-03 + 4 -155.4637253384 3.40e-04 + 5 -155.4637456907 1.79e-05 + 6 -155.4637457584 2.71e-06 + 7 -155.4637457597 3.67e-07 + 8 -155.4637457597 5.15e-08 + 9 -155.4637457597 6.55e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4637457597 + Total energy in the final basis set = -155.4637457597 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0265 -0.9402 -0.8344 -0.7524 + -0.5929 -0.5853 -0.5495 -0.5130 -0.4886 -0.4766 -0.4343 -0.4217 + -0.4162 + -- Virtual -- + 0.6066 0.6149 0.6387 0.6840 0.6995 0.6995 0.7354 0.7543 + 0.7847 0.7936 0.7940 0.8190 0.8342 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177763 + 2 C -0.095632 + 3 C -0.095632 + 4 C -0.177763 + 5 H 0.057228 + 6 H 0.056312 + 7 H 0.055821 + 8 H 0.051714 + 9 H 0.052320 + 10 H 0.052320 + 11 H 0.051714 + 12 H 0.055821 + 13 H 0.057228 + 14 H 0.056312 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0343 + Tot 0.0343 + Quadrupole Moments (Debye-Ang) + XX -26.9594 XY -0.2095 YY -26.7658 + XZ 0.0000 YZ -0.0000 ZZ -26.8052 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6381 XYZ 0.5049 + YYZ -0.6114 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1046 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.3889 XXXY -56.6162 XXYY -70.0296 + XYYY -57.5581 YYYY -121.7250 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -64.5647 XYZZ -18.9418 YYZZ -38.7426 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.6125 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000970 0.0000151 -0.0000151 -0.0000970 -0.0000268 -0.0000076 + 2 0.0019441 -0.0034833 0.0034832 -0.0019441 -0.0000246 0.0000046 + 3 0.0019984 -0.0018894 -0.0018895 0.0019985 0.0000213 -0.0000457 + 7 8 9 10 11 12 + 1 0.0000076 0.0000830 -0.0000624 0.0000624 -0.0000830 -0.0000076 + 2 -0.0000197 0.0001572 -0.0000668 0.0000668 -0.0001572 0.0000197 + 3 -0.0000075 -0.0001103 0.0000333 0.0000333 -0.0001103 -0.0000075 + 13 14 + 1 0.0000268 0.0000076 + 2 0.0000246 -0.0000046 + 3 0.0000213 -0.0000457 + Max gradient component = 3.483E-03 + RMS gradient = 1.059E-03 + Gradient time: CPU 1.38 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4431684847 0.9090878804 -0.4348883542 + 2 C 0.7740984053 -0.0515326647 0.5680836370 + 3 C -0.7740922872 0.0515601443 0.5680828792 + 4 C -1.4431627086 -0.9090802815 -0.4348698422 + 5 H 2.5229514339 0.7954395275 -0.4088018804 + 6 H 1.2037336775 1.9400176959 -0.1922287080 + 7 H 1.1066307757 0.7128008747 -1.4486124943 + 8 H 1.1445853109 0.1845502666 1.5638461017 + 9 H 1.0723491996 -1.0754177827 0.3523556849 + 10 H -1.0723431551 1.0754409860 0.3523347333 + 11 H -1.1445788533 -0.1845030488 1.5638501497 + 12 H -1.1066253452 -0.7128133700 -1.4485979877 + 13 H -2.5229456489 -0.7954314115 -0.4087852530 + 14 H -1.2037278187 -1.9400052868 -0.1921898425 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463745760 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002570 0.021658 0.077003 0.083342 0.083833 0.110738 + 0.138584 0.160414 0.176296 0.199947 0.252532 0.290306 + 0.347711 0.351931 0.352661 0.356702 0.359357 0.417597 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000227 + Step Taken. Stepsize is 0.019074 + + Maximum Tolerance Cnvgd? + Gradient 0.000260 0.000300 YES + Displacement 0.014197 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.021780 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4427776937 0.9098082255 -0.4348255614 + 2 C 0.7740275877 -0.0511495897 0.5681679070 + 3 C -0.7740214696 0.0511770711 0.5681671568 + 4 C -1.4427719176 -0.9098006254 -0.4348070352 + 5 H 2.5223908018 0.7935828796 -0.4122692570 + 6 H 1.2066314910 1.9408195800 -0.1892883307 + 7 H 1.1026703620 0.7164623071 -1.4479020405 + 8 H 1.1442198805 0.1837134276 1.5643584823 + 9 H 1.0727439573 -1.0746735008 0.3515127515 + 10 H -1.0727379130 1.0746966874 0.3514918147 + 11 H -1.1442134227 -0.1836661996 1.5643625135 + 12 H -1.1026649312 -0.7164747884 -1.4478874626 + 13 H -2.5223850180 -0.7935748323 -0.4122526666 + 14 H -1.2066256312 -1.9408071126 -0.1892494482 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.34866040 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541643 + C ( 3) 2.580202 1.551427 + C ( 4) 3.411359 2.580202 1.541643 + H ( 5) 1.086085 2.175225 3.518346 4.315616 + H ( 6) 1.085835 2.174587 2.840330 3.899443 1.759857 + H ( 7) 1.085992 2.182149 2.833569 3.185964 1.759002 1.758968 + H ( 8) 2.147810 1.088393 2.165551 3.447457 2.485629 2.483263 + H ( 9) 2.166430 1.088013 2.173711 2.640701 2.484999 3.066527 + H ( 10) 2.640701 2.173711 1.088013 2.166430 3.686096 2.497626 + H ( 11) 3.447457 2.165551 1.088393 2.147810 4.278560 3.621492 + H ( 12) 3.185964 2.833569 2.182149 1.085992 4.061257 3.738734 + H ( 13) 4.315616 3.518346 2.175225 1.086085 5.288557 4.629491 + H ( 14) 3.899443 2.840330 2.174587 1.085835 4.629491 4.570649 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059291 + H ( 9) 2.539086 1.749183 + H ( 10) 2.845795 2.679515 3.036920 + H ( 11) 3.864254 2.317735 2.679515 1.749183 + H ( 12) 2.629983 3.864254 2.845795 2.539086 3.059291 + H ( 13) 4.061257 4.278560 3.686096 2.484999 2.485629 1.759002 + H ( 14) 3.738734 3.621492 2.497626 3.066527 2.483263 1.758968 + H ( 13) + H ( 14) 1.759857 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3369795509 1.82e-01 + 2 -155.4391245859 1.09e-02 + 3 -155.4622429626 2.83e-03 + 4 -155.4637266092 3.40e-04 + 5 -155.4637469787 1.79e-05 + 6 -155.4637470464 2.71e-06 + 7 -155.4637470477 3.68e-07 + 8 -155.4637470477 5.16e-08 + 9 -155.4637470477 6.56e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4637470477 + Total energy in the final basis set = -155.4637470477 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0265 -0.9402 -0.8344 -0.7525 + -0.5929 -0.5852 -0.5495 -0.5130 -0.4887 -0.4766 -0.4342 -0.4218 + -0.4162 + -- Virtual -- + 0.6065 0.6150 0.6386 0.6840 0.6995 0.6995 0.7352 0.7543 + 0.7848 0.7936 0.7939 0.8190 0.8345 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177756 + 2 C -0.095643 + 3 C -0.095643 + 4 C -0.177756 + 5 H 0.057231 + 6 H 0.056298 + 7 H 0.055844 + 8 H 0.051726 + 9 H 0.052300 + 10 H 0.052300 + 11 H 0.051726 + 12 H 0.055844 + 13 H 0.057231 + 14 H 0.056298 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0340 + Tot 0.0340 + Quadrupole Moments (Debye-Ang) + XX -26.9596 XY -0.2096 YY -26.7685 + XZ 0.0000 YZ -0.0000 ZZ -26.8022 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6506 XYZ 0.5039 + YYZ -0.6099 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1005 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.2783 XXXY -56.6771 XXYY -70.0263 + XYYY -57.5782 YYYY -121.8376 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0001 + XXZZ -64.5458 XYZZ -18.9547 YYZZ -38.7581 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.6131 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001170 -0.0001615 0.0001615 -0.0001170 0.0000003 0.0000056 + 2 0.0018396 -0.0032816 0.0032816 -0.0018395 -0.0000035 -0.0000070 + 3 0.0018191 -0.0017961 -0.0017961 0.0018191 -0.0000066 -0.0000113 + 7 8 9 10 11 12 + 1 0.0000059 0.0000130 -0.0000235 0.0000235 -0.0000130 -0.0000059 + 2 0.0000052 0.0000516 -0.0000037 0.0000037 -0.0000516 -0.0000052 + 3 0.0000011 -0.0000188 0.0000127 0.0000127 -0.0000188 0.0000011 + 13 14 + 1 -0.0000003 -0.0000056 + 2 0.0000035 0.0000070 + 3 -0.0000066 -0.0000113 + Max gradient component = 3.282E-03 + RMS gradient = 9.936E-04 + Gradient time: CPU 1.48 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4427776937 0.9098082255 -0.4348255614 + 2 C 0.7740275877 -0.0511495897 0.5681679070 + 3 C -0.7740214696 0.0511770711 0.5681671568 + 4 C -1.4427719176 -0.9098006254 -0.4348070352 + 5 H 2.5223908018 0.7935828796 -0.4122692570 + 6 H 1.2066314910 1.9408195800 -0.1892883307 + 7 H 1.1026703620 0.7164623071 -1.4479020405 + 8 H 1.1442198805 0.1837134276 1.5643584823 + 9 H 1.0727439573 -1.0746735008 0.3515127515 + 10 H -1.0727379130 1.0746966874 0.3514918147 + 11 H -1.1442134227 -0.1836661996 1.5643625135 + 12 H -1.1026649312 -0.7164747884 -1.4478874626 + 13 H -2.5223850180 -0.7935748323 -0.4122526666 + 14 H -1.2066256312 -1.9408071126 -0.1892494482 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463747048 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002841 0.018688 0.073991 0.083263 0.083795 0.110708 + 0.133910 0.160599 0.176270 0.194646 0.252766 0.294832 + 0.347627 0.351942 0.352867 0.356628 0.359446 0.412774 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000015 + Step Taken. Stepsize is 0.002339 + + Maximum Tolerance Cnvgd? + Gradient 0.000054 0.000300 YES + Displacement 0.001608 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.001864 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4427165347 0.9098138295 -0.4347765787 + 2 C 0.7740085175 -0.0511197718 0.5681677677 + 3 C -0.7740023994 0.0511472531 0.5681670180 + 4 C -1.4427107585 -0.9098062284 -0.4347580525 + 5 H 2.5223278809 0.7935905337 -0.4122427163 + 6 H 1.2065639484 1.9408323183 -0.1891983770 + 7 H 1.1024981782 0.7164084289 -1.4478085440 + 8 H 1.1441981050 0.1832176412 1.5644765145 + 9 H 1.0728112685 -1.0745565430 0.3511358887 + 10 H -1.0728052244 1.0745797221 0.3511149544 + 11 H -1.1441916472 -0.1831704109 1.5644805360 + 12 H -1.1024927474 -0.7164209083 -1.4477939672 + 13 H -2.5223220971 -0.7935824859 -0.4122261258 + 14 H -1.2065580885 -1.9408198491 -0.1891594943 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.35172758 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541577 + C ( 3) 2.580125 1.551385 + C ( 4) 3.411262 2.580125 1.541577 + H ( 5) 1.086083 2.175169 3.518269 4.315507 + H ( 6) 1.085853 2.174530 2.840274 3.899371 1.759871 + H ( 7) 1.085996 2.182010 2.833370 3.185739 1.759054 1.759018 + H ( 8) 2.148038 1.088387 2.165541 3.447280 2.485803 2.483641 + H ( 9) 2.166152 1.088030 2.173714 2.640572 2.484717 3.066337 + H ( 10) 2.640572 2.173714 1.088030 2.166152 3.686008 2.497570 + H ( 11) 3.447280 2.165541 1.088387 2.148038 4.278418 3.621164 + H ( 12) 3.185739 2.833370 2.182010 1.085996 4.061013 3.738556 + H ( 13) 4.315507 3.518269 2.175169 1.086083 5.288441 4.629401 + H ( 14) 3.899371 2.840274 2.174530 1.085853 4.629401 4.570600 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059394 + H ( 9) 2.538629 1.749082 + H ( 10) 2.845410 2.679902 3.036850 + H ( 11) 3.864032 2.317535 2.679902 1.749082 + H ( 12) 2.629636 3.864032 2.845410 2.538629 3.059394 + H ( 13) 4.061013 4.278418 3.686008 2.484717 2.485803 1.759054 + H ( 14) 3.738556 3.621164 2.497570 3.066337 2.483641 1.759018 + H ( 13) + H ( 14) 1.759871 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3371689263 1.82e-01 + 2 -155.4391247221 1.09e-02 + 3 -155.4622431057 2.83e-03 + 4 -155.4637266802 3.40e-04 + 5 -155.4637470555 1.79e-05 + 6 -155.4637471233 2.71e-06 + 7 -155.4637471245 3.68e-07 + 8 -155.4637471245 5.16e-08 + 9 -155.4637471245 6.57e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4637471245 + Total energy in the final basis set = -155.4637471245 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0377 -11.0315 -11.0315 -1.0265 -0.9402 -0.8344 -0.7525 + -0.5930 -0.5852 -0.5495 -0.5130 -0.4887 -0.4765 -0.4341 -0.4218 + -0.4162 + -- Virtual -- + 0.6065 0.6150 0.6386 0.6840 0.6995 0.6995 0.7352 0.7543 + 0.7848 0.7936 0.7939 0.8189 0.8346 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177749 + 2 C -0.095648 + 3 C -0.095648 + 4 C -0.177749 + 5 H 0.057235 + 6 H 0.056293 + 7 H 0.055851 + 8 H 0.051729 + 9 H 0.052288 + 10 H 0.052288 + 11 H 0.051729 + 12 H 0.055851 + 13 H 0.057235 + 14 H 0.056293 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0338 + Tot 0.0338 + Quadrupole Moments (Debye-Ang) + XX -26.9594 XY -0.2101 YY -26.7695 + XZ 0.0000 YZ -0.0000 ZZ -26.8016 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6510 XYZ 0.5039 + YYZ -0.6108 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1001 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.2575 XXXY -56.6737 XXYY -70.0239 + XYYY -57.5740 YYYY -121.8370 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0001 + XXZZ -64.5417 XYZZ -18.9548 YYZZ -38.7579 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.6052 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001144 -0.0001891 0.0001891 -0.0001144 -0.0000009 -0.0000021 + 2 0.0017704 -0.0031661 0.0031660 -0.0017704 -0.0000028 0.0000023 + 3 0.0017951 -0.0017919 -0.0017919 0.0017952 0.0000018 0.0000047 + 7 8 9 10 11 12 + 1 -0.0000041 -0.0000002 0.0000049 -0.0000049 0.0000002 0.0000041 + 2 -0.0000035 0.0000063 -0.0000017 0.0000017 -0.0000063 0.0000035 + 3 -0.0000008 -0.0000056 -0.0000034 -0.0000034 -0.0000056 -0.0000008 + 13 14 + 1 0.0000009 0.0000021 + 2 0.0000028 -0.0000023 + 3 0.0000018 0.0000047 + Max gradient component = 3.166E-03 + RMS gradient = 9.671E-04 + Gradient time: CPU 1.48 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4427165347 0.9098138295 -0.4347765787 + 2 C 0.7740085175 -0.0511197718 0.5681677677 + 3 C -0.7740023994 0.0511472531 0.5681670180 + 4 C -1.4427107585 -0.9098062284 -0.4347580525 + 5 H 2.5223278809 0.7935905337 -0.4122427163 + 6 H 1.2065639484 1.9408323183 -0.1891983770 + 7 H 1.1024981782 0.7164084289 -1.4478085440 + 8 H 1.1441981050 0.1832176412 1.5644765145 + 9 H 1.0728112685 -1.0745565430 0.3511358887 + 10 H -1.0728052244 1.0745797221 0.3511149544 + 11 H -1.1441916472 -0.1831704109 1.5644805360 + 12 H -1.1024927474 -0.7164209083 -1.4477939672 + 13 H -2.5223220971 -0.7935824859 -0.4122261258 + 14 H -1.2065580885 -1.9408198491 -0.1891594943 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463747125 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002798 0.017463 0.070526 0.083285 0.083814 0.110220 + 0.135514 0.165457 0.176552 0.196162 0.253566 0.315482 + 0.347421 0.352001 0.354167 0.356447 0.359653 0.410647 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000001 + Step Taken. Stepsize is 0.000925 + + Maximum Tolerance Cnvgd? + Gradient 0.000027 0.000300 YES + Displacement 0.000712 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541577 + C ( 3) 2.580125 1.551385 + C ( 4) 3.411262 2.580125 1.541577 + H ( 5) 1.086083 2.175169 3.518269 4.315507 + H ( 6) 1.085853 2.174530 2.840274 3.899371 1.759871 + H ( 7) 1.085996 2.182010 2.833370 3.185739 1.759054 1.759018 + H ( 8) 2.148038 1.088387 2.165541 3.447280 2.485803 2.483641 + H ( 9) 2.166152 1.088030 2.173714 2.640572 2.484717 3.066337 + H ( 10) 2.640572 2.173714 1.088030 2.166152 3.686008 2.497570 + H ( 11) 3.447280 2.165541 1.088387 2.148038 4.278418 3.621164 + H ( 12) 3.185739 2.833370 2.182010 1.085996 4.061013 3.738556 + H ( 13) 4.315507 3.518269 2.175169 1.086083 5.288441 4.629401 + H ( 14) 3.899371 2.840274 2.174530 1.085853 4.629401 4.570600 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059394 + H ( 9) 2.538629 1.749082 + H ( 10) 2.845410 2.679902 3.036850 + H ( 11) 3.864032 2.317535 2.679902 1.749082 + H ( 12) 2.629636 3.864032 2.845410 2.538629 3.059394 + H ( 13) 4.061013 4.278418 3.686008 2.484717 2.485803 1.759054 + H ( 14) 3.738556 3.621164 2.497570 3.066337 2.483641 1.759018 + H ( 13) + H ( 14) 1.759871 + + Final energy is -155.463747124540 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4427165347 0.9098138295 -0.4347765787 + 2 C 0.7740085175 -0.0511197718 0.5681677677 + 3 C -0.7740023994 0.0511472531 0.5681670180 + 4 C -1.4427107585 -0.9098062284 -0.4347580525 + 5 H 2.5223278809 0.7935905337 -0.4122427163 + 6 H 1.2065639484 1.9408323183 -0.1891983770 + 7 H 1.1024981782 0.7164084289 -1.4478085440 + 8 H 1.1441981050 0.1832176412 1.5644765145 + 9 H 1.0728112685 -1.0745565430 0.3511358887 + 10 H -1.0728052244 1.0745797221 0.3511149544 + 11 H -1.1441916472 -0.1831704109 1.5644805360 + 12 H -1.1024927474 -0.7164209083 -1.4477939672 + 13 H -2.5223220971 -0.7935824859 -0.4122261258 + 14 H -1.2065580885 -1.9408198491 -0.1891594943 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088030 +H 1 1.088387 2 106.960586 +C 1 1.541577 2 109.720618 3 117.247567 0 +H 4 1.085853 1 110.510989 2 -176.205110 0 +H 4 1.085996 1 111.098916 2 63.707331 0 +H 4 1.086083 1 110.548090 2 -56.387808 0 +C 1 1.551385 2 109.635567 3 -118.020285 0 +H 8 1.088030 1 109.635567 2 -155.544530 0 +H 8 1.088387 1 108.977362 2 87.697710 0 +C 8 1.541577 1 113.063252 2 -32.772270 0 +H 11 1.085853 8 110.510989 1 61.069920 0 +H 11 1.085996 8 111.098916 1 -59.017640 0 +H 11 1.086083 8 110.548090 1 -179.112778 0 +$end + +PES scan, value: 90.0000 energy: -155.4637471245 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541577 + C ( 3) 2.580125 1.551385 + C ( 4) 3.411262 2.580125 1.541577 + H ( 5) 1.086083 2.175169 3.518269 4.315507 + H ( 6) 1.085853 2.174530 2.840274 3.899371 1.759871 + H ( 7) 1.085996 2.182010 2.833370 3.185739 1.759054 1.759018 + H ( 8) 2.148038 1.088387 2.165541 3.447280 2.485803 2.483641 + H ( 9) 2.166152 1.088030 2.173714 2.640572 2.484717 3.066337 + H ( 10) 2.640572 2.173714 1.088030 2.166152 3.686008 2.497570 + H ( 11) 3.447280 2.165541 1.088387 2.148038 4.278418 3.621164 + H ( 12) 3.185739 2.833370 2.182010 1.085996 4.061013 3.738556 + H ( 13) 4.315507 3.518269 2.175169 1.086083 5.288441 4.629401 + H ( 14) 3.899371 2.840274 2.174530 1.085853 4.629401 4.570600 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059394 + H ( 9) 2.538629 1.749082 + H ( 10) 2.845410 2.679902 3.036850 + H ( 11) 3.864032 2.317535 2.679902 1.749082 + H ( 12) 2.629636 3.864032 2.845410 2.538629 3.059394 + H ( 13) 4.061013 4.278418 3.686008 2.484717 2.485803 1.759054 + H ( 14) 3.738556 3.621164 2.497570 3.066337 2.483641 1.759018 + H ( 13) + H ( 14) 1.759871 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3371689255 1.82e-01 + 2 -155.4391247213 1.09e-02 + 3 -155.4622431049 2.83e-03 + 4 -155.4637266794 3.40e-04 + 5 -155.4637470548 1.79e-05 + 6 -155.4637471225 2.71e-06 + 7 -155.4637471237 3.68e-07 + 8 -155.4637471238 5.16e-08 + 9 -155.4637471238 6.57e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 1.00s + SCF energy in the final basis set = -155.4637471238 + Total energy in the final basis set = -155.4637471238 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0377 -11.0315 -11.0315 -1.0265 -0.9402 -0.8344 -0.7525 + -0.5930 -0.5852 -0.5495 -0.5130 -0.4887 -0.4765 -0.4341 -0.4218 + -0.4162 + -- Virtual -- + 0.6065 0.6150 0.6386 0.6840 0.6995 0.6995 0.7352 0.7543 + 0.7848 0.7936 0.7939 0.8189 0.8346 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177749 + 2 C -0.095648 + 3 C -0.095648 + 4 C -0.177749 + 5 H 0.057235 + 6 H 0.056293 + 7 H 0.055851 + 8 H 0.051729 + 9 H 0.052288 + 10 H 0.052288 + 11 H 0.051729 + 12 H 0.055851 + 13 H 0.057235 + 14 H 0.056293 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0338 + Tot 0.0338 + Quadrupole Moments (Debye-Ang) + XX -26.9594 XY -0.2101 YY -26.7695 + XZ 0.0000 YZ -0.0000 ZZ -26.8016 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6510 XYZ 0.5039 + YYZ -0.6108 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1001 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.2575 XXXY -56.6737 XXYY -70.0239 + XYYY -57.5740 YYYY -121.8370 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0001 + XXZZ -64.5417 XYZZ -18.9548 YYZZ -38.7579 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.6052 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001144 -0.0001891 0.0001891 -0.0001144 -0.0000009 -0.0000021 + 2 0.0017704 -0.0031661 0.0031660 -0.0017704 -0.0000028 0.0000023 + 3 0.0017951 -0.0017919 -0.0017919 0.0017952 0.0000018 0.0000047 + 7 8 9 10 11 12 + 1 -0.0000041 -0.0000002 0.0000049 -0.0000049 0.0000002 0.0000041 + 2 -0.0000035 0.0000063 -0.0000017 0.0000017 -0.0000063 0.0000035 + 3 -0.0000008 -0.0000056 -0.0000034 -0.0000034 -0.0000056 -0.0000008 + 13 14 + 1 0.0000009 0.0000021 + 2 0.0000028 -0.0000023 + 3 0.0000018 0.0000047 + Max gradient component = 3.166E-03 + RMS gradient = 9.671E-04 + Gradient time: CPU 1.24 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4427165347 0.9098138295 -0.4347765787 + 2 C 0.7740085175 -0.0511197718 0.5681677677 + 3 C -0.7740023994 0.0511472531 0.5681670180 + 4 C -1.4427107585 -0.9098062284 -0.4347580525 + 5 H 2.5223278809 0.7935905337 -0.4122427163 + 6 H 1.2065639484 1.9408323183 -0.1891983770 + 7 H 1.1024981782 0.7164084289 -1.4478085440 + 8 H 1.1441981050 0.1832176412 1.5644765145 + 9 H 1.0728112685 -1.0745565430 0.3511358887 + 10 H -1.0728052244 1.0745797221 0.3511149544 + 11 H -1.1441916472 -0.1831704109 1.5644805360 + 12 H -1.1024927474 -0.7164209083 -1.4477939672 + 13 H -2.5223220971 -0.7935824859 -0.4122261258 + 14 H -1.2065580885 -1.9408198491 -0.1891594943 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463747124 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 105.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 31 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053596 0.078323 0.083089 + 0.083089 0.083536 0.083536 0.104000 0.121302 0.160000 + 0.160000 0.160000 0.160000 0.160000 0.219639 0.275337 + 0.283796 0.283796 0.349998 0.349998 0.350413 0.350413 + 0.352693 0.352693 0.352795 0.352795 0.352964 0.352964 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03632241 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03015564 + Step Taken. Stepsize is 0.253317 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253317 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.880922 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4887883011 0.9682311623 -0.3918496896 + 2 C 0.7711756244 -0.0834841297 0.4773527090 + 3 C -0.7711695373 0.0835098109 0.4773513169 + 4 C -1.4887825103 -0.9682227103 -0.3918299897 + 5 H 2.5654548631 0.8352910037 -0.3399471638 + 6 H 1.2530860994 1.9708936611 -0.0480807185 + 7 H 1.1874793627 0.8872089994 -1.4320555028 + 8 H 1.1509930441 0.1370202554 1.4732008937 + 9 H 1.0198220491 -1.1204127981 0.2611316478 + 10 H -1.0198160357 1.1204341931 0.2611097864 + 11 H -1.1509866174 -0.1369748344 1.4732040017 + 12 H -1.1874739265 -0.8872211665 -1.4320375115 + 13 H -2.5654490546 -0.8352815229 -0.3399297320 + 14 H -1.2530801915 -1.9708783947 -0.0480412241 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.96836195 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541618 + C ( 3) 2.577916 1.551359 + C ( 4) 3.551870 2.577916 1.541618 + H ( 5) 1.086084 2.175216 3.516563 4.437589 + H ( 6) 1.085847 2.174577 2.817074 4.034156 1.759855 + H ( 7) 1.085993 2.182062 2.850977 3.418636 1.759037 1.758995 + H ( 8) 2.069645 1.088392 2.165477 3.415892 2.403287 2.384914 + H ( 9) 2.238023 1.088025 2.168832 2.596655 2.564187 3.115477 + H ( 10) 2.596655 2.168832 1.088025 2.238023 3.646470 2.446419 + H ( 11) 3.415892 2.165477 1.088392 2.069645 4.247912 3.540760 + H ( 12) 3.418636 2.850977 2.182062 1.085993 4.271321 4.005058 + H ( 13) 4.437589 3.516563 2.175216 1.086084 5.396016 4.747737 + H ( 14) 4.034156 2.817074 2.174577 1.085847 4.747737 4.671021 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.000771 + H ( 9) 2.631641 1.751415 + H ( 10) 2.791658 2.673702 3.030102 + H ( 11) 3.867546 2.318229 2.673702 1.751415 + H ( 12) 2.964626 3.867546 2.791658 2.631641 3.000771 + H ( 13) 4.271321 4.247912 3.646470 2.564187 2.403287 1.759037 + H ( 14) 4.005058 3.540760 2.446419 3.115477 2.384914 1.758995 + H ( 13) + H ( 14) 1.759855 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000053 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3409295091 1.82e-01 + 2 -155.4324072621 1.09e-02 + 3 -155.4555334921 2.83e-03 + 4 -155.4570205334 3.36e-04 + 5 -155.4570405052 1.82e-05 + 6 -155.4570405745 2.93e-06 + 7 -155.4570405761 4.23e-07 + 8 -155.4570405761 6.76e-08 + 9 -155.4570405761 7.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4570405761 + Total energy in the final basis set = -155.4570405761 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0369 -11.0365 -11.0319 -11.0319 -1.0265 -0.9419 -0.8322 -0.7531 + -0.5926 -0.5869 -0.5483 -0.5169 -0.4834 -0.4764 -0.4453 -0.4161 + -0.4082 + -- Virtual -- + 0.5968 0.6092 0.6526 0.6806 0.6809 0.7096 0.7381 0.7554 + 0.7793 0.7916 0.7951 0.8278 0.8386 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176591 + 2 C -0.097242 + 3 C -0.097242 + 4 C -0.176591 + 5 H 0.057164 + 6 H 0.057760 + 7 H 0.053994 + 8 H 0.050304 + 9 H 0.054612 + 10 H 0.054612 + 11 H 0.050304 + 12 H 0.053994 + 13 H 0.057164 + 14 H 0.057760 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0759 + Tot 0.0759 + Quadrupole Moments (Debye-Ang) + XX -26.9666 XY -0.1209 YY -26.5509 + XZ 0.0000 YZ -0.0000 ZZ -26.9667 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ -0.0332 XYZ 0.5911 + YYZ -0.0083 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.3080 + Hexadecapole Moments (Debye-Ang^3) + XXXX -287.7440 XXXY -61.8125 XXYY -73.9280 + XYYY -62.9419 YYYY -133.1534 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -64.6184 XYZZ -20.6002 YYZZ -38.3955 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -81.5181 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001613 -0.0012482 0.0012482 0.0001613 -0.0000908 0.0010929 + 2 0.0116445 -0.0178065 0.0178062 -0.0116442 -0.0000924 0.0014401 + 3 0.0160197 -0.0180745 -0.0180749 0.0160199 0.0000277 -0.0014563 + 7 8 9 10 11 12 + 1 -0.0010317 0.0053856 -0.0062470 0.0062470 -0.0053856 0.0010317 + 2 -0.0016978 0.0090292 -0.0046089 0.0046091 -0.0090293 0.0016978 + 3 0.0013307 -0.0054173 0.0075701 0.0075700 -0.0054171 0.0013307 + 13 14 + 1 0.0000908 -0.0010929 + 2 0.0000924 -0.0014402 + 3 0.0000277 -0.0014562 + Max gradient component = 1.807E-02 + RMS gradient = 7.887E-03 + Gradient time: CPU 1.55 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4887883011 0.9682311623 -0.3918496896 + 2 C 0.7711756244 -0.0834841297 0.4773527090 + 3 C -0.7711695373 0.0835098109 0.4773513169 + 4 C -1.4887825103 -0.9682227103 -0.3918299897 + 5 H 2.5654548631 0.8352910037 -0.3399471638 + 6 H 1.2530860994 1.9708936611 -0.0480807185 + 7 H 1.1874793627 0.8872089994 -1.4320555028 + 8 H 1.1509930441 0.1370202554 1.4732008937 + 9 H 1.0198220491 -1.1204127981 0.2611316478 + 10 H -1.0198160357 1.1204341931 0.2611097864 + 11 H -1.1509866174 -0.1369748344 1.4732040017 + 12 H -1.1874739265 -0.8872211665 -1.4320375115 + 13 H -2.5654490546 -0.8352815229 -0.3399297320 + 14 H -1.2530801915 -1.9708783947 -0.0480412241 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457040576 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 104.514 105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 26 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.929260 0.045001 0.060872 0.078509 0.083161 0.083867 + 0.104002 0.104006 0.148176 0.160000 0.182248 0.219639 + 0.219645 0.275927 0.284336 0.349998 0.350128 0.350413 + 0.351075 0.352693 0.352693 0.352795 0.352889 0.352964 + 0.353279 1.086395 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00064665 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00409647 + Step Taken. Stepsize is 0.168756 + + Maximum Tolerance Cnvgd? + Gradient 0.029135 0.000300 NO + Displacement 0.129217 0.001200 NO + Energy change 0.006707 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.184387 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4958981474 0.9683817018 -0.3911915850 + 2 C 0.7722453782 -0.0853278484 0.4734913133 + 3 C -0.7722392924 0.0853534531 0.4734898850 + 4 C -1.4958923564 -0.9683732367 -0.3911718797 + 5 H 2.5724793751 0.8376524368 -0.3309971437 + 6 H 1.2513781130 1.9627974614 -0.0319056114 + 7 H 1.2078520009 0.9055540916 -1.4372620508 + 8 H 1.1265708376 0.1063929592 1.4858841188 + 9 H 1.0470757804 -1.1084272498 0.2317332049 + 10 H -1.0470697770 1.1084480621 0.2317115904 + 11 H -1.1265644066 -0.1063472868 1.4858866114 + 12 H -1.2078465665 -0.9055663619 -1.4372436889 + 13 H -2.5724735636 -0.8376427786 -0.3309796627 + 14 H -1.2513721996 -1.9627818743 -0.0318662780 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.78910027 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543261 + C ( 3) 2.582994 1.553887 + C ( 4) 3.563963 2.582994 1.543261 + H ( 5) 1.086159 2.177140 3.521405 4.451629 + H ( 6) 1.085237 2.163287 2.806287 4.033402 1.760885 + H ( 7) 1.086822 2.196037 2.871317 3.451977 1.758022 1.759172 + H ( 8) 2.098295 1.089607 2.151944 3.399379 2.434430 2.401146 + H ( 9) 2.214184 1.086605 2.189399 2.621891 2.535892 3.089282 + H ( 10) 2.621891 2.189399 1.086605 2.214184 3.673024 2.466226 + H ( 11) 3.399379 2.151944 1.089607 2.098295 4.227899 3.498523 + H ( 12) 3.451977 2.871317 2.196037 1.086822 4.307372 4.031163 + H ( 13) 4.451629 3.521405 2.177140 1.086159 5.410837 4.749079 + H ( 14) 4.033402 2.806287 2.163287 1.085237 4.749079 4.655527 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.031509 + H ( 9) 2.620594 1.747856 + H ( 10) 2.812705 2.702180 3.049587 + H ( 11) 3.875338 2.263156 2.702180 1.747856 + H ( 12) 3.019231 3.875338 2.812705 2.620594 3.031509 + H ( 13) 4.307372 4.227899 3.673024 2.535892 2.434430 1.758022 + H ( 14) 4.031163 3.498523 2.466226 3.089282 2.401146 1.759172 + H ( 13) + H ( 14) 1.760885 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000053 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3311929152 1.82e-01 + 2 -155.4348029511 1.09e-02 + 3 -155.4579327256 2.83e-03 + 4 -155.4594228372 3.40e-04 + 5 -155.4594432066 1.82e-05 + 6 -155.4594432754 3.01e-06 + 7 -155.4594432770 3.87e-07 + 8 -155.4594432771 5.79e-08 + 9 -155.4594432771 7.27e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 1.00s + SCF energy in the final basis set = -155.4594432771 + Total energy in the final basis set = -155.4594432771 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0316 -11.0315 -1.0254 -0.9412 -0.8323 -0.7537 + -0.5911 -0.5844 -0.5502 -0.5161 -0.4811 -0.4799 -0.4423 -0.4145 + -0.4131 + -- Virtual -- + 0.6043 0.6107 0.6397 0.6816 0.6874 0.7054 0.7399 0.7512 + 0.7756 0.7927 0.7950 0.8328 0.8347 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176769 + 2 C -0.096613 + 3 C -0.096613 + 4 C -0.176769 + 5 H 0.056894 + 6 H 0.057066 + 7 H 0.054631 + 8 H 0.050313 + 9 H 0.054479 + 10 H 0.054479 + 11 H 0.050313 + 12 H 0.054631 + 13 H 0.056894 + 14 H 0.057066 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0744 + Tot 0.0744 + Quadrupole Moments (Debye-Ang) + XX -26.9833 XY -0.2112 YY -26.6687 + XZ 0.0000 YZ -0.0000 ZZ -26.8420 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1382 XYZ 0.5221 + YYZ -0.0524 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.1544 + Hexadecapole Moments (Debye-Ang^3) + XXXX -289.9635 XXXY -62.2284 XXYY -74.4039 + XYYY -63.3692 YYYY -133.6723 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -64.9177 XYZZ -20.5912 YYZZ -38.2835 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -80.9310 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000712 -0.0014117 0.0014117 -0.0000712 -0.0000483 -0.0002991 + 2 0.0077665 -0.0187219 0.0187216 -0.0077663 -0.0001895 -0.0003198 + 3 0.0091560 -0.0131010 -0.0131014 0.0091561 -0.0002688 0.0000600 + 7 8 9 10 11 12 + 1 0.0004379 0.0014960 -0.0014196 0.0014196 -0.0014960 -0.0004379 + 2 0.0002226 0.0060912 -0.0016351 0.0016352 -0.0060912 -0.0002226 + 3 -0.0003675 -0.0013287 0.0058502 0.0058502 -0.0013286 -0.0003675 + 13 14 + 1 0.0000483 0.0002991 + 2 0.0001895 0.0003198 + 3 -0.0002688 0.0000600 + Max gradient component = 1.872E-02 + RMS gradient = 5.972E-03 + Gradient time: CPU 1.52 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4958981474 0.9683817018 -0.3911915850 + 2 C 0.7722453782 -0.0853278484 0.4734913133 + 3 C -0.7722392924 0.0853534531 0.4734898850 + 4 C -1.4958923564 -0.9683732367 -0.3911718797 + 5 H 2.5724793751 0.8376524368 -0.3309971437 + 6 H 1.2513781130 1.9627974614 -0.0319056114 + 7 H 1.2078520009 0.9055540916 -1.4372620508 + 8 H 1.1265708376 0.1063929592 1.4858841188 + 9 H 1.0470757804 -1.1084272498 0.2317332049 + 10 H -1.0470697770 1.1084480621 0.2317115904 + 11 H -1.1265644066 -0.1063472868 1.4858866114 + 12 H -1.2078465665 -0.9055663619 -1.4372436889 + 13 H -2.5724735636 -0.8376427786 -0.3309796627 + 14 H -1.2513721996 -1.9627818743 -0.0318662780 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459443277 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 104.998 105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.912325 0.032894 0.045001 0.078286 0.083164 0.084130 + 0.104004 0.104006 0.133398 0.159992 0.160000 0.204706 + 0.232758 0.276081 0.288668 0.350195 0.351892 0.352692 + 0.352693 0.352902 0.359276 1.115246 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000032 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00287854 + Step Taken. Stepsize is 0.278647 + + Maximum Tolerance Cnvgd? + Gradient 0.007796 0.000300 NO + Displacement 0.186183 0.001200 NO + Energy change -0.002403 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.231779 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5014063564 0.9768971525 -0.3832993159 + 2 C 0.7738603660 -0.0766705084 0.4762863210 + 3 C -0.7738542792 0.0766961684 0.4762850649 + 4 C -1.5014005627 -0.9768885310 -0.3832794399 + 5 H 2.5772702663 0.8362376032 -0.3313692227 + 6 H 1.2719819507 1.9732813764 -0.0180536833 + 7 H 1.2002618133 0.9198881678 -1.4254414425 + 8 H 1.1172516752 0.0595401262 1.5005234249 + 9 H 1.0650665369 -1.0813362699 0.1811059526 + 10 H -1.0650605508 1.0813560787 0.1810848812 + 11 H -1.1172452392 -0.0594941636 1.5005249856 + 12 H -1.2002563749 -0.9199002038 -1.4254227991 + 13 H -2.5772644549 -0.8362279523 -0.3313517681 + 14 H -1.2719760326 -1.9732655147 -0.0180141352 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.66151599 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542146 + C ( 3) 2.593464 1.555295 + C ( 4) 3.582475 2.593464 1.542146 + H ( 5) 1.086262 2.176694 3.529765 4.463819 + H ( 6) 1.085735 2.166749 2.833170 4.065531 1.759208 + H ( 7) 1.086277 2.188953 2.867869 3.461624 1.760722 1.759409 + H ( 8) 2.130236 1.088822 2.150730 3.388250 2.467943 2.447943 + H ( 9) 2.178364 1.086870 2.193126 2.629866 2.495292 3.068089 + H ( 10) 2.629866 2.193126 1.086870 2.178364 3.686362 2.509373 + H ( 11) 3.388250 2.150730 1.088822 2.130236 4.219907 3.485206 + H ( 12) 3.461624 2.867869 2.188953 1.086277 4.307050 4.057481 + H ( 13) 4.463819 3.529765 2.176694 1.086262 5.419075 4.775793 + H ( 14) 4.065531 2.833170 2.166749 1.085735 4.775793 4.695418 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.050960 + H ( 9) 2.569858 1.745046 + H ( 10) 2.781849 2.747274 3.035569 + H ( 11) 3.858926 2.237665 2.747274 1.745046 + H ( 12) 3.024452 3.858926 2.781849 2.569858 3.050960 + H ( 13) 4.307050 4.219907 3.686362 2.495292 2.467943 1.760722 + H ( 14) 4.057481 3.485206 2.509373 3.068089 2.447943 1.759409 + H ( 13) + H ( 14) 1.759208 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000055 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3313595649 1.82e-01 + 2 -155.4366857278 1.09e-02 + 3 -155.4598152497 2.83e-03 + 4 -155.4613043015 3.40e-04 + 5 -155.4613247173 1.83e-05 + 6 -155.4613247864 3.10e-06 + 7 -155.4613247881 3.79e-07 + 8 -155.4613247881 5.53e-08 + 9 -155.4613247881 6.84e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4613247881 + Total energy in the final basis set = -155.4613247881 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0377 -11.0374 -11.0316 -11.0316 -1.0249 -0.9416 -0.8326 -0.7539 + -0.5929 -0.5802 -0.5513 -0.5176 -0.4839 -0.4778 -0.4365 -0.4185 + -0.4149 + -- Virtual -- + 0.6055 0.6108 0.6349 0.6831 0.6926 0.7048 0.7406 0.7506 + 0.7768 0.7939 0.7941 0.8271 0.8395 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177063 + 2 C -0.096567 + 3 C -0.096567 + 4 C -0.177063 + 5 H 0.057171 + 6 H 0.056419 + 7 H 0.055530 + 8 H 0.051045 + 9 H 0.053464 + 10 H 0.053464 + 11 H 0.051045 + 12 H 0.055530 + 13 H 0.057171 + 14 H 0.056419 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0536 + Tot 0.0536 + Quadrupole Moments (Debye-Ang) + XX -26.9555 XY -0.2438 YY -26.7923 + XZ 0.0000 YZ 0.0000 ZZ -26.7459 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3114 XYZ 0.5052 + YYZ -0.2410 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2400 + Hexadecapole Moments (Debye-Ang^3) + XXXX -291.5453 XXXY -63.2032 XXYY -74.9177 + XYYY -64.0521 YYYY -134.9061 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -65.1510 XYZZ -20.9815 YYZZ -38.3889 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -80.2087 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0013313 -0.0014603 0.0014603 -0.0013313 0.0001832 -0.0002662 + 2 0.0022529 -0.0093977 0.0093975 -0.0022528 0.0003265 -0.0004009 + 3 0.0032762 -0.0069489 -0.0069491 0.0032762 0.0000943 0.0006120 + 7 8 9 10 11 12 + 1 0.0001851 -0.0011917 0.0013846 -0.0013846 0.0011917 -0.0001851 + 2 0.0004100 0.0021887 0.0002473 -0.0002473 -0.0021887 -0.0004100 + 3 -0.0000715 0.0003875 0.0026505 0.0026505 0.0003876 -0.0000715 + 13 14 + 1 -0.0001832 0.0002662 + 2 -0.0003265 0.0004009 + 3 0.0000943 0.0006120 + Max gradient component = 9.398E-03 + RMS gradient = 2.867E-03 + Gradient time: CPU 1.40 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5014063564 0.9768971525 -0.3832993159 + 2 C 0.7738603660 -0.0766705084 0.4762863210 + 3 C -0.7738542792 0.0766961684 0.4762850649 + 4 C -1.5014005627 -0.9768885310 -0.3832794399 + 5 H 2.5772702663 0.8362376032 -0.3313692227 + 6 H 1.2719819507 1.9732813764 -0.0180536833 + 7 H 1.2002618133 0.9198881678 -1.4254414425 + 8 H 1.1172516752 0.0595401262 1.5005234249 + 9 H 1.0650665369 -1.0813362699 0.1811059526 + 10 H -1.0650605508 1.0813560787 0.1810848812 + 11 H -1.1172452392 -0.0594941636 1.5005249856 + 12 H -1.2002563749 -0.9199002038 -1.4254227991 + 13 H -2.5772644549 -0.8362279523 -0.3313517681 + 14 H -1.2719760326 -1.9732655147 -0.0180141352 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461324788 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 104.998 105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.872918 0.019793 0.045002 0.078708 0.083217 0.084172 + 0.104001 0.104006 0.144547 0.159998 0.160578 0.226374 + 0.233577 0.276890 0.288922 0.350286 0.352120 0.352746 + 0.352906 0.352964 0.359309 1.185769 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001566 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00098425 + Step Taken. Stepsize is 0.201482 + + Maximum Tolerance Cnvgd? + Gradient 0.006372 0.000300 NO + Displacement 0.108190 0.001200 NO + Energy change -0.001882 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.210781 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4893878979 0.9814620984 -0.3770138304 + 2 C 0.7735293353 -0.0769829348 0.4855961146 + 3 C -0.7735232454 0.0770087794 0.4855948521 + 4 C -1.4893821020 -0.9814533523 -0.3769938680 + 5 H 2.5641763991 0.8280798745 -0.3506129696 + 6 H 1.2795808678 1.9791998999 -0.0033305413 + 7 H 1.1635114232 0.9327598447 -1.4122634403 + 8 H 1.1314880074 0.0175880801 1.5091490929 + 9 H 1.0540308292 -1.0723151714 0.1482277958 + 10 H -1.0540248543 1.0723343284 0.1482068995 + 11 H -1.1314815684 -0.0175419465 1.5091498269 + 12 H -1.1635059803 -0.9327716195 -1.4122445543 + 13 H -2.5641705942 -0.8280706050 -0.3505956812 + 14 H -1.2795749446 -1.9791837464 -0.0032908732 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.81268931 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541705 + C ( 3) 2.585130 1.554698 + C ( 4) 3.567367 2.585130 1.541705 + H ( 5) 1.085999 2.173661 3.521873 4.439194 + H ( 6) 1.085882 2.173252 2.841235 4.070903 1.759508 + H ( 7) 1.086420 2.184843 2.843638 3.431303 1.760660 1.758864 + H ( 8) 2.148198 1.088457 2.163391 3.380027 2.483588 2.481420 + H ( 9) 2.164120 1.087743 2.185112 2.598666 2.478081 3.063591 + H ( 10) 2.598666 2.185112 1.087743 2.164120 3.660582 2.508203 + H ( 11) 3.380027 2.163391 1.088457 2.148198 4.222758 3.476751 + H ( 12) 3.431303 2.843638 2.184843 1.086420 4.257144 4.053799 + H ( 13) 4.439194 3.521873 2.173661 1.085999 5.389135 4.772398 + H ( 14) 4.070903 2.841235 2.173252 1.085882 4.772398 4.713606 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061571 + H ( 9) 2.543117 1.745278 + H ( 10) 2.715146 2.782287 3.007228 + H ( 11) 3.834674 2.263242 2.782287 1.745278 + H ( 12) 2.982485 3.834674 2.715146 2.543117 3.061571 + H ( 13) 4.257144 4.222758 3.660582 2.478081 2.483588 1.760660 + H ( 14) 4.053799 3.476751 2.508203 3.063591 2.481420 1.758864 + H ( 13) + H ( 14) 1.759508 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000055 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3324309107 1.82e-01 + 2 -155.4373097093 1.09e-02 + 3 -155.4604195191 2.83e-03 + 4 -155.4619063297 3.39e-04 + 5 -155.4619266024 1.81e-05 + 6 -155.4619266705 3.04e-06 + 7 -155.4619266721 3.77e-07 + 8 -155.4619266721 5.52e-08 + 9 -155.4619266721 6.80e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4619266721 + Total energy in the final basis set = -155.4619266721 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0316 -11.0316 -1.0254 -0.9413 -0.8319 -0.7547 + -0.5949 -0.5779 -0.5512 -0.5175 -0.4844 -0.4778 -0.4341 -0.4218 + -0.4144 + -- Virtual -- + 0.6041 0.6131 0.6344 0.6819 0.6938 0.7062 0.7403 0.7519 + 0.7780 0.7924 0.7931 0.8236 0.8429 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176967 + 2 C -0.096466 + 3 C -0.096466 + 4 C -0.176967 + 5 H 0.057025 + 6 H 0.056261 + 7 H 0.055797 + 8 H 0.051595 + 9 H 0.052755 + 10 H 0.052755 + 11 H 0.051595 + 12 H 0.055797 + 13 H 0.057025 + 14 H 0.056261 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0345 + Tot 0.0345 + Quadrupole Moments (Debye-Ang) + XX -26.9737 XY -0.2504 YY -26.8362 + XZ 0.0000 YZ 0.0000 ZZ -26.7047 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4696 XYZ 0.4941 + YYZ -0.4314 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.5107 + Hexadecapole Moments (Debye-Ang^3) + XXXX -288.5416 XXXY -62.9646 XXYY -74.5593 + XYYY -63.4450 YYYY -135.5675 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -64.5108 XYZZ -20.9561 YYZZ -38.5004 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -80.2823 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000150 -0.0008272 0.0008272 -0.0000150 -0.0001963 -0.0000722 + 2 0.0010245 -0.0039923 0.0039923 -0.0010244 -0.0001246 -0.0001168 + 3 0.0012244 -0.0027609 -0.0027610 0.0012244 0.0003270 0.0001574 + 7 8 9 10 11 12 + 1 0.0001541 -0.0010438 0.0011198 -0.0011198 0.0010438 -0.0001541 + 2 0.0005544 -0.0000208 0.0001020 -0.0001020 0.0000208 -0.0005544 + 3 -0.0003391 0.0006582 0.0007332 0.0007332 0.0006582 -0.0003391 + 13 14 + 1 0.0001963 0.0000722 + 2 0.0001246 0.0001168 + 3 0.0003269 0.0001574 + Max gradient component = 3.992E-03 + RMS gradient = 1.210E-03 + Gradient time: CPU 1.31 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4893878979 0.9814620984 -0.3770138304 + 2 C 0.7735293353 -0.0769829348 0.4855961146 + 3 C -0.7735232454 0.0770087794 0.4855948521 + 4 C -1.4893821020 -0.9814533523 -0.3769938680 + 5 H 2.5641763991 0.8280798745 -0.3506129696 + 6 H 1.2795808678 1.9791998999 -0.0033305413 + 7 H 1.1635114232 0.9327598447 -1.4122634403 + 8 H 1.1314880074 0.0175880801 1.5091490929 + 9 H 1.0540308292 -1.0723151714 0.1482277958 + 10 H -1.0540248543 1.0723343284 0.1482068995 + 11 H -1.1314815684 -0.0175419465 1.5091498269 + 12 H -1.1635059803 -0.9327716195 -1.4122445543 + 13 H -2.5641705942 -0.8280706050 -0.3505956812 + 14 H -1.2795749446 -1.9791837464 -0.0032908732 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461926672 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 105.000 105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.840083 0.016631 0.045002 0.078550 0.083344 0.083984 + 0.104006 0.104226 0.142107 0.160007 0.163909 0.208143 + 0.238355 0.278373 0.288069 0.350488 0.352100 0.352842 + 0.353419 0.357902 1.235120 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000953 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00017024 + Step Taken. Stepsize is 0.073021 + + Maximum Tolerance Cnvgd? + Gradient 0.005048 0.000300 NO + Displacement 0.034392 0.001200 NO + Energy change -0.000602 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.088803 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4867969568 0.9833178573 -0.3737038967 + 2 C 0.7744859444 -0.0768205626 0.4897714577 + 3 C -0.7744798530 0.0768464900 0.4897701988 + 4 C -1.4867911598 -0.9833090456 -0.3736838985 + 5 H 2.5618870274 0.8279719103 -0.3626755241 + 6 H 1.2837949704 1.9808346643 0.0042339443 + 7 H 1.1475059199 0.9352350125 -1.4043291793 + 8 H 1.1438654516 0.0053715978 1.5099550814 + 9 H 1.0463601653 -1.0689181553 0.1365003680 + 10 H -1.0463541944 1.0689370799 0.1364795365 + 11 H -1.1438590124 -0.0053254483 1.5099555774 + 12 H -1.1475004743 -0.9352466300 -1.4043102496 + 13 H -2.5618812267 -0.8279628800 -0.3626582386 + 14 H -1.2837890447 -1.9808183609 0.0042736461 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.82907964 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541710 + C ( 3) 2.584695 1.556569 + C ( 4) 3.565087 2.584695 1.541710 + H ( 5) 1.086311 2.177181 3.524514 4.435387 + H ( 6) 1.085858 2.174646 2.845595 4.074938 1.759896 + H ( 7) 1.086103 2.179683 2.831691 3.417976 1.759836 1.759518 + H ( 8) 2.149919 1.088104 2.173921 3.383185 2.488815 2.487816 + H ( 9) 2.160085 1.087646 2.180146 2.585435 2.478748 3.061840 + H ( 10) 2.585435 2.180146 1.087646 2.160085 3.650565 2.505722 + H ( 11) 3.383185 2.173921 1.088104 2.149919 4.234818 3.479301 + H ( 12) 3.417976 2.831691 2.179683 1.086103 4.237157 4.049534 + H ( 13) 4.435387 3.524514 2.177181 1.086311 5.384712 4.776314 + H ( 14) 4.074938 2.845595 2.174646 1.085858 4.776314 4.720930 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059038 + H ( 9) 2.530023 1.746420 + H ( 10) 2.684211 2.795473 2.991635 + H ( 11) 3.824665 2.287749 2.795473 1.746420 + H ( 12) 2.960702 3.824665 2.684211 2.530023 3.059038 + H ( 13) 4.237157 4.234818 3.650565 2.478748 2.488815 1.759836 + H ( 14) 4.049534 3.479301 2.505722 3.061840 2.487816 1.759518 + H ( 13) + H ( 14) 1.759896 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000055 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3308849340 1.82e-01 + 2 -155.4373821516 1.09e-02 + 3 -155.4604967966 2.83e-03 + 4 -155.4619840897 3.37e-04 + 5 -155.4620042088 1.81e-05 + 6 -155.4620042766 3.06e-06 + 7 -155.4620042782 3.71e-07 + 8 -155.4620042782 5.24e-08 + 9 -155.4620042782 6.56e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.18s wall 0.00s + SCF energy in the final basis set = -155.4620042782 + Total energy in the final basis set = -155.4620042782 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0253 -0.9413 -0.8314 -0.7551 + -0.5959 -0.5776 -0.5508 -0.5178 -0.4838 -0.4777 -0.4329 -0.4228 + -0.4152 + -- Virtual -- + 0.6017 0.6136 0.6358 0.6825 0.6938 0.7067 0.7396 0.7526 + 0.7785 0.7914 0.7919 0.8228 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176942 + 2 C -0.096552 + 3 C -0.096552 + 4 C -0.176942 + 5 H 0.057040 + 6 H 0.056263 + 7 H 0.055761 + 8 H 0.051871 + 9 H 0.052558 + 10 H 0.052558 + 11 H 0.051871 + 12 H 0.055761 + 13 H 0.057040 + 14 H 0.056263 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0268 + Tot 0.0268 + Quadrupole Moments (Debye-Ang) + XX -26.9578 XY -0.2363 YY -26.8531 + XZ 0.0000 YZ 0.0000 ZZ -26.7090 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5433 XYZ 0.5037 + YYZ -0.4960 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6573 + Hexadecapole Moments (Debye-Ang^3) + XXXX -287.7951 XXXY -62.8612 XXYY -74.5030 + XYYY -63.3351 YYYY -135.8427 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -64.3188 XYZZ -20.9959 YYZZ -38.5459 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -80.3348 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003285 0.0000337 -0.0000337 -0.0003285 0.0001723 -0.0000121 + 2 0.0009224 -0.0020051 0.0020051 -0.0009223 0.0001557 -0.0001386 + 3 0.0013328 -0.0014696 -0.0014697 0.0013328 -0.0001279 0.0001825 + 7 8 9 10 11 12 + 1 0.0000263 -0.0000304 0.0002647 -0.0002647 0.0000304 -0.0000263 + 2 -0.0000367 -0.0001198 0.0003062 -0.0003062 0.0001198 0.0000367 + 3 0.0000546 0.0000528 -0.0000252 -0.0000252 0.0000528 0.0000546 + 13 14 + 1 -0.0001723 0.0000121 + 2 -0.0001557 0.0001386 + 3 -0.0001279 0.0001825 + Max gradient component = 2.005E-03 + RMS gradient = 6.629E-04 + Gradient time: CPU 1.48 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4867969568 0.9833178573 -0.3737038967 + 2 C 0.7744859444 -0.0768205626 0.4897714577 + 3 C -0.7744798530 0.0768464900 0.4897701988 + 4 C -1.4867911598 -0.9833090456 -0.3736838985 + 5 H 2.5618870274 0.8279719103 -0.3626755241 + 6 H 1.2837949704 1.9808346643 0.0042339443 + 7 H 1.1475059199 0.9352350125 -1.4043291793 + 8 H 1.1438654516 0.0053715978 1.5099550814 + 9 H 1.0463601653 -1.0689181553 0.1365003680 + 10 H -1.0463541944 1.0689370799 0.1364795365 + 11 H -1.1438590124 -0.0053254483 1.5099555774 + 12 H -1.1475004743 -0.9352466300 -1.4043102496 + 13 H -2.5618812267 -0.8279628800 -0.3626582386 + 14 H -1.2837890447 -1.9808183609 0.0042736461 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462004278 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 105.000 105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017852 0.044985 0.077614 0.083393 0.083682 0.105636 + 0.137278 0.160042 0.172605 0.191527 0.243360 0.287393 + 0.291863 0.350680 0.352018 0.352842 0.355991 0.357590 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001050 + Step Taken. Stepsize is 0.008110 + + Maximum Tolerance Cnvgd? + Gradient 0.001085 0.000300 NO + Displacement 0.004950 0.001200 NO + Energy change -0.000078 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015913 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4846929661 0.9831288997 -0.3738175083 + 2 C 0.7737028606 -0.0773803999 0.4902181061 + 3 C -0.7736967690 0.0774063361 0.4902168358 + 4 C -1.4846871691 -0.9831200903 -0.3737975145 + 5 H 2.5594068434 0.8264839283 -0.3628058133 + 6 H 1.2824983624 1.9812878632 0.0030537095 + 7 H 1.1449107421 0.9348615976 -1.4043573189 + 8 H 1.1437846090 0.0053518793 1.5100753118 + 9 H 1.0435082994 -1.0704605438 0.1373858034 + 10 H -1.0435023282 1.0704794860 0.1373649402 + 11 H -1.1437781698 -0.0053057274 1.5100758074 + 12 H -1.1449052965 -0.9348732156 -1.4043383975 + 13 H -2.5594010427 -0.8264749006 -0.3627885582 + 14 H -1.2824924371 -1.9812715832 0.0030934199 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.87981963 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541669 + C ( 3) 2.582095 1.555122 + C ( 4) 3.561370 2.582095 1.541669 + H ( 5) 1.086126 2.175628 3.521128 4.430517 + H ( 6) 1.085926 2.175849 2.844298 4.072720 1.760091 + H ( 7) 1.086183 2.179873 2.829434 3.414014 1.759936 1.759188 + H ( 8) 2.149725 1.088078 2.173025 3.381555 2.487153 2.488911 + H ( 9) 2.161759 1.087885 2.178147 2.580835 2.479221 3.064038 + H ( 10) 2.580835 2.178147 1.087885 2.161759 3.645636 2.501578 + H ( 11) 3.381555 2.173025 1.088078 2.149725 4.232392 3.479150 + H ( 12) 3.414014 2.829434 2.179873 1.086183 4.231914 4.046855 + H ( 13) 4.430517 3.521128 2.175628 1.086126 5.379077 4.772585 + H ( 14) 4.072720 2.844298 2.175849 1.085926 4.772585 4.720281 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059070 + H ( 9) 2.531516 1.746913 + H ( 10) 2.680383 2.793395 2.989856 + H ( 11) 3.823079 2.287588 2.793395 1.746913 + H ( 12) 2.956208 3.823079 2.680383 2.531516 3.059070 + H ( 13) 4.231914 4.232392 3.645636 2.479221 2.487153 1.759936 + H ( 14) 4.046855 3.479150 2.501578 3.064038 2.488911 1.759188 + H ( 13) + H ( 14) 1.760091 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000055 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3327590229 1.82e-01 + 2 -155.4373988667 1.09e-02 + 3 -155.4605020574 2.83e-03 + 4 -155.4619880501 3.37e-04 + 5 -155.4620081328 1.81e-05 + 6 -155.4620082002 3.03e-06 + 7 -155.4620082017 3.69e-07 + 8 -155.4620082018 5.21e-08 + 9 -155.4620082018 6.53e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4620082018 + Total energy in the final basis set = -155.4620082018 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0317 -11.0317 -1.0256 -0.9412 -0.8315 -0.7551 + -0.5960 -0.5777 -0.5508 -0.5177 -0.4837 -0.4780 -0.4332 -0.4226 + -0.4150 + -- Virtual -- + 0.6025 0.6133 0.6363 0.6820 0.6934 0.7070 0.7396 0.7529 + 0.7788 0.7915 0.7919 0.8229 0.8437 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176928 + 2 C -0.096527 + 3 C -0.096527 + 4 C -0.176928 + 5 H 0.057014 + 6 H 0.056296 + 7 H 0.055727 + 8 H 0.051859 + 9 H 0.052559 + 10 H 0.052559 + 11 H 0.051859 + 12 H 0.055727 + 13 H 0.057014 + 14 H 0.056296 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0268 + Tot 0.0268 + Quadrupole Moments (Debye-Ang) + XX -26.9702 XY -0.2362 YY -26.8440 + XZ 0.0000 YZ 0.0000 ZZ -26.7110 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5387 XYZ 0.5048 + YYZ -0.5020 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6643 + Hexadecapole Moments (Debye-Ang^3) + XXXX -287.2094 XXXY -62.7692 XXYY -74.3954 + XYYY -63.1942 YYYY -135.7825 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -64.2169 XYZZ -20.9568 YYZZ -38.5533 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -80.3781 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000448 -0.0004553 0.0004553 -0.0000448 -0.0000492 0.0000272 + 2 0.0012718 -0.0020924 0.0020924 -0.0012718 -0.0000488 0.0000413 + 3 0.0015550 -0.0015869 -0.0015869 0.0015550 0.0000269 -0.0000123 + 7 8 9 10 11 12 + 1 -0.0000188 -0.0000814 -0.0000225 0.0000225 0.0000814 0.0000188 + 2 0.0000361 -0.0000598 -0.0000689 0.0000689 0.0000598 -0.0000361 + 3 -0.0000091 0.0000423 -0.0000159 -0.0000159 0.0000423 -0.0000091 + 13 14 + 1 0.0000492 -0.0000272 + 2 0.0000488 -0.0000413 + 3 0.0000269 -0.0000123 + Max gradient component = 2.092E-03 + RMS gradient = 7.293E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4846929661 0.9831288997 -0.3738175083 + 2 C 0.7737028606 -0.0773803999 0.4902181061 + 3 C -0.7736967690 0.0774063361 0.4902168358 + 4 C -1.4846871691 -0.9831200903 -0.3737975145 + 5 H 2.5594068434 0.8264839283 -0.3628058133 + 6 H 1.2824983624 1.9812878632 0.0030537095 + 7 H 1.1449107421 0.9348615976 -1.4043573189 + 8 H 1.1437846090 0.0053518793 1.5100753118 + 9 H 1.0435082994 -1.0704605438 0.1373858034 + 10 H -1.0435023282 1.0704794860 0.1373649402 + 11 H -1.1437781698 -0.0053057274 1.5100758074 + 12 H -1.1449052965 -0.9348732156 -1.4043383975 + 13 H -2.5594010427 -0.8264749006 -0.3627885582 + 14 H -1.2824924371 -1.9812715832 0.0030934199 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462008202 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 105.000 105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017200 0.044261 0.077108 0.083312 0.083624 0.108759 + 0.133861 0.160055 0.174559 0.190103 0.244459 0.286723 + 0.338398 0.350694 0.352112 0.352830 0.357149 0.405550 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000119 + Step Taken. Stepsize is 0.004106 + + Maximum Tolerance Cnvgd? + Gradient 0.000426 0.000300 NO + Displacement 0.002616 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006088 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4853030926 0.9830571566 -0.3738601803 + 2 C 0.7739910749 -0.0773076131 0.4900295876 + 3 C -0.7739849834 0.0773335456 0.4900283188 + 4 C -1.4852972957 -0.9830483480 -0.3738401877 + 5 H 2.5601098048 0.8268930437 -0.3622751513 + 6 H 1.2824665632 1.9811382213 0.0027841059 + 7 H 1.1461647809 0.9344844207 -1.4045978806 + 8 H 1.1441144267 0.0063094674 1.5098003128 + 9 H 1.0442409558 -1.0704443214 0.1378714869 + 10 H -1.0442349844 1.0704632732 0.1378506243 + 11 H -1.1441079875 -0.0062633210 1.5098008275 + 12 H -1.1461593354 -0.9344960436 -1.4045789662 + 13 H -2.5601040039 -0.8268840054 -0.3622578878 + 14 H -1.2824606379 -1.9811219467 0.0028238134 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.86478144 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541637 + C ( 3) 2.582832 1.555681 + C ( 4) 3.562308 2.582832 1.541637 + H ( 5) 1.086154 2.175827 3.521995 4.431855 + H ( 6) 1.085896 2.175581 2.844446 4.072931 1.760092 + H ( 7) 1.086183 2.179874 2.830422 3.415258 1.759901 1.759201 + H ( 8) 2.149098 1.088079 2.173496 3.382416 2.486577 2.488009 + H ( 9) 2.161776 1.087829 2.178842 2.582257 2.479495 3.063847 + H ( 10) 2.582257 2.178842 1.087829 2.161776 3.647020 2.502221 + H ( 11) 3.382416 2.173496 1.088079 2.149098 4.233208 3.479817 + H ( 12) 3.415258 2.830422 2.179874 1.086183 4.233830 4.047199 + H ( 13) 4.431855 3.521995 2.175827 1.086154 5.380666 4.773216 + H ( 14) 4.072931 2.844446 2.175581 1.085896 4.773216 4.719995 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058632 + H ( 9) 2.531667 1.746872 + H ( 10) 2.682441 2.793482 2.990856 + H ( 11) 3.824144 2.288257 2.793482 1.746872 + H ( 12) 2.957674 3.824144 2.682441 2.531667 3.058632 + H ( 13) 4.233830 4.233208 3.647020 2.479495 2.486577 1.759901 + H ( 14) 4.047199 3.479817 2.502221 3.063847 2.488009 1.759201 + H ( 13) + H ( 14) 1.760092 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000055 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3321666973 1.82e-01 + 2 -155.4373967006 1.09e-02 + 3 -155.4605023109 2.83e-03 + 4 -155.4619886609 3.37e-04 + 5 -155.4620087441 1.81e-05 + 6 -155.4620088115 3.04e-06 + 7 -155.4620088131 3.69e-07 + 8 -155.4620088132 5.22e-08 + 9 -155.4620088131 6.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 1.00s + SCF energy in the final basis set = -155.4620088131 + Total energy in the final basis set = -155.4620088131 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0255 -0.9412 -0.8314 -0.7551 + -0.5959 -0.5777 -0.5508 -0.5177 -0.4836 -0.4780 -0.4332 -0.4225 + -0.4150 + -- Virtual -- + 0.6024 0.6133 0.6362 0.6821 0.6934 0.7069 0.7396 0.7528 + 0.7787 0.7915 0.7919 0.8229 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176941 + 2 C -0.096524 + 3 C -0.096524 + 4 C -0.176941 + 5 H 0.057022 + 6 H 0.056301 + 7 H 0.055716 + 8 H 0.051852 + 9 H 0.052574 + 10 H 0.052574 + 11 H 0.051852 + 12 H 0.055716 + 13 H 0.057022 + 14 H 0.056301 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0271 + Tot 0.0271 + Quadrupole Moments (Debye-Ang) + XX -26.9665 XY -0.2362 YY -26.8444 + XZ 0.0000 YZ 0.0000 ZZ -26.7126 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5348 XYZ 0.5055 + YYZ -0.4990 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6623 + Hexadecapole Moments (Debye-Ang^3) + XXXX -287.3943 XXXY -62.7889 XXYY -74.4262 + XYYY -63.2279 YYYY -135.7731 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -64.2489 XYZZ -20.9630 YYZZ -38.5503 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -80.3709 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001243 -0.0001861 0.0001861 -0.0001243 -0.0000135 0.0000159 + 2 0.0012549 -0.0022171 0.0022170 -0.0012549 -0.0000201 0.0000022 + 3 0.0016554 -0.0016695 -0.0016696 0.0016554 -0.0000048 0.0000030 + 7 8 9 10 11 12 + 1 -0.0000186 -0.0000080 0.0000253 -0.0000253 0.0000080 0.0000186 + 2 0.0000180 0.0000028 -0.0000103 0.0000103 -0.0000028 -0.0000180 + 3 -0.0000026 -0.0000002 0.0000189 0.0000189 -0.0000002 -0.0000026 + 13 14 + 1 0.0000135 -0.0000159 + 2 0.0000201 -0.0000022 + 3 -0.0000048 0.0000030 + Max gradient component = 2.217E-03 + RMS gradient = 7.582E-04 + Gradient time: CPU 1.35 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4853030926 0.9830571566 -0.3738601803 + 2 C 0.7739910749 -0.0773076131 0.4900295876 + 3 C -0.7739849834 0.0773335456 0.4900283188 + 4 C -1.4852972957 -0.9830483480 -0.3738401877 + 5 H 2.5601098048 0.8268930437 -0.3622751513 + 6 H 1.2824665632 1.9811382213 0.0027841059 + 7 H 1.1461647809 0.9344844207 -1.4045978806 + 8 H 1.1441144267 0.0063094674 1.5098003128 + 9 H 1.0442409558 -1.0704443214 0.1378714869 + 10 H -1.0442349844 1.0704632732 0.1378506243 + 11 H -1.1441079875 -0.0062633210 1.5098008275 + 12 H -1.1461593354 -0.9344960436 -1.4045789662 + 13 H -2.5601040039 -0.8268840054 -0.3622578878 + 14 H -1.2824606379 -1.9811219467 0.0028238134 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462008813 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 105.000 105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017075 0.041145 0.077158 0.083306 0.083622 0.110969 + 0.133903 0.159990 0.170897 0.189209 0.242376 0.286954 + 0.346813 0.351215 0.352170 0.352824 0.357171 0.421526 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000009 + Step Taken. Stepsize is 0.001314 + + Maximum Tolerance Cnvgd? + Gradient 0.000049 0.000300 YES + Displacement 0.000838 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541637 + C ( 3) 2.582832 1.555681 + C ( 4) 3.562308 2.582832 1.541637 + H ( 5) 1.086154 2.175827 3.521995 4.431855 + H ( 6) 1.085896 2.175581 2.844446 4.072931 1.760092 + H ( 7) 1.086183 2.179874 2.830422 3.415258 1.759901 1.759201 + H ( 8) 2.149098 1.088079 2.173496 3.382416 2.486577 2.488009 + H ( 9) 2.161776 1.087829 2.178842 2.582257 2.479495 3.063847 + H ( 10) 2.582257 2.178842 1.087829 2.161776 3.647020 2.502221 + H ( 11) 3.382416 2.173496 1.088079 2.149098 4.233208 3.479817 + H ( 12) 3.415258 2.830422 2.179874 1.086183 4.233830 4.047199 + H ( 13) 4.431855 3.521995 2.175827 1.086154 5.380666 4.773216 + H ( 14) 4.072931 2.844446 2.175581 1.085896 4.773216 4.719995 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058632 + H ( 9) 2.531667 1.746872 + H ( 10) 2.682441 2.793482 2.990856 + H ( 11) 3.824144 2.288257 2.793482 1.746872 + H ( 12) 2.957674 3.824144 2.682441 2.531667 3.058632 + H ( 13) 4.233830 4.233208 3.647020 2.479495 2.486577 1.759901 + H ( 14) 4.047199 3.479817 2.502221 3.063847 2.488009 1.759201 + H ( 13) + H ( 14) 1.760092 + + Final energy is -155.462008813148 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4853030926 0.9830571566 -0.3738601803 + 2 C 0.7739910749 -0.0773076131 0.4900295876 + 3 C -0.7739849834 0.0773335456 0.4900283188 + 4 C -1.4852972957 -0.9830483480 -0.3738401877 + 5 H 2.5601098048 0.8268930437 -0.3622751513 + 6 H 1.2824665632 1.9811382213 0.0027841059 + 7 H 1.1461647809 0.9344844207 -1.4045978806 + 8 H 1.1441144267 0.0063094674 1.5098003128 + 9 H 1.0442409558 -1.0704443214 0.1378714869 + 10 H -1.0442349844 1.0704632732 0.1378506243 + 11 H -1.1441079875 -0.0062633210 1.5098008275 + 12 H -1.1461593354 -0.9344960436 -1.4045789662 + 13 H -2.5601040039 -0.8268840054 -0.3622578878 + 14 H -1.2824606379 -1.9811219467 0.0028238134 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087829 +H 1 1.088079 2 106.801387 +C 1 1.541637 2 109.384900 3 117.096312 0 +H 4 1.085896 1 110.587860 2 -176.176286 0 +H 4 1.086154 1 110.591986 2 -56.266384 0 +H 4 1.086183 1 110.912744 2 63.807773 0 +C 1 1.555681 2 109.752102 3 -118.399576 0 +H 8 1.087829 1 109.752102 2 -139.761782 0 +H 8 1.088079 1 109.319720 2 103.408633 0 +C 8 1.541637 1 113.000734 2 -17.380900 0 +H 11 1.085896 8 110.587860 1 61.237815 0 +H 11 1.086154 8 110.591986 1 -178.852284 0 +H 11 1.086183 8 110.912744 1 -58.778127 0 +$end + +PES scan, value: 105.0000 energy: -155.4620088131 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541637 + C ( 3) 2.582832 1.555681 + C ( 4) 3.562308 2.582832 1.541637 + H ( 5) 1.086154 2.175827 3.521995 4.431855 + H ( 6) 1.085896 2.175581 2.844446 4.072931 1.760092 + H ( 7) 1.086183 2.179874 2.830422 3.415258 1.759901 1.759201 + H ( 8) 2.149098 1.088079 2.173496 3.382416 2.486577 2.488009 + H ( 9) 2.161776 1.087829 2.178842 2.582257 2.479495 3.063847 + H ( 10) 2.582257 2.178842 1.087829 2.161776 3.647020 2.502221 + H ( 11) 3.382416 2.173496 1.088079 2.149098 4.233208 3.479817 + H ( 12) 3.415258 2.830422 2.179874 1.086183 4.233830 4.047199 + H ( 13) 4.431855 3.521995 2.175827 1.086154 5.380666 4.773216 + H ( 14) 4.072931 2.844446 2.175581 1.085896 4.773216 4.719995 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058632 + H ( 9) 2.531667 1.746872 + H ( 10) 2.682441 2.793482 2.990856 + H ( 11) 3.824144 2.288257 2.793482 1.746872 + H ( 12) 2.957674 3.824144 2.682441 2.531667 3.058632 + H ( 13) 4.233830 4.233208 3.647020 2.479495 2.486577 1.759901 + H ( 14) 4.047199 3.479817 2.502221 3.063847 2.488009 1.759201 + H ( 13) + H ( 14) 1.760092 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000055 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3321666918 1.82e-01 + 2 -155.4373966951 1.09e-02 + 3 -155.4605023053 2.83e-03 + 4 -155.4619886554 3.37e-04 + 5 -155.4620087385 1.81e-05 + 6 -155.4620088060 3.04e-06 + 7 -155.4620088076 3.69e-07 + 8 -155.4620088076 5.22e-08 + 9 -155.4620088076 6.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4620088076 + Total energy in the final basis set = -155.4620088076 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0255 -0.9412 -0.8314 -0.7551 + -0.5959 -0.5777 -0.5508 -0.5177 -0.4836 -0.4780 -0.4332 -0.4225 + -0.4150 + -- Virtual -- + 0.6024 0.6133 0.6362 0.6821 0.6934 0.7069 0.7396 0.7528 + 0.7787 0.7915 0.7919 0.8229 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176941 + 2 C -0.096524 + 3 C -0.096524 + 4 C -0.176941 + 5 H 0.057022 + 6 H 0.056301 + 7 H 0.055716 + 8 H 0.051852 + 9 H 0.052574 + 10 H 0.052574 + 11 H 0.051852 + 12 H 0.055716 + 13 H 0.057022 + 14 H 0.056301 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0271 + Tot 0.0271 + Quadrupole Moments (Debye-Ang) + XX -26.9665 XY -0.2362 YY -26.8444 + XZ 0.0000 YZ 0.0000 ZZ -26.7126 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5348 XYZ 0.5055 + YYZ -0.4990 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6623 + Hexadecapole Moments (Debye-Ang^3) + XXXX -287.3943 XXXY -62.7889 XXYY -74.4262 + XYYY -63.2279 YYYY -135.7731 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -64.2489 XYZZ -20.9630 YYZZ -38.5503 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -80.3709 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001243 -0.0001861 0.0001861 -0.0001243 -0.0000135 0.0000159 + 2 0.0012549 -0.0022171 0.0022170 -0.0012549 -0.0000201 0.0000022 + 3 0.0016554 -0.0016695 -0.0016696 0.0016554 -0.0000048 0.0000030 + 7 8 9 10 11 12 + 1 -0.0000186 -0.0000080 0.0000253 -0.0000253 0.0000080 0.0000186 + 2 0.0000180 0.0000028 -0.0000103 0.0000103 -0.0000028 -0.0000180 + 3 -0.0000026 -0.0000002 0.0000189 0.0000189 -0.0000002 -0.0000026 + 13 14 + 1 0.0000135 -0.0000159 + 2 0.0000201 -0.0000022 + 3 -0.0000048 0.0000030 + Max gradient component = 2.217E-03 + RMS gradient = 7.582E-04 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4853030926 0.9830571566 -0.3738601803 + 2 C 0.7739910749 -0.0773076131 0.4900295876 + 3 C -0.7739849834 0.0773335456 0.4900283188 + 4 C -1.4852972957 -0.9830483480 -0.3738401877 + 5 H 2.5601098048 0.8268930437 -0.3622751513 + 6 H 1.2824665632 1.9811382213 0.0027841059 + 7 H 1.1461647809 0.9344844207 -1.4045978806 + 8 H 1.1441144267 0.0063094674 1.5098003128 + 9 H 1.0442409558 -1.0704443214 0.1378714869 + 10 H -1.0442349844 1.0704632732 0.1378506243 + 11 H -1.1441079875 -0.0062633210 1.5098008275 + 12 H -1.1461593354 -0.9344960436 -1.4045789662 + 13 H -2.5601040039 -0.8268840054 -0.3622578878 + 14 H -1.2824606379 -1.9811219467 0.0028238134 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462008808 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 105.000 120.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053585 0.078289 0.083219 + 0.083219 0.083467 0.083467 0.103979 0.121299 0.160000 + 0.160000 0.160000 0.160000 0.160000 0.160000 0.219557 + 0.219557 0.271738 0.283744 0.283744 0.350356 0.350356 + 0.350648 0.350648 0.352575 0.352575 0.352609 0.352609 + 0.352913 0.352913 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03601582 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03043925 + Step Taken. Stepsize is 0.253329 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253328 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.876107 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5276453130 1.0332228354 -0.3261721452 + 2 C 0.7708979401 -0.1034672192 0.3893522253 + 3 C -0.7708918829 0.1034911560 0.3893504369 + 4 C -1.5276394998 -1.0332130815 -0.3261511438 + 5 H 2.5998854120 0.8656125311 -0.2817823879 + 6 H 1.3130382672 1.9889443725 0.1425595493 + 7 H 1.2366116569 1.0952001304 -1.3707916588 + 8 H 1.1439880224 -0.0304482470 1.4088597260 + 9 H 1.0005502236 -1.1069414140 0.0377253798 + 10 H -1.0005442864 1.1069583806 0.0377037789 + 11 H -1.1439816176 0.0304923926 1.4088595121 + 12 H -1.2366061999 -1.0952110831 -1.3707695278 + 13 H -2.5998795837 -0.8656018973 -0.2817643433 + 14 H -1.3130322942 -1.9889253272 0.1425994219 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.56144950 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541657 + C ( 3) 2.580629 1.555618 + C ( 4) 3.688485 2.580629 1.541657 + H ( 5) 1.086169 2.175944 3.520424 4.543563 + H ( 6) 1.085896 2.175548 2.821100 4.174036 1.760090 + H ( 7) 1.086173 2.179862 2.848097 3.641772 1.759877 1.759219 + H ( 8) 2.070972 1.088082 2.173500 3.339670 2.404336 2.389569 + H ( 9) 2.233955 1.087815 2.174119 2.555305 2.559478 3.113382 + H ( 10) 2.555305 2.174119 1.087815 2.233955 3.622625 2.478217 + H ( 11) 3.339670 2.173500 1.088082 2.070972 4.191925 3.387624 + H ( 12) 3.641772 2.848097 2.179862 1.086173 4.444029 4.278185 + H ( 13) 4.543563 3.520424 2.175944 1.086169 5.480389 4.862038 + H ( 14) 4.174036 2.821100 2.175548 1.085896 4.862038 4.766518 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.000354 + H ( 9) 2.624704 1.749120 + H ( 10) 2.643646 2.787971 2.984247 + H ( 11) 3.811468 2.288781 2.787971 1.749120 + H ( 12) 3.303741 3.811468 2.643646 2.624704 3.000354 + H ( 13) 4.444029 4.191925 3.622625 2.559478 2.404336 1.759877 + H ( 14) 4.278185 3.387624 2.478217 3.113382 2.389569 1.759219 + H ( 13) + H ( 14) 1.760090 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000097 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3359202494 1.82e-01 + 2 -155.4311971137 1.09e-02 + 3 -155.4543096306 2.83e-03 + 4 -155.4557980441 3.33e-04 + 5 -155.4558176762 1.83e-05 + 6 -155.4558177453 3.22e-06 + 7 -155.4558177472 4.26e-07 + 8 -155.4558177473 6.85e-08 + 9 -155.4558177473 7.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.07s wall 0.00s + SCF energy in the final basis set = -155.4558177473 + Total energy in the final basis set = -155.4558177473 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0365 -11.0361 -11.0320 -11.0320 -1.0255 -0.9426 -0.8297 -0.7555 + -0.5962 -0.5788 -0.5498 -0.5210 -0.4843 -0.4727 -0.4429 -0.4156 + -0.4098 + -- Virtual -- + 0.5938 0.6071 0.6522 0.6756 0.6803 0.7135 0.7410 0.7528 + 0.7751 0.7905 0.7946 0.8371 0.8399 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176168 + 2 C -0.097977 + 3 C -0.097977 + 4 C -0.176168 + 5 H 0.057058 + 6 H 0.057798 + 7 H 0.053979 + 8 H 0.050537 + 9 H 0.054772 + 10 H 0.054772 + 11 H 0.050537 + 12 H 0.053979 + 13 H 0.057058 + 14 H 0.057798 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0764 + Tot 0.0764 + Quadrupole Moments (Debye-Ang) + XX -26.9670 XY -0.1574 YY -26.6496 + XZ 0.0000 YZ -0.0000 ZZ -26.8597 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ 0.1535 XYZ 0.6154 + YYZ 0.0494 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.6345 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.1674 XXXY -67.6198 XXYY -78.1104 + XYYY -68.4137 YYYY -146.6305 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0003 YYYZ 0.0003 + XXZZ -64.3057 XYZZ -22.3709 YYZZ -37.9172 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -70.1375 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000318 -0.0011701 0.0011701 -0.0000318 -0.0000474 0.0011868 + 2 0.0091162 -0.0144028 0.0144024 -0.0091158 -0.0001022 0.0015562 + 3 0.0167554 -0.0195029 -0.0195032 0.0167556 -0.0000375 -0.0012536 + 7 8 9 10 11 12 + 1 -0.0012919 0.0057443 -0.0064188 0.0064188 -0.0057443 0.0012919 + 2 -0.0018632 0.0097339 -0.0054403 0.0054405 -0.0097340 0.0018632 + 3 0.0009531 -0.0041215 0.0072071 0.0072070 -0.0041213 0.0009531 + 13 14 + 1 0.0000474 -0.0011868 + 2 0.0001022 -0.0015562 + 3 -0.0000375 -0.0012536 + Max gradient component = 1.950E-02 + RMS gradient = 7.659E-03 + Gradient time: CPU 1.47 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5276453130 1.0332228354 -0.3261721452 + 2 C 0.7708979401 -0.1034672192 0.3893522253 + 3 C -0.7708918829 0.1034911560 0.3893504369 + 4 C -1.5276394998 -1.0332130815 -0.3261511438 + 5 H 2.5998854120 0.8656125311 -0.2817823879 + 6 H 1.3130382672 1.9889443725 0.1425595493 + 7 H 1.2366116569 1.0952001304 -1.3707916588 + 8 H 1.1439880224 -0.0304482470 1.4088597260 + 9 H 1.0005502236 -1.1069414140 0.0377253798 + 10 H -1.0005442864 1.1069583806 0.0377037789 + 11 H -1.1439816176 0.0304923926 1.4088595121 + 12 H -1.2366061999 -1.0952110831 -1.3707695278 + 13 H -2.5998795837 -0.8656018973 -0.2817643433 + 14 H -1.3130322942 -1.9889253272 0.1425994219 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.455817747 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 119.515 120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 28 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.932113 0.045000 0.061505 0.078442 0.083219 0.083266 + 0.083467 0.083856 0.103980 0.103982 0.148440 0.160000 + 0.185446 0.219557 0.219585 0.272236 0.283744 0.284239 + 0.350356 0.350467 0.351294 0.352575 0.352609 0.352609 + 0.352696 0.352913 0.353125 1.083324 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00058708 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00409202 + Step Taken. Stepsize is 0.167927 + + Maximum Tolerance Cnvgd? + Gradient 0.027509 0.000300 NO + Displacement 0.126826 0.001200 NO + Energy change 0.006191 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.183859 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5338523325 1.0337724337 -0.3251973846 + 2 C 0.7718105034 -0.1045875175 0.3852078221 + 3 C -0.7718044476 0.1046113721 0.3852060119 + 4 C -1.5338465190 -1.0337626605 -0.3251763701 + 5 H 2.6059778115 0.8678671072 -0.2716749693 + 6 H 1.3093419453 1.9795510705 0.1575643930 + 7 H 1.2574573778 1.1140872429 -1.3731937818 + 8 H 1.1187270382 -0.0611373488 1.4168246357 + 9 H 1.0283035193 -1.0915986357 0.0102200091 + 10 H -1.0282975915 1.0916150571 0.0101987218 + 11 H -1.1187206307 0.0611816523 1.4168238049 + 12 H -1.2574519216 -1.1140982432 -1.3731712693 + 13 H -2.6059719798 -0.8678562731 -0.2716568780 + 14 H -1.3093359673 -1.9795317278 0.1576040782 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.39892691 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543129 + C ( 3) 2.585356 1.557726 + C ( 4) 3.699389 2.585356 1.543129 + H ( 5) 1.086205 2.177460 3.524694 4.556007 + H ( 6) 1.085339 2.164346 2.810407 4.170949 1.761066 + H ( 7) 1.086803 2.193854 2.868609 3.674640 1.758544 1.759244 + H ( 8) 2.098999 1.089253 2.160051 3.319144 2.434337 2.405510 + H ( 9) 2.210268 1.086552 2.193609 2.584656 2.531408 3.087500 + H ( 10) 2.584656 2.193609 1.086552 2.210268 3.652051 2.504936 + H ( 11) 3.319144 2.160051 1.089253 2.098999 4.168351 3.340863 + H ( 12) 3.674640 2.868609 2.193854 1.086803 4.479684 4.301424 + H ( 13) 4.556007 3.524694 2.177460 1.086205 5.493374 4.860210 + H ( 14) 4.170949 2.810407 2.164346 1.085339 4.860210 4.746768 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.030611 + H ( 9) 2.613694 1.746014 + H ( 10) 2.671882 2.813743 2.999338 + H ( 11) 3.813008 2.240789 2.813743 1.746014 + H ( 12) 3.359997 3.813008 2.671882 2.613694 3.030611 + H ( 13) 4.479684 4.168351 3.652051 2.531408 2.434337 1.758544 + H ( 14) 4.301424 3.340863 2.504936 3.087500 2.405510 1.759244 + H ( 13) + H ( 14) 1.761066 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000097 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3272570146 1.81e-01 + 2 -155.4336900366 1.09e-02 + 3 -155.4568133676 2.83e-03 + 4 -155.4583047297 3.37e-04 + 5 -155.4583248364 1.84e-05 + 6 -155.4583249052 3.28e-06 + 7 -155.4583249071 3.86e-07 + 8 -155.4583249071 5.81e-08 + 9 -155.4583249071 7.21e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.19s wall 0.00s + SCF energy in the final basis set = -155.4583249071 + Total energy in the final basis set = -155.4583249071 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0371 -11.0368 -11.0317 -11.0317 -1.0246 -0.9421 -0.8299 -0.7559 + -0.5950 -0.5766 -0.5515 -0.5199 -0.4812 -0.4772 -0.4402 -0.4147 + -0.4141 + -- Virtual -- + 0.6017 0.6071 0.6396 0.6807 0.6842 0.7094 0.7427 0.7498 + 0.7720 0.7919 0.7938 0.8356 0.8408 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176367 + 2 C -0.097267 + 3 C -0.097267 + 4 C -0.176367 + 5 H 0.056861 + 6 H 0.057092 + 7 H 0.054717 + 8 H 0.050578 + 9 H 0.054386 + 10 H 0.054386 + 11 H 0.050578 + 12 H 0.054717 + 13 H 0.056861 + 14 H 0.057092 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0729 + Tot 0.0729 + Quadrupole Moments (Debye-Ang) + XX -26.9832 XY -0.2328 YY -26.7567 + XZ 0.0000 YZ 0.0000 ZZ -26.7456 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0197 XYZ 0.5212 + YYZ -0.0108 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4993 + Hexadecapole Moments (Debye-Ang^3) + XXXX -300.1748 XXXY -68.0445 XXYY -78.5563 + XYYY -68.8702 YYYY -147.2810 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0003 YYYZ 0.0003 + XXZZ -64.5626 XYZZ -22.3639 YYZZ -37.7199 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.7061 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002403 -0.0013070 0.0013070 -0.0002403 -0.0000295 -0.0002576 + 2 0.0059585 -0.0147759 0.0147757 -0.0059583 -0.0001585 -0.0003086 + 3 0.0093506 -0.0140566 -0.0140568 0.0093507 -0.0003615 0.0000184 + 7 8 9 10 11 12 + 1 0.0003312 0.0019448 -0.0017189 0.0017189 -0.0019448 -0.0003312 + 2 0.0002267 0.0065642 -0.0024999 0.0025000 -0.0065642 -0.0002267 + 3 -0.0003151 -0.0005771 0.0059413 0.0059412 -0.0005770 -0.0003151 + 13 14 + 1 0.0000295 0.0002576 + 2 0.0001585 0.0003086 + 3 -0.0003615 0.0000184 + Max gradient component = 1.478E-02 + RMS gradient = 5.490E-03 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5338523325 1.0337724337 -0.3251973846 + 2 C 0.7718105034 -0.1045875175 0.3852078221 + 3 C -0.7718044476 0.1046113721 0.3852060119 + 4 C -1.5338465190 -1.0337626605 -0.3251763701 + 5 H 2.6059778115 0.8678671072 -0.2716749693 + 6 H 1.3093419453 1.9795510705 0.1575643930 + 7 H 1.2574573778 1.1140872429 -1.3731937818 + 8 H 1.1187270382 -0.0611373488 1.4168246357 + 9 H 1.0283035193 -1.0915986357 0.0102200091 + 10 H -1.0282975915 1.0916150571 0.0101987218 + 11 H -1.1187206307 0.0611816523 1.4168238049 + 12 H -1.2574519216 -1.1140982432 -1.3731712693 + 13 H -2.6059719798 -0.8678562731 -0.2716568780 + 14 H -1.3093359673 -1.9795317278 0.1576040782 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458324907 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 119.998 120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.912904 0.032098 0.045003 0.078295 0.083269 0.084137 + 0.103980 0.103982 0.132211 0.132351 0.159998 0.160000 + 0.208437 0.229296 0.273058 0.288307 0.350503 0.352015 + 0.352608 0.352609 0.352788 0.359361 1.115355 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000032 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00325212 + Step Taken. Stepsize is 0.297797 + + Maximum Tolerance Cnvgd? + Gradient 0.008366 0.000300 NO + Displacement 0.196895 0.001200 NO + Energy change -0.002507 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.244209 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5371276425 1.0405318618 -0.3165299802 + 2 C 0.7729438305 -0.0970579926 0.3901628060 + 3 C -0.7729377731 0.0970819455 0.3901611454 + 4 C -1.5371218261 -1.0405219168 -0.3165088307 + 5 H 2.6083713949 0.8656197198 -0.2737489899 + 6 H 1.3287613496 1.9873271163 0.1727087407 + 7 H 1.2464610693 1.1264941115 -1.3595290539 + 8 H 1.1067088483 -0.1141394228 1.4259044255 + 9 H 1.0468865701 -1.0574371426 -0.0392173602 + 10 H -1.0468806591 1.0574525841 -0.0392379640 + 11 H -1.1067024377 0.1141839062 1.4259025399 + 12 H -1.2464556085 -1.1265048409 -1.3595062994 + 13 H -2.6083655638 -0.8656089268 -0.2737309423 + 14 H -1.3287553663 -1.9873074734 0.1727485866 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.31998800 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541915 + C ( 3) 2.593436 1.558024 + C ( 4) 3.712384 2.593436 1.541915 + H ( 5) 1.086272 2.176309 3.530535 4.562929 + H ( 6) 1.085906 2.168151 2.835040 4.197677 1.759248 + H ( 7) 1.086151 2.186943 2.863403 3.678612 1.761185 1.759420 + H ( 8) 2.134152 1.088325 2.156490 3.299095 2.470575 2.456821 + H ( 9) 2.172260 1.087079 2.197508 2.598899 2.488250 3.065119 + H ( 10) 2.598899 2.197508 1.087079 2.172260 3.667787 2.559934 + H ( 11) 3.299095 2.156490 1.088325 2.134152 4.153943 3.318229 + H ( 12) 3.678612 2.863403 2.186943 1.086151 4.472932 4.321501 + H ( 13) 4.562929 3.530535 2.176309 1.086272 5.496499 4.882573 + H ( 14) 4.197677 2.835040 2.168151 1.085906 4.882573 4.781225 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.052432 + H ( 9) 2.559806 1.743551 + H ( 10) 2.647140 2.856084 2.976007 + H ( 11) 3.784281 2.225156 2.856084 1.743551 + H ( 12) 3.360154 3.784281 2.647140 2.559806 3.052432 + H ( 13) 4.472932 4.153943 3.667787 2.488250 2.470575 1.761185 + H ( 14) 4.321501 3.318229 2.559934 3.065119 2.456821 1.759420 + H ( 13) + H ( 14) 1.759248 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000099 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3290654074 1.82e-01 + 2 -155.4358203391 1.09e-02 + 3 -155.4589492658 2.83e-03 + 4 -155.4604392422 3.38e-04 + 5 -155.4604594212 1.85e-05 + 6 -155.4604594902 3.33e-06 + 7 -155.4604594922 3.75e-07 + 8 -155.4604594922 5.48e-08 + 9 -155.4604594922 6.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4604594922 + Total energy in the final basis set = -155.4604594922 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0370 -11.0317 -11.0317 -1.0244 -0.9423 -0.8303 -0.7560 + -0.5969 -0.5721 -0.5526 -0.5215 -0.4801 -0.4793 -0.4346 -0.4205 + -0.4142 + -- Virtual -- + 0.6016 0.6098 0.6344 0.6819 0.6906 0.7099 0.7436 0.7492 + 0.7736 0.7921 0.7936 0.8271 0.8462 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176655 + 2 C -0.097062 + 3 C -0.097062 + 4 C -0.176655 + 5 H 0.057104 + 6 H 0.056369 + 7 H 0.055775 + 8 H 0.051286 + 9 H 0.053183 + 10 H 0.053183 + 11 H 0.051286 + 12 H 0.055775 + 13 H 0.057104 + 14 H 0.056369 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0482 + Tot 0.0482 + Quadrupole Moments (Debye-Ang) + XX -26.9637 XY -0.2657 YY -26.8782 + XZ 0.0000 YZ 0.0000 ZZ -26.6479 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2059 XYZ 0.4811 + YYZ -0.1874 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.7117 + Hexadecapole Moments (Debye-Ang^3) + XXXX -301.1651 XXXY -68.8056 XXYY -78.9135 + XYYY -69.3179 YYYY -148.3749 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0003 YYYZ 0.0004 + XXZZ -64.7189 XYZZ -22.7182 YYZZ -37.7051 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.3068 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010573 -0.0012351 0.0012351 -0.0010573 0.0001484 -0.0002544 + 2 0.0008120 -0.0060013 0.0060011 -0.0008120 0.0002335 -0.0004456 + 3 0.0019801 -0.0061495 -0.0061496 0.0019801 0.0001374 0.0006164 + 7 8 9 10 11 12 + 1 0.0001826 -0.0012546 0.0015904 -0.0015904 0.0012546 -0.0001826 + 2 0.0005064 0.0023395 -0.0003217 0.0003218 -0.0023394 -0.0005064 + 3 0.0000320 0.0005641 0.0028195 0.0028195 0.0005641 0.0000321 + 13 14 + 1 -0.0001484 0.0002544 + 2 -0.0002335 0.0004456 + 3 0.0001374 0.0006164 + Max gradient component = 6.150E-03 + RMS gradient = 2.183E-03 + Gradient time: CPU 1.51 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5371276425 1.0405318618 -0.3165299802 + 2 C 0.7729438305 -0.0970579926 0.3901628060 + 3 C -0.7729377731 0.0970819455 0.3901611454 + 4 C -1.5371218261 -1.0405219168 -0.3165088307 + 5 H 2.6083713949 0.8656197198 -0.2737489899 + 6 H 1.3287613496 1.9873271163 0.1727087407 + 7 H 1.2464610693 1.1264941115 -1.3595290539 + 8 H 1.1067088483 -0.1141394228 1.4259044255 + 9 H 1.0468865701 -1.0574371426 -0.0392173602 + 10 H -1.0468806591 1.0574525841 -0.0392379640 + 11 H -1.1067024377 0.1141839062 1.4259025399 + 12 H -1.2464556085 -1.1265048409 -1.3595062994 + 13 H -2.6083655638 -0.8656089268 -0.2737309423 + 14 H -1.3287553663 -1.9873074734 0.1727485866 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460459492 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 119.998 120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.871647 0.019505 0.045014 0.078591 0.083292 0.084179 + 0.103981 0.103982 0.144613 0.159998 0.160310 0.227736 + 0.230355 0.273891 0.288570 0.350583 0.352125 0.352609 + 0.352632 0.352788 0.359318 1.190048 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001745 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00109826 + Step Taken. Stepsize is 0.214859 + + Maximum Tolerance Cnvgd? + Gradient 0.006745 0.000300 NO + Displacement 0.112936 0.001200 NO + Energy change -0.002135 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.214351 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5272478861 1.0444264578 -0.3089800769 + 2 C 0.7723966633 -0.0978461699 0.4000804467 + 3 C -0.7723906025 0.0978703194 0.4000787703 + 4 C -1.5272420671 -1.0444163631 -0.3089588536 + 5 H 2.5973181660 0.8594719009 -0.2930372363 + 6 H 1.3392183741 1.9911727323 0.1886569008 + 7 H 1.2125839143 1.1383451435 -1.3444717261 + 8 H 1.1191015767 -0.1596737440 1.4298003489 + 9 H 1.0340595521 -1.0420167821 -0.0722978882 + 10 H -1.0340536524 1.0420315679 -0.0723181907 + 11 H -1.1190951648 0.1597183046 1.4297975649 + 12 H -1.2125784483 -1.1383555745 -1.3444487482 + 13 H -2.5973123415 -0.8594614903 -0.2930193144 + 14 H -1.3392123854 -1.9911527732 0.1886968264 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.44471648 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541867 + C ( 3) 2.585937 1.557136 + C ( 4) 3.700429 2.585937 1.541867 + H ( 5) 1.086054 2.174214 3.523547 4.542801 + H ( 6) 1.085968 2.174853 2.843974 4.204642 1.759429 + H ( 7) 1.086314 2.182979 2.840100 3.652859 1.760901 1.758930 + H ( 8) 2.154019 1.088278 2.168962 3.287733 2.488363 2.492996 + H ( 9) 2.156965 1.087689 2.187634 2.572213 2.471470 3.059650 + H ( 10) 2.572213 2.187634 1.087689 2.156965 3.642651 2.569318 + H ( 11) 3.287733 2.168962 1.088278 2.154019 4.155664 3.307259 + H ( 12) 3.652859 2.840100 2.182979 1.086314 4.428554 4.319262 + H ( 13) 4.542801 3.523547 2.174214 1.086054 5.471647 4.884097 + H ( 14) 4.204642 2.843974 2.174853 1.085968 4.884097 4.799261 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064340 + H ( 9) 2.530667 1.744150 + H ( 10) 2.583608 2.887306 2.936043 + H ( 11) 3.753799 2.260871 2.887306 1.744150 + H ( 12) 3.326376 3.753799 2.583608 2.530667 3.064340 + H ( 13) 4.428554 4.155664 3.642651 2.471470 2.488363 1.760901 + H ( 14) 4.319262 3.307259 2.569318 3.059650 2.492996 1.758930 + H ( 13) + H ( 14) 1.759429 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000099 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3294114113 1.82e-01 + 2 -155.4365037833 1.09e-02 + 3 -155.4596226145 2.83e-03 + 4 -155.4611112138 3.36e-04 + 5 -155.4611312021 1.83e-05 + 6 -155.4611312703 3.29e-06 + 7 -155.4611312722 3.77e-07 + 8 -155.4611312722 5.65e-08 + 9 -155.4611312722 6.86e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 1.00s + SCF energy in the final basis set = -155.4611312722 + Total energy in the final basis set = -155.4611312722 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0370 -11.0317 -11.0317 -1.0248 -0.9419 -0.8297 -0.7567 + -0.5987 -0.5696 -0.5525 -0.5217 -0.4803 -0.4795 -0.4323 -0.4240 + -0.4135 + -- Virtual -- + 0.6002 0.6126 0.6339 0.6809 0.6919 0.7120 0.7437 0.7505 + 0.7745 0.7898 0.7924 0.8237 0.8481 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176599 + 2 C -0.096865 + 3 C -0.096865 + 4 C -0.176599 + 5 H 0.056932 + 6 H 0.056172 + 7 H 0.056052 + 8 H 0.051805 + 9 H 0.052503 + 10 H 0.052503 + 11 H 0.051805 + 12 H 0.056052 + 13 H 0.056932 + 14 H 0.056172 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0280 + Tot 0.0280 + Quadrupole Moments (Debye-Ang) + XX -26.9851 XY -0.2733 YY -26.9194 + XZ 0.0000 YZ 0.0000 ZZ -26.6066 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3890 XYZ 0.4518 + YYZ -0.3615 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.0647 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.6113 XXXY -68.5826 XXYY -78.6027 + XYYY -68.7330 YYYY -149.0657 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -64.1578 XYZZ -22.7480 YYZZ -37.7248 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.4197 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001913 -0.0005146 0.0005146 0.0001913 -0.0001894 -0.0000463 + 2 -0.0001200 -0.0018115 0.0018115 0.0001200 -0.0001500 -0.0002316 + 3 -0.0005549 -0.0012037 -0.0012037 -0.0005549 0.0002130 0.0002199 + 7 8 9 10 11 12 + 1 0.0001820 -0.0010878 0.0012943 -0.0012943 0.0010878 -0.0001820 + 2 0.0006959 -0.0000086 0.0000734 -0.0000734 0.0000087 -0.0006959 + 3 -0.0002610 0.0007348 0.0008517 0.0008517 0.0007348 -0.0002610 + 13 14 + 1 0.0001894 0.0000463 + 2 0.0001500 0.0002316 + 3 0.0002130 0.0002199 + Max gradient component = 1.812E-03 + RMS gradient = 6.996E-04 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5272478861 1.0444264578 -0.3089800769 + 2 C 0.7723966633 -0.0978461699 0.4000804467 + 3 C -0.7723906025 0.0978703194 0.4000787703 + 4 C -1.5272420671 -1.0444163631 -0.3089588536 + 5 H 2.5973181660 0.8594719009 -0.2930372363 + 6 H 1.3392183741 1.9911727323 0.1886569008 + 7 H 1.2125839143 1.1383451435 -1.3444717261 + 8 H 1.1191015767 -0.1596737440 1.4298003489 + 9 H 1.0340595521 -1.0420167821 -0.0722978882 + 10 H -1.0340536524 1.0420315679 -0.0723181907 + 11 H -1.1190951648 0.1597183046 1.4297975649 + 12 H -1.2125784483 -1.1383555745 -1.3444487482 + 13 H -2.5973123415 -0.8594614903 -0.2930193144 + 14 H -1.3392123854 -1.9911527732 0.1886968264 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461131272 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 20 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.835290 0.016560 0.045071 0.078459 0.083385 0.083990 + 0.104122 0.141631 0.160005 0.162576 0.212069 0.234025 + 0.274314 0.287695 0.350791 0.352093 0.352731 0.352993 + 0.358231 1.246295 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001198 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00018825 + Step Taken. Stepsize is 0.076346 + + Maximum Tolerance Cnvgd? + Gradient 0.005687 0.000300 NO + Displacement 0.039637 0.001200 NO + Energy change -0.000672 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.082928 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5260149512 1.0461264473 -0.3051147802 + 2 C 0.7731145907 -0.0971671874 0.4040413077 + 3 C -0.7731085286 0.0971914154 0.4040396450 + 4 C -1.5260091309 -1.0461162760 -0.3050935236 + 5 H 2.5963236418 0.8601746619 -0.3025818971 + 6 H 1.3446300734 1.9927974126 0.1952526725 + 7 H 1.1994616684 1.1392461525 -1.3366378091 + 8 H 1.1300927895 -0.1719406611 1.4289307819 + 9 H 1.0254391791 -1.0358600332 -0.0841395008 + 10 H -1.0254332834 1.0358745842 -0.0841596842 + 11 H -1.1300863779 0.1719852046 1.4289277585 + 12 H -1.1994561997 -1.1392564282 -1.3366148178 + 13 H -2.5963178206 -0.8601644405 -0.3025639615 + 14 H -1.3446240825 -1.9927773228 0.1952926322 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.45656478 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541714 + C ( 3) 2.586377 1.558391 + C ( 4) 3.700315 2.586377 1.541714 + H ( 5) 1.086345 2.177134 3.526263 4.541759 + H ( 6) 1.086027 2.176735 2.849865 4.210215 1.759946 + H ( 7) 1.085978 2.177258 2.829641 3.642538 1.760220 1.759634 + H ( 8) 2.155773 1.087852 2.178304 3.290274 2.492635 2.500816 + H ( 9) 2.152690 1.087719 2.181031 2.561018 2.471911 3.058220 + H ( 10) 2.561018 2.181031 1.087719 2.152690 3.632589 2.571181 + H ( 11) 3.290274 2.178304 1.087852 2.155773 4.166277 3.310821 + H ( 12) 3.642538 2.829641 2.177258 1.085978 4.413037 4.316104 + H ( 13) 4.541759 3.526263 2.177134 1.086345 5.470200 4.890632 + H ( 14) 4.210215 2.849865 2.176735 1.086027 4.890632 4.808003 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061436 + H ( 9) 2.515974 1.745477 + H ( 10) 2.555297 2.897336 2.915161 + H ( 11) 3.743092 2.286197 2.897336 1.745477 + H ( 12) 3.308532 3.743092 2.555297 2.515974 3.061436 + H ( 13) 4.413037 4.166277 3.632589 2.471911 2.492635 1.760220 + H ( 14) 4.316104 3.310821 2.571181 3.058220 2.500816 1.759634 + H ( 13) + H ( 14) 1.759946 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000100 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3289964509 1.82e-01 + 2 -155.4365882874 1.09e-02 + 3 -155.4597119540 2.83e-03 + 4 -155.4612007469 3.34e-04 + 5 -155.4612205438 1.83e-05 + 6 -155.4612206118 3.29e-06 + 7 -155.4612206137 3.70e-07 + 8 -155.4612206137 5.39e-08 + 9 -155.4612206137 6.65e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 8.51s wall 1.00s + SCF energy in the final basis set = -155.4612206137 + Total energy in the final basis set = -155.4612206137 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0370 -11.0318 -11.0318 -1.0248 -0.9420 -0.8293 -0.7569 + -0.5997 -0.5692 -0.5520 -0.5223 -0.4797 -0.4793 -0.4309 -0.4250 + -0.4144 + -- Virtual -- + 0.5977 0.6134 0.6358 0.6815 0.6918 0.7128 0.7432 0.7512 + 0.7750 0.7885 0.7913 0.8230 0.8485 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176591 + 2 C -0.096950 + 3 C -0.096950 + 4 C -0.176591 + 5 H 0.056983 + 6 H 0.056176 + 7 H 0.056013 + 8 H 0.052053 + 9 H 0.052315 + 10 H 0.052315 + 11 H 0.052053 + 12 H 0.056013 + 13 H 0.056983 + 14 H 0.056176 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0199 + Tot 0.0199 + Quadrupole Moments (Debye-Ang) + XX -26.9705 XY -0.2612 YY -26.9374 + XZ 0.0000 YZ 0.0000 ZZ -26.6087 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4573 XYZ 0.4580 + YYZ -0.4141 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2348 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.1558 XXXY -68.5440 XXYY -78.5900 + XYYY -68.6920 YYYY -149.3210 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -64.0341 XYZZ -22.8323 YYZZ -37.7478 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.4423 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001949 0.0002398 -0.0002398 -0.0001949 0.0001707 0.0000199 + 2 -0.0003369 0.0001693 -0.0001693 0.0003369 0.0001315 -0.0001640 + 3 -0.0004201 0.0001634 0.0001634 -0.0004201 -0.0001623 0.0002356 + 7 8 9 10 11 12 + 1 -0.0000321 -0.0001943 0.0003665 -0.0003665 0.0001943 0.0000321 + 2 0.0000116 -0.0000575 0.0002906 -0.0002906 0.0000575 -0.0000116 + 3 0.0000830 0.0000769 0.0000234 0.0000234 0.0000769 0.0000831 + 13 14 + 1 -0.0001707 -0.0000199 + 2 -0.0001315 0.0001640 + 3 -0.0001623 0.0002356 + Max gradient component = 4.201E-04 + RMS gradient = 2.036E-04 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5260149512 1.0461264473 -0.3051147802 + 2 C 0.7731145907 -0.0971671874 0.4040413077 + 3 C -0.7731085286 0.0971914154 0.4040396450 + 4 C -1.5260091309 -1.0461162760 -0.3050935236 + 5 H 2.5963236418 0.8601746619 -0.3025818971 + 6 H 1.3446300734 1.9927974126 0.1952526725 + 7 H 1.1994616684 1.1392461525 -1.3366378091 + 8 H 1.1300927895 -0.1719406611 1.4289307819 + 9 H 1.0254391791 -1.0358600332 -0.0841395008 + 10 H -1.0254332834 1.0358745842 -0.0841596842 + 11 H -1.1300863779 0.1719852046 1.4289277585 + 12 H -1.1994561997 -1.1392564282 -1.3366148178 + 13 H -2.5963178206 -0.8601644405 -0.3025639615 + 14 H -1.3446240825 -1.9927773228 0.1952926322 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461220614 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017569 0.044826 0.078051 0.083411 0.083734 0.104923 + 0.135260 0.160043 0.170908 0.195158 0.240038 0.282098 + 0.287457 0.350989 0.351987 0.352732 0.354321 0.358356 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001300 + Step Taken. Stepsize is 0.010336 + + Maximum Tolerance Cnvgd? + Gradient 0.001086 0.000300 NO + Displacement 0.007212 0.001200 NO + Energy change -0.000089 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015530 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5241529906 1.0460946105 -0.3050350138 + 2 C 0.7723876804 -0.0976608810 0.4045634189 + 3 C -0.7723816181 0.0976851194 0.4045617461 + 4 C -1.5241471702 -1.0460844376 -0.3050137584 + 5 H 2.5940499924 0.8589260689 -0.3019344270 + 6 H 1.3432503663 1.9937897365 0.1936475563 + 7 H 1.1978348487 1.1384955436 -1.3368041823 + 8 H 1.1307323697 -0.1723838494 1.4289746671 + 9 H 1.0221814718 -1.0372567858 -0.0836612091 + 10 H -1.0221755759 1.0372713464 -0.0836814213 + 11 H -1.1307259581 0.1724283938 1.4289716352 + 12 H -1.1978293801 -1.1385058226 -1.3367812064 + 13 H -2.5940441709 -0.8589158346 -0.3019165170 + 14 H -1.3432443759 -1.9937696785 0.1936875352 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.50058939 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541706 + C ( 3) 2.584005 1.557072 + C ( 4) 3.697208 2.584005 1.541706 + H ( 5) 1.086150 2.175466 3.522994 4.537469 + H ( 6) 1.086065 2.178195 2.848789 4.208499 1.760118 + H ( 7) 1.086080 2.177487 2.827967 3.639528 1.760265 1.759249 + H ( 8) 2.155518 1.087848 2.178119 3.289142 2.490170 2.502700 + H ( 9) 2.154376 1.087934 2.178741 2.555947 2.472635 3.060593 + H ( 10) 2.555947 2.178741 1.087934 2.154376 3.627193 2.566530 + H ( 11) 3.289142 2.178119 1.087848 2.155518 4.164285 3.311184 + H ( 12) 3.639528 2.827967 2.177487 1.086080 4.408967 4.313997 + H ( 13) 4.537469 3.522994 2.175466 1.086150 5.465099 4.887310 + H ( 14) 4.208499 2.848789 2.178195 1.086065 4.887310 4.808106 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061444 + H ( 9) 2.516966 1.745811 + H ( 10) 2.551276 2.895929 2.912570 + H ( 11) 3.742325 2.287595 2.895929 1.745811 + H ( 12) 3.305139 3.742325 2.551276 2.516966 3.061444 + H ( 13) 4.408967 4.164285 3.627193 2.472635 2.490170 1.760265 + H ( 14) 4.313997 3.311184 2.566530 3.060593 2.502700 1.759249 + H ( 13) + H ( 14) 1.760118 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000100 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3306312192 1.82e-01 + 2 -155.4366053263 1.09e-02 + 3 -155.4597188056 2.83e-03 + 4 -155.4612064467 3.34e-04 + 5 -155.4612262112 1.83e-05 + 6 -155.4612262788 3.27e-06 + 7 -155.4612262806 3.69e-07 + 8 -155.4612262807 5.37e-08 + 9 -155.4612262807 6.64e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.19s wall 0.00s + SCF energy in the final basis set = -155.4612262807 + Total energy in the final basis set = -155.4612262807 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0250 -0.9419 -0.8294 -0.7569 + -0.5998 -0.5692 -0.5521 -0.5222 -0.4797 -0.4795 -0.4312 -0.4249 + -0.4143 + -- Virtual -- + 0.5986 0.6129 0.6363 0.6809 0.6913 0.7132 0.7432 0.7515 + 0.7752 0.7887 0.7913 0.8231 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176588 + 2 C -0.096927 + 3 C -0.096927 + 4 C -0.176588 + 5 H 0.056954 + 6 H 0.056221 + 7 H 0.055965 + 8 H 0.052052 + 9 H 0.052324 + 10 H 0.052324 + 11 H 0.052052 + 12 H 0.055965 + 13 H 0.056954 + 14 H 0.056221 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0198 + Tot 0.0198 + Quadrupole Moments (Debye-Ang) + XX -26.9820 XY -0.2610 YY -26.9275 + XZ 0.0000 YZ 0.0000 ZZ -26.6114 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4497 XYZ 0.4584 + YYZ -0.4223 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2504 + Hexadecapole Moments (Debye-Ang^3) + XXXX -297.6467 XXXY -68.4731 XXYY -78.4993 + XYYY -68.5610 YYYY -149.2738 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -63.9357 XYZZ -22.8026 YYZZ -37.7619 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.4643 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000899 -0.0001929 0.0001929 0.0000899 -0.0000718 0.0000866 + 2 0.0000456 0.0001082 -0.0001082 -0.0000456 -0.0000961 0.0000345 + 3 -0.0000927 0.0000421 0.0000421 -0.0000927 -0.0000386 0.0000204 + 7 8 9 10 11 12 + 1 -0.0000701 -0.0001368 0.0000121 -0.0000121 0.0001368 0.0000701 + 2 0.0000958 -0.0000168 -0.0000771 0.0000771 0.0000168 -0.0000958 + 3 0.0000096 0.0000534 0.0000057 0.0000057 0.0000534 0.0000096 + 13 14 + 1 0.0000718 -0.0000866 + 2 0.0000961 -0.0000345 + 3 -0.0000386 0.0000204 + Max gradient component = 1.929E-04 + RMS gradient = 8.065E-05 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5241529906 1.0460946105 -0.3050350138 + 2 C 0.7723876804 -0.0976608810 0.4045634189 + 3 C -0.7723816181 0.0976851194 0.4045617461 + 4 C -1.5241471702 -1.0460844376 -0.3050137584 + 5 H 2.5940499924 0.8589260689 -0.3019344270 + 6 H 1.3432503663 1.9937897365 0.1936475563 + 7 H 1.1978348487 1.1384955436 -1.3368041823 + 8 H 1.1307323697 -0.1723838494 1.4289746671 + 9 H 1.0221814718 -1.0372567858 -0.0836612091 + 10 H -1.0221755759 1.0372713464 -0.0836814213 + 11 H -1.1307259581 0.1724283938 1.4289716352 + 12 H -1.1978293801 -1.1385058226 -1.3367812064 + 13 H -2.5940441709 -0.8589158346 -0.3019165170 + 14 H -1.3432443759 -1.9937696785 0.1936875352 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461226281 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017567 0.034306 0.078494 0.083540 0.083719 0.107519 + 0.133896 0.160054 0.176462 0.197631 0.242565 0.286478 + 0.336855 0.351069 0.352146 0.352741 0.357889 0.407016 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000273 + Step Taken. Stepsize is 0.007433 + + Maximum Tolerance Cnvgd? + Gradient 0.000513 0.000300 NO + Displacement 0.006127 0.001200 NO + Energy change -0.000006 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009655 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5247099734 1.0459458106 -0.3050794633 + 2 C 0.7726533502 -0.0976207412 0.4043991589 + 3 C -0.7726472879 0.0976449763 0.4043974871 + 4 C -1.5247041530 -1.0459356386 -0.3050582107 + 5 H 2.5947719278 0.8596035704 -0.3004465847 + 6 H 1.3423995355 1.9938562994 0.1926180155 + 7 H 1.1997622620 1.1372553835 -1.3373818950 + 8 H 1.1313757135 -0.1713785886 1.4287513377 + 9 H 1.0226530000 -1.0374793322 -0.0831097614 + 10 H -1.0226471040 1.0374939037 -0.0831299779 + 11 H -1.1313693020 0.1714231285 1.4287483260 + 12 H -1.1997567936 -1.1372656739 -1.3373589430 + 13 H -2.5947661059 -0.8595933066 -0.3004286610 + 14 H -1.3423935454 -1.9938362619 0.1926579954 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.48780938 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541653 + C ( 3) 2.584663 1.557589 + C ( 4) 3.697958 2.584663 1.541653 + H ( 5) 1.086176 2.175592 3.523762 4.538853 + H ( 6) 1.086036 2.178012 2.848489 4.208123 1.760136 + H ( 7) 1.086083 2.177416 2.829308 3.640705 1.760221 1.759264 + H ( 8) 2.154706 1.087851 2.178756 3.290244 2.488891 2.502159 + H ( 9) 2.154528 1.087887 2.179283 2.557022 2.473402 3.060598 + H ( 10) 2.557022 2.179283 1.087887 2.154528 3.628304 2.565952 + H ( 11) 3.290244 2.178756 1.087851 2.154706 4.165073 3.311920 + H ( 12) 3.640705 2.829308 2.177416 1.086083 4.411476 4.313619 + H ( 13) 4.538853 3.523762 2.175592 1.086176 5.466895 4.887386 + H ( 14) 4.208123 2.848489 2.178012 1.086036 4.887386 4.807266 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060832 + H ( 9) 2.516751 1.745759 + H ( 10) 2.553861 2.896027 2.913549 + H ( 11) 3.744126 2.288565 2.896027 1.745759 + H ( 12) 3.306227 3.744126 2.553861 2.516751 3.060832 + H ( 13) 4.411476 4.165073 3.628304 2.473402 2.488891 1.760221 + H ( 14) 4.313619 3.311920 2.565952 3.060598 2.502159 1.759264 + H ( 13) + H ( 14) 1.760136 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000100 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3301322034 1.82e-01 + 2 -155.4366047674 1.09e-02 + 3 -155.4597205520 2.83e-03 + 4 -155.4612085013 3.34e-04 + 5 -155.4612282716 1.83e-05 + 6 -155.4612283392 3.28e-06 + 7 -155.4612283411 3.69e-07 + 8 -155.4612283411 5.36e-08 + 9 -155.4612283411 6.63e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.27s wall 0.00s + SCF energy in the final basis set = -155.4612283411 + Total energy in the final basis set = -155.4612283411 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0249 -0.9420 -0.8293 -0.7569 + -0.5998 -0.5693 -0.5521 -0.5222 -0.4797 -0.4795 -0.4312 -0.4248 + -0.4143 + -- Virtual -- + 0.5985 0.6129 0.6362 0.6811 0.6912 0.7131 0.7433 0.7514 + 0.7751 0.7888 0.7913 0.8231 0.8485 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176600 + 2 C -0.096924 + 3 C -0.096924 + 4 C -0.176600 + 5 H 0.056962 + 6 H 0.056233 + 7 H 0.055946 + 8 H 0.052043 + 9 H 0.052341 + 10 H 0.052341 + 11 H 0.052043 + 12 H 0.055946 + 13 H 0.056962 + 14 H 0.056233 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0201 + Tot 0.0201 + Quadrupole Moments (Debye-Ang) + XX -26.9783 XY -0.2609 YY -26.9277 + XZ 0.0000 YZ 0.0000 ZZ -26.6135 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4428 XYZ 0.4587 + YYZ -0.4200 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2501 + Hexadecapole Moments (Debye-Ang^3) + XXXX -297.8188 XXXY -68.4815 XXYY -78.5279 + XYYY -68.5884 YYYY -149.2396 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -63.9655 XYZZ -22.8071 YYZZ -37.7631 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.4554 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000194 0.0000443 -0.0000443 0.0000194 -0.0000387 0.0000770 + 2 0.0000403 0.0000092 -0.0000092 -0.0000403 -0.0000707 0.0000086 + 3 0.0000683 -0.0000965 -0.0000965 0.0000683 -0.0000604 0.0000157 + 7 8 9 10 11 12 + 1 -0.0000725 -0.0000212 0.0000279 -0.0000279 0.0000212 0.0000725 + 2 0.0000619 0.0000578 -0.0000475 0.0000475 -0.0000578 -0.0000619 + 3 0.0000126 0.0000073 0.0000530 0.0000530 0.0000073 0.0000126 + 13 14 + 1 0.0000387 -0.0000770 + 2 0.0000707 -0.0000086 + 3 -0.0000604 0.0000157 + Max gradient component = 9.653E-05 + RMS gradient = 5.041E-05 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5247099734 1.0459458106 -0.3050794633 + 2 C 0.7726533502 -0.0976207412 0.4043991589 + 3 C -0.7726472879 0.0976449763 0.4043974871 + 4 C -1.5247041530 -1.0459356386 -0.3050582107 + 5 H 2.5947719278 0.8596035704 -0.3004465847 + 6 H 1.3423995355 1.9938562994 0.1926180155 + 7 H 1.1997622620 1.1372553835 -1.3373818950 + 8 H 1.1313757135 -0.1713785886 1.4287513377 + 9 H 1.0226530000 -1.0374793322 -0.0831097614 + 10 H -1.0226471040 1.0374939037 -0.0831299779 + 11 H -1.1313693020 0.1714231285 1.4287483260 + 12 H -1.1997567936 -1.1372656739 -1.3373589430 + 13 H -2.5947661059 -0.8595933066 -0.3004286610 + 14 H -1.3423935454 -1.9938362619 0.1926579954 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461228341 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011386 0.020144 0.078435 0.083507 0.083839 0.112639 + 0.138067 0.160054 0.173633 0.198688 0.241122 0.286877 + 0.348047 0.351855 0.352147 0.352750 0.357824 0.478687 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000428 + Step Taken. Stepsize is 0.018490 + + Maximum Tolerance Cnvgd? + Gradient 0.000171 0.000300 YES + Displacement 0.012957 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.022082 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5254760628 1.0455001714 -0.3051341839 + 2 C 0.7727789268 -0.0976957118 0.4042047003 + 3 C -0.7727728646 0.0977199431 0.4042030270 + 4 C -1.5254702425 -1.0454900005 -0.3051129399 + 5 H 2.5959705060 0.8614302884 -0.2965365899 + 6 H 1.3395239272 1.9940108480 0.1900232672 + 7 H 1.2039911749 1.1338817004 -1.3387472124 + 8 H 1.1316656675 -0.1705370175 1.4285658653 + 9 H 1.0227552184 -1.0378461027 -0.0826250252 + 10 H -1.0227493222 1.0378606838 -0.0826452489 + 11 H -1.1316592561 0.1705815538 1.4285628703 + 12 H -1.2039857070 -1.1338920179 -1.3387243258 + 13 H -2.5959646827 -0.8614199471 -0.2965186295 + 14 H -1.3395179381 -1.9939908618 0.1900632492 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.47838799 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541626 + C ( 3) 2.585226 1.557857 + C ( 4) 3.698718 2.585226 1.541626 + H ( 5) 1.086238 2.176003 3.524588 4.541221 + H ( 6) 1.086016 2.177685 2.846681 4.206176 1.760153 + H ( 7) 1.086057 2.177294 2.831802 3.642529 1.760125 1.759355 + H ( 8) 2.153961 1.087852 2.179029 3.291133 2.486991 2.502491 + H ( 9) 2.154662 1.087830 2.179549 2.557931 2.475483 3.060529 + H ( 10) 2.557931 2.179549 1.087830 2.154662 3.629326 2.562988 + H ( 11) 3.291133 2.179029 1.087852 2.153961 4.165149 3.311438 + H ( 12) 3.642529 2.831802 2.177294 1.086057 4.416688 4.311645 + H ( 13) 4.541221 3.524588 2.176003 1.086238 5.470320 4.886541 + H ( 14) 4.206176 2.846681 2.177685 1.086016 4.886541 4.804313 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060190 + H ( 9) 2.515371 1.745790 + H ( 10) 2.558395 2.895771 2.914215 + H ( 11) 3.747161 2.288887 2.895771 1.745790 + H ( 12) 3.307741 3.747161 2.558395 2.515371 3.060190 + H ( 13) 4.416688 4.165149 3.629326 2.475483 2.486991 1.760125 + H ( 14) 4.311645 3.311438 2.562988 3.060529 2.502491 1.759355 + H ( 13) + H ( 14) 1.760153 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000099 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3298920013 1.82e-01 + 2 -155.4366056664 1.09e-02 + 3 -155.4597235885 2.83e-03 + 4 -155.4612117239 3.34e-04 + 5 -155.4612315065 1.83e-05 + 6 -155.4612315742 3.28e-06 + 7 -155.4612315761 3.68e-07 + 8 -155.4612315761 5.34e-08 + 9 -155.4612315761 6.60e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.19s wall 0.00s + SCF energy in the final basis set = -155.4612315761 + Total energy in the final basis set = -155.4612315761 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0370 -11.0318 -11.0318 -1.0249 -0.9420 -0.8293 -0.7569 + -0.5997 -0.5694 -0.5520 -0.5222 -0.4796 -0.4795 -0.4312 -0.4247 + -0.4144 + -- Virtual -- + 0.5983 0.6130 0.6362 0.6812 0.6912 0.7130 0.7433 0.7514 + 0.7751 0.7888 0.7913 0.8231 0.8484 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176603 + 2 C -0.096932 + 3 C -0.096932 + 4 C -0.176603 + 5 H 0.056967 + 6 H 0.056238 + 7 H 0.055931 + 8 H 0.052037 + 9 H 0.052363 + 10 H 0.052363 + 11 H 0.052037 + 12 H 0.055931 + 13 H 0.056967 + 14 H 0.056238 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0203 + Tot 0.0203 + Quadrupole Moments (Debye-Ang) + XX -26.9752 XY -0.2601 YY -26.9283 + XZ 0.0000 YZ 0.0000 ZZ -26.6150 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4328 XYZ 0.4568 + YYZ -0.4178 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2520 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.0095 XXXY -68.4602 XXYY -78.5563 + XYYY -68.6154 YYYY -149.1486 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -64.0014 XYZZ -22.8089 YYZZ -37.7647 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.4359 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000483 0.0000987 -0.0000987 -0.0000483 0.0000362 0.0000506 + 2 0.0000233 -0.0000459 0.0000459 -0.0000233 -0.0000106 -0.0000247 + 3 0.0001791 -0.0002076 -0.0002076 0.0001791 -0.0000941 0.0000351 + 7 8 9 10 11 12 + 1 -0.0000488 0.0000690 0.0000132 -0.0000132 -0.0000690 0.0000488 + 2 -0.0000002 0.0001387 -0.0000039 0.0000039 -0.0001387 0.0000002 + 3 0.0000344 -0.0000270 0.0000800 0.0000800 -0.0000270 0.0000344 + 13 14 + 1 -0.0000362 -0.0000506 + 2 0.0000106 0.0000247 + 3 -0.0000941 0.0000351 + Max gradient component = 2.076E-04 + RMS gradient = 8.149E-05 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5254760628 1.0455001714 -0.3051341839 + 2 C 0.7727789268 -0.0976957118 0.4042047003 + 3 C -0.7727728646 0.0977199431 0.4042030270 + 4 C -1.5254702425 -1.0454900005 -0.3051129399 + 5 H 2.5959705060 0.8614302884 -0.2965365899 + 6 H 1.3395239272 1.9940108480 0.1900232672 + 7 H 1.2039911749 1.1338817004 -1.3387472124 + 8 H 1.1316656675 -0.1705370175 1.4285658653 + 9 H 1.0227552184 -1.0378461027 -0.0826250252 + 10 H -1.0227493222 1.0378606838 -0.0826452489 + 11 H -1.1316592561 0.1705815538 1.4285628703 + 12 H -1.2039857070 -1.1338920179 -1.3387243258 + 13 H -2.5959646827 -0.8614199471 -0.2965186295 + 14 H -1.3395179381 -1.9939908618 0.1900632492 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461231576 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004404 0.020326 0.078439 0.083384 0.083849 0.112979 + 0.136014 0.160137 0.179636 0.194706 0.251127 0.286675 + 0.347764 0.351895 0.352210 0.352767 0.358000 0.573601 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000557 + Step Taken. Stepsize is 0.033514 + + Maximum Tolerance Cnvgd? + Gradient 0.000235 0.000300 YES + Displacement 0.020204 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.037083 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5261435921 1.0447395948 -0.3051374971 + 2 C 0.7728581339 -0.0980542212 0.4041683776 + 3 C -0.7728520717 0.0980784518 0.4041666972 + 4 C -1.5261377718 -1.0447294239 -0.3051162679 + 5 H 2.5971679337 0.8642181310 -0.2895053811 + 6 H 1.3341901924 1.9945067771 0.1852844386 + 7 H 1.2104981797 1.1280551251 -1.3409720388 + 8 H 1.1317812726 -0.1708463367 1.4285076782 + 9 H 1.0225639684 -1.0382919807 -0.0825947129 + 10 H -1.0225580722 1.0383065623 -0.0826149456 + 11 H -1.1317748612 0.1708908718 1.4285046771 + 12 H -1.2104927125 -1.1280654867 -1.3409492656 + 13 H -2.5971621080 -0.8642076504 -0.2894873650 + 14 H -1.3341842049 -1.9944868849 0.1853244286 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.47340731 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541600 + C ( 3) 2.585471 1.558104 + C ( 4) 3.698960 2.585471 1.541600 + H ( 5) 1.086244 2.176065 3.524938 4.543784 + H ( 6) 1.086010 2.177571 2.843234 4.202252 1.760139 + H ( 7) 1.086060 2.177243 2.835496 3.644608 1.760126 1.759402 + H ( 8) 2.153763 1.087840 2.179271 3.291452 2.484006 2.505060 + H ( 9) 2.154562 1.087814 2.179861 2.558405 2.478252 3.060513 + H ( 10) 2.558405 2.179861 1.087814 2.154562 3.629811 2.557411 + H ( 11) 3.291452 2.179271 1.087840 2.153763 4.163805 3.309404 + H ( 12) 3.644608 2.835496 2.177243 1.086060 4.424139 4.307581 + H ( 13) 4.543784 3.524938 2.176065 1.086244 5.474351 4.883972 + H ( 14) 4.202252 2.843234 2.177571 1.086010 4.883972 4.799197 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059961 + H ( 9) 2.512348 1.745801 + H ( 10) 2.564772 2.895983 2.914582 + H ( 11) 3.751321 2.289207 2.895983 1.745801 + H ( 12) 3.309271 3.751321 2.564772 2.512348 3.059961 + H ( 13) 4.424139 4.163805 3.629811 2.478252 2.484006 1.760126 + H ( 14) 4.307581 3.309404 2.557411 3.060513 2.505060 1.759402 + H ( 13) + H ( 14) 1.760139 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000099 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3296692105 1.82e-01 + 2 -155.4366092590 1.09e-02 + 3 -155.4597272936 2.83e-03 + 4 -155.4612155298 3.34e-04 + 5 -155.4612353078 1.83e-05 + 6 -155.4612353756 3.28e-06 + 7 -155.4612353775 3.68e-07 + 8 -155.4612353775 5.34e-08 + 9 -155.4612353775 6.60e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4612353775 + Total energy in the final basis set = -155.4612353775 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0370 -11.0318 -11.0318 -1.0249 -0.9421 -0.8293 -0.7569 + -0.5997 -0.5694 -0.5520 -0.5222 -0.4795 -0.4795 -0.4313 -0.4247 + -0.4144 + -- Virtual -- + 0.5983 0.6131 0.6361 0.6813 0.6911 0.7129 0.7434 0.7513 + 0.7751 0.7889 0.7913 0.8229 0.8484 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176606 + 2 C -0.096930 + 3 C -0.096930 + 4 C -0.176606 + 5 H 0.056967 + 6 H 0.056237 + 7 H 0.055923 + 8 H 0.052037 + 9 H 0.052373 + 10 H 0.052373 + 11 H 0.052037 + 12 H 0.055923 + 13 H 0.056967 + 14 H 0.056237 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0203 + Tot 0.0203 + Quadrupole Moments (Debye-Ang) + XX -26.9742 XY -0.2605 YY -26.9288 + XZ 0.0000 YZ 0.0000 ZZ -26.6154 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4175 XYZ 0.4512 + YYZ -0.4198 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2631 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.1741 XXXY -68.3962 XXYY -78.5760 + XYYY -68.6105 YYYY -148.9909 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -64.0322 XYZZ -22.8025 YYZZ -37.7684 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.4096 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000748 0.0002191 -0.0002191 -0.0000748 0.0000479 0.0000168 + 2 0.0000009 -0.0001161 0.0001161 -0.0000009 0.0000203 -0.0000316 + 3 0.0002041 -0.0001963 -0.0001963 0.0002041 -0.0000704 0.0000271 + 7 8 9 10 11 12 + 1 -0.0000253 0.0001185 0.0000190 -0.0000190 -0.0001185 0.0000253 + 2 -0.0000377 0.0001454 0.0000214 -0.0000214 -0.0001454 0.0000377 + 3 0.0000235 -0.0000571 0.0000690 0.0000690 -0.0000571 0.0000235 + 13 14 + 1 -0.0000479 -0.0000168 + 2 -0.0000203 0.0000316 + 3 -0.0000704 0.0000271 + Max gradient component = 2.191E-04 + RMS gradient = 9.847E-05 + Gradient time: CPU 1.59 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5261435921 1.0447395948 -0.3051374971 + 2 C 0.7728581339 -0.0980542212 0.4041683776 + 3 C -0.7728520717 0.0980784518 0.4041666972 + 4 C -1.5261377718 -1.0447294239 -0.3051162679 + 5 H 2.5971679337 0.8642181310 -0.2895053811 + 6 H 1.3341901924 1.9945067771 0.1852844386 + 7 H 1.2104981797 1.1280551251 -1.3409720388 + 8 H 1.1317812726 -0.1708463367 1.4285076782 + 9 H 1.0225639684 -1.0382919807 -0.0825947129 + 10 H -1.0225580722 1.0383065623 -0.0826149456 + 11 H -1.1317748612 0.1708908718 1.4285046771 + 12 H -1.2104927125 -1.1280654867 -1.3409492656 + 13 H -2.5971621080 -0.8642076504 -0.2894873650 + 14 H -1.3341842049 -1.9944868849 0.1853244286 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461235377 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003025 0.019939 0.078396 0.083281 0.083802 0.113243 + 0.133105 0.160161 0.179506 0.192955 0.250720 0.286454 + 0.347921 0.351959 0.352419 0.352771 0.357939 0.559935 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000271 + Step Taken. Stepsize is 0.023312 + + Maximum Tolerance Cnvgd? + Gradient 0.000414 0.000300 NO + Displacement 0.015947 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.024200 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5263114201 1.0443104689 -0.3050941720 + 2 C 0.7726839370 -0.0983083833 0.4042589630 + 3 C -0.7726778748 0.0983326156 0.4042572775 + 4 C -1.5263055998 -1.0443002973 -0.3050729513 + 5 H 2.5976261505 0.8660198529 -0.2848259809 + 6 H 1.3305715562 1.9949428485 0.1821579019 + 7 H 1.2144803411 1.1244079369 -1.3423328980 + 8 H 1.1312730325 -0.1720150261 1.4286622967 + 9 H 1.0219558300 -1.0383807750 -0.0830752128 + 10 H -1.0219499340 1.0383953472 -0.0830954474 + 11 H -1.1312666210 0.1720595643 1.4286592723 + 12 H -1.2144748744 -1.1244183254 -1.3423101957 + 13 H -2.5976203232 -0.8660092795 -0.2848079290 + 14 H -1.3305655697 -1.9949230183 0.1821978993 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.47794775 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541660 + C ( 3) 2.585228 1.557822 + C ( 4) 3.698752 2.585228 1.541660 + H ( 5) 1.086238 2.176047 3.524646 4.544947 + H ( 6) 1.086016 2.177675 2.840795 4.199540 1.760105 + H ( 7) 1.086056 2.177338 2.837641 3.645698 1.760164 1.759369 + H ( 8) 2.154394 1.087852 2.178881 3.290812 2.482690 2.507828 + H ( 9) 2.154361 1.087827 2.179523 2.557920 2.479956 3.060497 + H ( 10) 2.557920 2.179523 1.087827 2.154361 3.629289 2.553370 + H ( 11) 3.290812 2.178881 1.087852 2.154394 4.162001 3.307161 + H ( 12) 3.645698 2.837641 2.177338 1.086056 4.428570 4.304844 + H ( 13) 4.544947 3.524646 2.176047 1.086238 5.476359 4.881987 + H ( 14) 4.199540 2.840795 2.177675 1.086016 4.881987 4.795902 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060400 + H ( 9) 2.510070 1.745821 + H ( 10) 2.568014 2.896010 2.913855 + H ( 11) 3.753384 2.288553 2.896010 1.745821 + H ( 12) 3.310142 3.753384 2.568014 2.510070 3.060400 + H ( 13) 4.428570 4.162001 3.629289 2.479956 2.482690 1.760164 + H ( 14) 4.304844 3.307161 2.553370 3.060497 2.507828 1.759369 + H ( 13) + H ( 14) 1.760105 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000099 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3298524332 1.82e-01 + 2 -155.4366119947 1.09e-02 + 3 -155.4597290968 2.83e-03 + 4 -155.4612172123 3.34e-04 + 5 -155.4612369883 1.83e-05 + 6 -155.4612370560 3.28e-06 + 7 -155.4612370579 3.69e-07 + 8 -155.4612370579 5.34e-08 + 9 -155.4612370579 6.60e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 1.00s + SCF energy in the final basis set = -155.4612370579 + Total energy in the final basis set = -155.4612370579 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0370 -11.0318 -11.0318 -1.0249 -0.9420 -0.8293 -0.7569 + -0.5997 -0.5694 -0.5520 -0.5223 -0.4796 -0.4795 -0.4313 -0.4247 + -0.4144 + -- Virtual -- + 0.5983 0.6132 0.6360 0.6812 0.6911 0.7128 0.7436 0.7514 + 0.7751 0.7889 0.7914 0.8227 0.8485 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176602 + 2 C -0.096931 + 3 C -0.096931 + 4 C -0.176602 + 5 H 0.056963 + 6 H 0.056228 + 7 H 0.055936 + 8 H 0.052041 + 9 H 0.052364 + 10 H 0.052364 + 11 H 0.052041 + 12 H 0.055936 + 13 H 0.056963 + 14 H 0.056228 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0199 + Tot 0.0199 + Quadrupole Moments (Debye-Ang) + XX -26.9764 XY -0.2605 YY -26.9290 + XZ 0.0000 YZ 0.0000 ZZ -26.6138 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4110 XYZ 0.4457 + YYZ -0.4239 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2724 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.1856 XXXY -68.3465 XXYY -78.5737 + XYYY -68.5945 YYYY -148.9019 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -64.0356 XYZZ -22.7973 YYZZ -37.7721 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.3934 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000428 0.0000815 -0.0000815 -0.0000428 0.0000411 -0.0000010 + 2 -0.0000018 -0.0000523 0.0000523 0.0000018 0.0000261 -0.0000235 + 3 0.0000740 -0.0000752 -0.0000752 0.0000740 -0.0000338 0.0000107 + 7 8 9 10 11 12 + 1 0.0000018 0.0000599 -0.0000062 0.0000062 -0.0000599 -0.0000018 + 2 -0.0000275 0.0000726 0.0000256 -0.0000256 -0.0000726 0.0000275 + 3 0.0000152 -0.0000197 0.0000288 0.0000288 -0.0000197 0.0000152 + 13 14 + 1 -0.0000411 0.0000010 + 2 -0.0000261 0.0000235 + 3 -0.0000338 0.0000107 + Max gradient component = 8.155E-05 + RMS gradient = 4.270E-05 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5263114201 1.0443104689 -0.3050941720 + 2 C 0.7726839370 -0.0983083833 0.4042589630 + 3 C -0.7726778748 0.0983326156 0.4042572775 + 4 C -1.5263055998 -1.0443002973 -0.3050729513 + 5 H 2.5976261505 0.8660198529 -0.2848259809 + 6 H 1.3305715562 1.9949428485 0.1821579019 + 7 H 1.2144803411 1.1244079369 -1.3423328980 + 8 H 1.1312730325 -0.1720150261 1.4286622967 + 9 H 1.0219558300 -1.0383807750 -0.0830752128 + 10 H -1.0219499340 1.0383953472 -0.0830954474 + 11 H -1.1312666210 0.1720595643 1.4286592723 + 12 H -1.2144748744 -1.1244183254 -1.3423101957 + 13 H -2.5976203232 -0.8660092795 -0.2848079290 + 14 H -1.3305655697 -1.9949230183 0.1821978993 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461237058 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003109 0.018653 0.078184 0.083163 0.083755 0.112100 + 0.129835 0.160228 0.178184 0.192438 0.250112 0.287021 + 0.347612 0.352050 0.352725 0.352932 0.357919 0.464471 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000047 + Step Taken. Stepsize is 0.005105 + + Maximum Tolerance Cnvgd? + Gradient 0.000215 0.000300 YES + Displacement 0.004047 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004495 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5260945611 1.0442356448 -0.3050499839 + 2 C 0.7725842672 -0.0984060384 0.4043566284 + 3 C -0.7725782050 0.0984302727 0.4043549409 + 4 C -1.5260887407 -1.0442254722 -0.3050287647 + 5 H 2.5973939636 0.8661435199 -0.2840369205 + 6 H 1.3298760747 1.9950674009 0.1816640001 + 7 H 1.2147599867 1.1238475696 -1.3424883427 + 8 H 1.1310299003 -0.1728130540 1.4287497725 + 9 H 1.0217338534 -1.0383146046 -0.0834442437 + 10 H -1.0217279575 1.0383291695 -0.0834644771 + 11 H -1.1310234888 0.1728575939 1.4287467322 + 12 H -1.2147545201 -1.1238579612 -1.3424656514 + 13 H -2.5973881360 -0.8661329309 -0.2840188662 + 14 H -1.3298700883 -1.9950475805 0.1817039997 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.48435448 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541644 + C ( 3) 2.584898 1.557649 + C ( 4) 3.698309 2.584898 1.541644 + H ( 5) 1.086205 2.175815 3.524199 4.544564 + H ( 6) 1.086036 2.177796 2.840271 4.198893 1.760099 + H ( 7) 1.086069 2.177359 2.837685 3.645424 1.760229 1.759351 + H ( 8) 2.154842 1.087842 2.178688 3.290232 2.482598 2.508878 + H ( 9) 2.154183 1.087866 2.179379 2.557447 2.479900 3.060497 + H ( 10) 2.557447 2.179379 1.087866 2.154183 3.628763 2.552584 + H ( 11) 3.290232 2.178688 1.087842 2.154842 4.161174 3.306311 + H ( 12) 3.645424 2.837685 2.177359 1.086069 4.428640 4.304162 + H ( 13) 4.544564 3.524199 2.175815 1.086205 5.475997 4.881263 + H ( 14) 4.198893 2.840271 2.177796 1.086036 4.881263 4.795338 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060735 + H ( 9) 2.509461 1.745786 + H ( 10) 2.567943 2.896209 2.913449 + H ( 11) 3.753242 2.288312 2.896209 1.745786 + H ( 12) 3.309792 3.753242 2.567943 2.509461 3.060735 + H ( 13) 4.428640 4.161174 3.628763 2.479900 2.482598 1.760229 + H ( 14) 4.304162 3.306311 2.552584 3.060497 2.508878 1.759351 + H ( 13) + H ( 14) 1.760099 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000099 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3300903590 1.82e-01 + 2 -155.4366137657 1.09e-02 + 3 -155.4597295179 2.83e-03 + 4 -155.4612174819 3.34e-04 + 5 -155.4612372528 1.83e-05 + 6 -155.4612373205 3.28e-06 + 7 -155.4612373223 3.69e-07 + 8 -155.4612373224 5.36e-08 + 9 -155.4612373224 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4612373224 + Total energy in the final basis set = -155.4612373224 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0249 -0.9420 -0.8293 -0.7569 + -0.5997 -0.5693 -0.5520 -0.5223 -0.4796 -0.4795 -0.4313 -0.4247 + -0.4144 + -- Virtual -- + 0.5984 0.6132 0.6360 0.6811 0.6911 0.7129 0.7436 0.7515 + 0.7751 0.7889 0.7914 0.8227 0.8486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176597 + 2 C -0.096929 + 3 C -0.096929 + 4 C -0.176597 + 5 H 0.056962 + 6 H 0.056221 + 7 H 0.055946 + 8 H 0.052047 + 9 H 0.052350 + 10 H 0.052350 + 11 H 0.052047 + 12 H 0.055946 + 13 H 0.056962 + 14 H 0.056221 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0197 + Tot 0.0197 + Quadrupole Moments (Debye-Ang) + XX -26.9781 XY -0.2612 YY -26.9290 + XZ 0.0000 YZ 0.0000 ZZ -26.6128 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4107 XYZ 0.4442 + YYZ -0.4260 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2762 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.1210 XXXY -68.3285 XXYY -78.5619 + XYYY -68.5736 YYYY -148.8862 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -64.0240 XYZZ -22.7929 YYZZ -37.7720 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.3916 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000031 0.0000369 -0.0000369 -0.0000031 0.0000028 -0.0000036 + 2 -0.0000223 0.0000102 -0.0000102 0.0000223 0.0000026 -0.0000011 + 3 -0.0000046 0.0000115 0.0000115 -0.0000046 -0.0000016 0.0000037 + 7 8 9 10 11 12 + 1 -0.0000008 0.0000118 0.0000039 -0.0000039 -0.0000118 0.0000008 + 2 -0.0000076 0.0000132 0.0000029 -0.0000029 -0.0000132 0.0000076 + 3 -0.0000001 -0.0000096 0.0000006 0.0000006 -0.0000096 -0.0000001 + 13 14 + 1 -0.0000028 0.0000036 + 2 -0.0000026 0.0000011 + 3 -0.0000016 0.0000037 + Max gradient component = 3.687E-05 + RMS gradient = 1.125E-05 + Gradient time: CPU 1.70 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5260945611 1.0442356448 -0.3050499839 + 2 C 0.7725842672 -0.0984060384 0.4043566284 + 3 C -0.7725782050 0.0984302727 0.4043549409 + 4 C -1.5260887407 -1.0442254722 -0.3050287647 + 5 H 2.5973939636 0.8661435199 -0.2840369205 + 6 H 1.3298760747 1.9950674009 0.1816640001 + 7 H 1.2147599867 1.1238475696 -1.3424883427 + 8 H 1.1310299003 -0.1728130540 1.4287497725 + 9 H 1.0217338534 -1.0383146046 -0.0834442437 + 10 H -1.0217279575 1.0383291695 -0.0834644771 + 11 H -1.1310234888 0.1728575939 1.4287467322 + 12 H -1.2147545201 -1.1238579612 -1.3424656514 + 13 H -2.5973881360 -0.8661329309 -0.2840188662 + 14 H -1.3298700883 -1.9950475805 0.1817039997 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461237322 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003386 0.017441 0.077586 0.083078 0.083775 0.109689 + 0.129475 0.160811 0.176749 0.192189 0.253983 0.288648 + 0.345250 0.352038 0.352759 0.352825 0.357723 0.411999 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000003 + Step Taken. Stepsize is 0.001222 + + Maximum Tolerance Cnvgd? + Gradient 0.000056 0.000300 YES + Displacement 0.000950 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541644 + C ( 3) 2.584898 1.557649 + C ( 4) 3.698309 2.584898 1.541644 + H ( 5) 1.086205 2.175815 3.524199 4.544564 + H ( 6) 1.086036 2.177796 2.840271 4.198893 1.760099 + H ( 7) 1.086069 2.177359 2.837685 3.645424 1.760229 1.759351 + H ( 8) 2.154842 1.087842 2.178688 3.290232 2.482598 2.508878 + H ( 9) 2.154183 1.087866 2.179379 2.557447 2.479900 3.060497 + H ( 10) 2.557447 2.179379 1.087866 2.154183 3.628763 2.552584 + H ( 11) 3.290232 2.178688 1.087842 2.154842 4.161174 3.306311 + H ( 12) 3.645424 2.837685 2.177359 1.086069 4.428640 4.304162 + H ( 13) 4.544564 3.524199 2.175815 1.086205 5.475997 4.881263 + H ( 14) 4.198893 2.840271 2.177796 1.086036 4.881263 4.795338 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060735 + H ( 9) 2.509461 1.745786 + H ( 10) 2.567943 2.896209 2.913449 + H ( 11) 3.753242 2.288312 2.896209 1.745786 + H ( 12) 3.309792 3.753242 2.567943 2.509461 3.060735 + H ( 13) 4.428640 4.161174 3.628763 2.479900 2.482598 1.760229 + H ( 14) 4.304162 3.306311 2.552584 3.060497 2.508878 1.759351 + H ( 13) + H ( 14) 1.760099 + + Final energy is -155.461237322371 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5260945611 1.0442356448 -0.3050499839 + 2 C 0.7725842672 -0.0984060384 0.4043566284 + 3 C -0.7725782050 0.0984302727 0.4043549409 + 4 C -1.5260887407 -1.0442254722 -0.3050287647 + 5 H 2.5973939636 0.8661435199 -0.2840369205 + 6 H 1.3298760747 1.9950674009 0.1816640001 + 7 H 1.2147599867 1.1238475696 -1.3424883427 + 8 H 1.1310299003 -0.1728130540 1.4287497725 + 9 H 1.0217338534 -1.0383146046 -0.0834442437 + 10 H -1.0217279575 1.0383291695 -0.0834644771 + 11 H -1.1310234888 0.1728575939 1.4287467322 + 12 H -1.2147545201 -1.1238579612 -1.3424656514 + 13 H -2.5973881360 -0.8661329309 -0.2840188662 + 14 H -1.3298700883 -1.9950475805 0.1817039997 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087842 +H 1 1.087866 2 106.719576 +C 1 1.541644 2 108.842545 3 -117.249732 0 +H 4 1.086036 1 110.755374 2 -61.884280 0 +H 4 1.086069 1 110.718501 2 178.102350 0 +H 4 1.086205 1 110.587559 2 58.115225 0 +C 1 1.557649 2 109.603213 3 118.672965 0 +H 8 1.087842 1 109.603213 2 3.190036 0 +H 8 1.087866 1 109.655871 2 120.029637 0 +C 8 1.541644 1 113.028588 2 -118.404993 0 +H 11 1.086036 8 110.755374 1 60.138383 0 +H 11 1.086069 8 110.718501 1 -59.874986 0 +H 11 1.086205 8 110.587559 1 -179.862111 0 +$end + +PES scan, value: 120.0000 energy: -155.4612373224 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541644 + C ( 3) 2.584898 1.557649 + C ( 4) 3.698309 2.584898 1.541644 + H ( 5) 1.086205 2.175815 3.524199 4.544564 + H ( 6) 1.086036 2.177796 2.840271 4.198893 1.760099 + H ( 7) 1.086069 2.177359 2.837685 3.645424 1.760229 1.759351 + H ( 8) 2.154842 1.087842 2.178688 3.290232 2.482598 2.508878 + H ( 9) 2.154183 1.087866 2.179379 2.557447 2.479900 3.060497 + H ( 10) 2.557447 2.179379 1.087866 2.154183 3.628763 2.552584 + H ( 11) 3.290232 2.178688 1.087842 2.154842 4.161174 3.306311 + H ( 12) 3.645424 2.837685 2.177359 1.086069 4.428640 4.304162 + H ( 13) 4.544564 3.524199 2.175815 1.086205 5.475997 4.881263 + H ( 14) 4.198893 2.840271 2.177796 1.086036 4.881263 4.795338 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060735 + H ( 9) 2.509461 1.745786 + H ( 10) 2.567943 2.896209 2.913449 + H ( 11) 3.753242 2.288312 2.896209 1.745786 + H ( 12) 3.309792 3.753242 2.567943 2.509461 3.060735 + H ( 13) 4.428640 4.161174 3.628763 2.479900 2.482598 1.760229 + H ( 14) 4.304162 3.306311 2.552584 3.060497 2.508878 1.759351 + H ( 13) + H ( 14) 1.760099 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000099 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3300903491 1.82e-01 + 2 -155.4366137558 1.09e-02 + 3 -155.4597295080 2.83e-03 + 4 -155.4612174720 3.34e-04 + 5 -155.4612372429 1.83e-05 + 6 -155.4612373106 3.28e-06 + 7 -155.4612373124 3.69e-07 + 8 -155.4612373125 5.36e-08 + 9 -155.4612373125 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.19s wall 0.00s + SCF energy in the final basis set = -155.4612373125 + Total energy in the final basis set = -155.4612373125 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0249 -0.9420 -0.8293 -0.7569 + -0.5997 -0.5693 -0.5520 -0.5223 -0.4796 -0.4795 -0.4313 -0.4247 + -0.4144 + -- Virtual -- + 0.5984 0.6132 0.6360 0.6811 0.6911 0.7129 0.7436 0.7515 + 0.7751 0.7889 0.7914 0.8227 0.8486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176597 + 2 C -0.096929 + 3 C -0.096929 + 4 C -0.176597 + 5 H 0.056962 + 6 H 0.056221 + 7 H 0.055946 + 8 H 0.052047 + 9 H 0.052350 + 10 H 0.052350 + 11 H 0.052047 + 12 H 0.055946 + 13 H 0.056962 + 14 H 0.056221 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0197 + Tot 0.0197 + Quadrupole Moments (Debye-Ang) + XX -26.9781 XY -0.2612 YY -26.9290 + XZ 0.0000 YZ 0.0000 ZZ -26.6128 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4107 XYZ 0.4442 + YYZ -0.4260 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2762 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.1210 XXXY -68.3285 XXYY -78.5619 + XYYY -68.5736 YYYY -148.8862 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -64.0240 XYZZ -22.7929 YYZZ -37.7720 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.3916 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000031 0.0000369 -0.0000369 -0.0000031 0.0000028 -0.0000036 + 2 -0.0000223 0.0000102 -0.0000102 0.0000223 0.0000026 -0.0000011 + 3 -0.0000046 0.0000115 0.0000115 -0.0000046 -0.0000016 0.0000037 + 7 8 9 10 11 12 + 1 -0.0000008 0.0000118 0.0000039 -0.0000039 -0.0000118 0.0000008 + 2 -0.0000076 0.0000132 0.0000029 -0.0000029 -0.0000132 0.0000076 + 3 -0.0000001 -0.0000096 0.0000006 0.0000006 -0.0000096 -0.0000001 + 13 14 + 1 -0.0000028 0.0000036 + 2 -0.0000026 0.0000011 + 3 -0.0000016 0.0000037 + Max gradient component = 3.687E-05 + RMS gradient = 1.125E-05 + Gradient time: CPU 1.31 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5260945611 1.0442356448 -0.3050499839 + 2 C 0.7725842672 -0.0984060384 0.4043566284 + 3 C -0.7725782050 0.0984302727 0.4043549409 + 4 C -1.5260887407 -1.0442254722 -0.3050287647 + 5 H 2.5973939636 0.8661435199 -0.2840369205 + 6 H 1.3298760747 1.9950674009 0.1816640001 + 7 H 1.2147599867 1.1238475696 -1.3424883427 + 8 H 1.1310299003 -0.1728130540 1.4287497725 + 9 H 1.0217338534 -1.0383146046 -0.0834442437 + 10 H -1.0217279575 1.0383291695 -0.0834644771 + 11 H -1.1310234888 0.1728575939 1.4287467322 + 12 H -1.2147545201 -1.1238579612 -1.3424656514 + 13 H -2.5973881360 -0.8661329309 -0.2840188662 + 14 H -1.3298700883 -1.9950475805 0.1817039997 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461237312 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 135.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053566 0.078259 0.078259 + 0.083305 0.083305 0.083409 0.083409 0.104042 0.104042 + 0.121349 0.160000 0.160000 0.160000 0.160000 0.160000 + 0.219528 0.219528 0.270109 0.283738 0.283738 0.350604 + 0.350604 0.350632 0.350632 0.352549 0.352549 0.352709 + 0.352709 0.352748 0.352748 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03460086 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03177795 + Step Taken. Stepsize is 0.253370 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253369 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.867953 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5618857669 1.0847260525 -0.2534563184 + 2 C 0.7697079887 -0.1185147928 0.2955700258 + 3 C -0.7697019635 0.1185368707 0.2955679388 + 4 C -1.5618799290 -1.0847148572 -0.2534342845 + 5 H 2.6301907376 0.8970123287 -0.1958207370 + 6 H 1.3431226979 1.9823742781 0.3173672875 + 7 H 1.3049996369 1.2723884152 -1.2918872459 + 8 H 1.1268448349 -0.2004046296 1.3198582845 + 9 H 0.9879331246 -1.0662634220 -0.1918817125 + 10 H -0.9879272657 1.0662758373 -0.1919025114 + 11 H -1.1268384606 0.2004470110 1.3198546958 + 12 H -1.3049941530 -1.2723978037 -1.2918615795 + 13 H -2.6301848800 -0.8969999910 -0.1958020596 + 14 H -1.3431166652 -1.9823517677 0.3174070400 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.25323667 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541676 + C ( 3) 2.582876 1.557555 + C ( 4) 3.803207 2.582876 1.541676 + H ( 5) 1.086202 2.175812 3.522323 4.637243 + H ( 6) 1.086034 2.177846 2.817515 4.262850 1.760090 + H ( 7) 1.086069 2.177423 2.855832 3.854000 1.760227 1.759328 + H ( 8) 2.077532 1.087851 2.178941 3.238286 2.400345 2.411698 + H ( 9) 2.227099 1.087869 2.175003 2.550623 2.559585 3.111219 + H ( 10) 2.550623 2.175003 1.087869 2.227099 3.622077 2.555853 + H ( 11) 3.238286 2.178941 1.087851 2.077532 4.110687 3.206393 + H ( 12) 3.854000 2.855832 2.177423 1.086069 4.625292 4.493961 + H ( 13) 4.637243 3.522323 2.175812 1.086202 5.557880 4.933692 + H ( 14) 4.262850 2.817515 2.177846 1.086034 4.933692 4.789043 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.003677 + H ( 9) 2.603812 1.747674 + H ( 10) 2.551463 2.891740 2.907189 + H ( 11) 3.726136 2.289054 2.891740 1.747674 + H ( 12) 3.645272 3.726136 2.551463 2.603812 3.003677 + H ( 13) 4.625292 4.110687 3.622077 2.559585 2.400345 1.760227 + H ( 14) 4.493961 3.206393 2.555853 3.111219 2.411698 1.759328 + H ( 13) + H ( 14) 1.760090 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000135 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3329375404 1.82e-01 + 2 -155.4319065902 1.09e-02 + 3 -155.4550289912 2.82e-03 + 4 -155.4565176923 3.30e-04 + 5 -155.4565370343 1.85e-05 + 6 -155.4565371035 3.39e-06 + 7 -155.4565371055 4.16e-07 + 8 -155.4565371056 6.74e-08 + 9 -155.4565371056 7.65e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4565371056 + Total energy in the final basis set = -155.4565371056 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0365 -11.0362 -11.0320 -11.0320 -1.0250 -0.9431 -0.8280 -0.7571 + -0.6002 -0.5698 -0.5514 -0.5251 -0.4851 -0.4704 -0.4392 -0.4155 + -0.4138 + -- Virtual -- + 0.5949 0.6040 0.6514 0.6765 0.6812 0.7169 0.7424 0.7509 + 0.7722 0.7908 0.7936 0.8358 0.8417 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176353 + 2 C -0.097916 + 3 C -0.097916 + 4 C -0.176353 + 5 H 0.057127 + 6 H 0.057874 + 7 H 0.054182 + 8 H 0.050691 + 9 H 0.054396 + 10 H 0.054396 + 11 H 0.050691 + 12 H 0.054182 + 13 H 0.057127 + 14 H 0.057874 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0745 + Tot 0.0745 + Quadrupole Moments (Debye-Ang) + XX -26.9714 XY -0.1969 YY -26.7664 + XZ 0.0000 YZ 0.0000 ZZ -26.7401 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ 0.3356 XYZ 0.5611 + YYZ 0.0541 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.0271 + Hexadecapole Moments (Debye-Ang^3) + XXXX -307.4349 XXXY -72.5404 XXYY -81.7602 + XYYY -73.1646 YYYY -158.4127 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -64.0401 XYZZ -23.8908 YYZZ -37.0139 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.7260 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002573 -0.0003442 0.0003442 -0.0002573 0.0000282 0.0012657 + 2 0.0061374 -0.0096999 0.0096995 -0.0061371 -0.0000445 0.0016668 + 3 0.0157290 -0.0192590 -0.0192592 0.0157291 -0.0000301 -0.0010530 + 7 8 9 10 11 12 + 1 -0.0013489 0.0061735 -0.0064651 0.0064651 -0.0061735 0.0013489 + 2 -0.0019983 0.0100080 -0.0061916 0.0061917 -0.0100080 0.0019983 + 3 0.0006663 -0.0026758 0.0066227 0.0066226 -0.0026756 0.0006662 + 13 14 + 1 -0.0000282 -0.0012657 + 2 0.0000445 -0.0016668 + 3 -0.0000301 -0.0010530 + Max gradient component = 1.926E-02 + RMS gradient = 7.008E-03 + Gradient time: CPU 1.60 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5618857669 1.0847260525 -0.2534563184 + 2 C 0.7697079887 -0.1185147928 0.2955700258 + 3 C -0.7697019635 0.1185368707 0.2955679388 + 4 C -1.5618799290 -1.0847148572 -0.2534342845 + 5 H 2.6301907376 0.8970123287 -0.1958207370 + 6 H 1.3431226979 1.9823742781 0.3173672875 + 7 H 1.3049996369 1.2723884152 -1.2918872459 + 8 H 1.1268448349 -0.2004046296 1.3198582845 + 9 H 0.9879331246 -1.0662634220 -0.1918817125 + 10 H -0.9879272657 1.0662758373 -0.1919025114 + 11 H -1.1268384606 0.2004470110 1.3198546958 + 12 H -1.3049941530 -1.2723978037 -1.2918615795 + 13 H -2.6301848800 -0.8969999910 -0.1958020596 + 14 H -1.3431166652 -1.9823517677 0.3174070400 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.456537106 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 134.517 135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 28 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.932965 0.045000 0.061851 0.078259 0.078302 0.083305 + 0.083306 0.083850 0.104042 0.104042 0.148286 0.160000 + 0.186458 0.219690 0.270144 0.283738 0.283956 0.350604 + 0.350616 0.350632 0.351283 0.352549 0.352550 0.352709 + 0.352731 0.352748 0.353025 1.082259 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00055211 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00406506 + Step Taken. Stepsize is 0.167970 + + Maximum Tolerance Cnvgd? + Gradient 0.026505 0.000300 NO + Displacement 0.127403 0.001200 NO + Energy change 0.004700 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.179955 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5649847664 1.0844929462 -0.2522787278 + 2 C 0.7696667130 -0.1202633133 0.2916645958 + 3 C -0.7696606892 0.1202853138 0.2916624742 + 4 C -1.5649789281 -1.0844817276 -0.2522566974 + 5 H 2.6330008244 0.8979452438 -0.1866746754 + 6 H 1.3357489983 1.9703562276 0.3316849384 + 7 H 1.3217190870 1.2909635429 -1.2910668320 + 8 H 1.0999591387 -0.2324621469 1.3233072049 + 9 H 1.0143812049 -1.0490527391 -0.2168868300 + 10 H -1.0143753544 1.0490646588 -0.2169072787 + 11 H -1.0999527632 0.2325045967 1.3233029716 + 12 H -1.3217136029 -1.2909729152 -1.2910407917 + 13 H -2.6329949636 -0.8979327249 -0.1866559786 + 14 H -1.3357429607 -1.9703334335 0.3317244502 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.17287067 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542674 + C ( 3) 2.583822 1.558009 + C ( 4) 3.808034 2.583822 1.542674 + H ( 5) 1.086169 2.176596 3.523020 4.642990 + H ( 6) 1.085503 2.166273 2.803054 4.252910 1.761143 + H ( 7) 1.086687 2.191201 2.872175 3.880063 1.758865 1.759288 + H ( 8) 2.105491 1.089022 2.164301 3.210955 2.430655 2.427204 + H ( 9) 2.203732 1.086812 2.192893 2.579846 2.532122 3.085618 + H ( 10) 2.579846 2.192893 1.086812 2.203732 3.650631 2.583179 + H ( 11) 3.210955 2.164301 1.089022 2.105491 4.081395 3.152154 + H ( 12) 3.880063 2.872175 2.191201 1.086687 4.653037 4.509059 + H ( 13) 4.642990 3.523020 2.176596 1.086169 5.563802 4.924093 + H ( 14) 4.252910 2.803054 2.166273 1.085503 4.924093 4.760872 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.033967 + H ( 9) 2.593067 1.745377 + H ( 10) 2.582571 2.912899 2.918553 + H ( 11) 3.717494 2.248512 2.912899 1.745377 + H ( 12) 3.695150 3.717494 2.582571 2.593067 3.033967 + H ( 13) 4.653037 4.081395 3.650631 2.532122 2.430655 1.758865 + H ( 14) 4.509059 3.152154 2.583179 3.085618 2.427204 1.759288 + H ( 13) + H ( 14) 1.761143 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000135 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3276558593 1.81e-01 + 2 -155.4344741882 1.09e-02 + 3 -155.4576062474 2.83e-03 + 4 -155.4590963236 3.35e-04 + 5 -155.4591161471 1.85e-05 + 6 -155.4591162156 3.41e-06 + 7 -155.4591162176 3.74e-07 + 8 -155.4591162177 5.65e-08 + 9 -155.4591162177 6.91e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4591162177 + Total energy in the final basis set = -155.4591162177 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0371 -11.0368 -11.0318 -11.0318 -1.0246 -0.9426 -0.8283 -0.7574 + -0.5995 -0.5680 -0.5529 -0.5238 -0.4825 -0.4742 -0.4372 -0.4185 + -0.4140 + -- Virtual -- + 0.6029 0.6044 0.6411 0.6811 0.6842 0.7135 0.7439 0.7489 + 0.7701 0.7923 0.7926 0.8310 0.8439 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176499 + 2 C -0.097134 + 3 C -0.097134 + 4 C -0.176499 + 5 H 0.056953 + 6 H 0.057121 + 7 H 0.054990 + 8 H 0.050769 + 9 H 0.053799 + 10 H 0.053799 + 11 H 0.050769 + 12 H 0.054990 + 13 H 0.056953 + 14 H 0.057121 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0698 + Tot 0.0698 + Quadrupole Moments (Debye-Ang) + XX -26.9935 XY -0.2581 YY -26.8569 + XZ 0.0000 YZ 0.0000 ZZ -26.6431 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.1681 XYZ 0.4442 + YYZ -0.0162 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.9225 + Hexadecapole Moments (Debye-Ang^3) + XXXX -308.4818 XXXY -72.7357 XXYY -82.0047 + XYYY -73.3965 YYYY -158.9539 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -64.1352 XYZZ -23.8218 YYZZ -36.7551 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.4861 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002055 -0.0009045 0.0009045 -0.0002055 -0.0000363 -0.0002625 + 2 0.0037723 -0.0098757 0.0098755 -0.0037722 -0.0001559 -0.0002824 + 3 0.0080723 -0.0133099 -0.0133101 0.0080724 -0.0003317 -0.0000590 + 7 8 9 10 11 12 + 1 0.0003528 0.0023765 -0.0018861 0.0018861 -0.0023765 -0.0003528 + 2 0.0002444 0.0065715 -0.0033545 0.0033546 -0.0065715 -0.0002444 + 3 -0.0002979 0.0002731 0.0056531 0.0056530 0.0002732 -0.0002979 + 13 14 + 1 0.0000363 0.0002625 + 2 0.0001559 0.0002824 + 3 -0.0003317 -0.0000590 + Max gradient component = 1.331E-02 + RMS gradient = 4.635E-03 + Gradient time: CPU 1.34 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5649847664 1.0844929462 -0.2522787278 + 2 C 0.7696667130 -0.1202633133 0.2916645958 + 3 C -0.7696606892 0.1202853138 0.2916624742 + 4 C -1.5649789281 -1.0844817276 -0.2522566974 + 5 H 2.6330008244 0.8979452438 -0.1866746754 + 6 H 1.3357489983 1.9703562276 0.3316849384 + 7 H 1.3217190870 1.2909635429 -1.2910668320 + 8 H 1.0999591387 -0.2324621469 1.3233072049 + 9 H 1.0143812049 -1.0490527391 -0.2168868300 + 10 H -1.0143753544 1.0490646588 -0.2169072787 + 11 H -1.0999527632 0.2325045967 1.3233029716 + 12 H -1.3217136029 -1.2909729152 -1.2910407917 + 13 H -2.6329949636 -0.8979327249 -0.1866559786 + 14 H -1.3357429607 -1.9703334335 0.3317244502 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459116218 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 134.998 135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.913158 0.031763 0.045000 0.078279 0.083305 0.083306 + 0.084164 0.104033 0.104042 0.130790 0.159997 0.160000 + 0.208752 0.231765 0.270676 0.286294 0.350604 0.350615 + 0.352021 0.352549 0.352550 0.352732 0.358849 1.114794 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000026 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00338026 + Calculated Step too Large. Step scaled by 0.985863 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.008687 0.000300 NO + Displacement 0.201530 0.001200 NO + Energy change -0.002579 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.246826 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5657186975 1.0888492112 -0.2432972788 + 2 C 0.7698564108 -0.1150082836 0.2986407619 + 3 C -0.7698503846 0.1150304224 0.2986387445 + 4 C -1.5657128560 -1.0888378146 -0.2432751618 + 5 H 2.6334612632 0.8956555535 -0.1929656619 + 6 H 1.3537716185 1.9744763056 0.3485912754 + 7 H 1.3046891498 1.3005740909 -1.2759508236 + 8 H 1.0848257570 -0.2882818101 1.3256822115 + 9 H 1.0306971214 -1.0101717427 -0.2609508520 + 10 H -1.0306912860 1.0101827890 -0.2609705244 + 11 H -1.0848193806 0.2883243070 1.3256768666 + 12 H -1.3046836605 -1.3005831636 -1.2759245986 + 13 H -2.6334554046 -0.8956431592 -0.1929470104 + 14 H -1.3537655752 -1.9744531763 0.3486308750 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.16245173 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541547 + C ( 3) 2.587837 1.556796 + C ( 4) 3.814208 2.587837 1.541547 + H ( 5) 1.086246 2.176268 3.526128 4.644761 + H ( 6) 1.086089 2.170115 2.823084 4.272890 1.759188 + H ( 7) 1.085973 2.183863 2.861566 3.874909 1.761378 1.759457 + H ( 8) 2.142299 1.088138 2.158078 3.182432 2.471087 2.479337 + H ( 9) 2.166206 1.087427 2.195721 2.597662 2.491115 3.063338 + H ( 10) 2.597662 2.195721 1.087427 2.166206 3.666573 2.643311 + H ( 11) 3.182432 2.158078 1.088138 2.142299 4.062110 3.121623 + H ( 12) 3.874909 2.861566 2.183863 1.085973 4.637375 4.520227 + H ( 13) 4.644761 3.526128 2.176268 1.086246 5.563197 4.942553 + H ( 14) 4.272890 2.823084 2.170115 1.086089 4.942553 4.787985 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056354 + H ( 9) 2.538670 1.743978 + H ( 10) 2.562911 2.945996 2.886374 + H ( 11) 3.674625 2.244958 2.945996 1.743978 + H ( 12) 3.684406 3.674625 2.562911 2.538670 3.056354 + H ( 13) 4.637375 4.062110 3.666573 2.491115 2.471087 1.761378 + H ( 14) 4.520227 3.121623 2.643311 3.063338 2.479337 1.759457 + H ( 13) + H ( 14) 1.759188 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000135 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3312959094 1.82e-01 + 2 -155.4366558663 1.09e-02 + 3 -155.4598000553 2.83e-03 + 4 -155.4612882027 3.35e-04 + 5 -155.4613080640 1.85e-05 + 6 -155.4613081325 3.41e-06 + 7 -155.4613081345 3.65e-07 + 8 -155.4613081345 5.48e-08 + 9 -155.4613081345 6.63e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 1.00s + SCF energy in the final basis set = -155.4613081345 + Total energy in the final basis set = -155.4613081345 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0247 -0.9427 -0.8287 -0.7574 + -0.6014 -0.5636 -0.5537 -0.5256 -0.4810 -0.4767 -0.4328 -0.4239 + -0.4140 + -- Virtual -- + 0.5998 0.6115 0.6366 0.6822 0.6900 0.7160 0.7451 0.7489 + 0.7718 0.7904 0.7939 0.8217 0.8471 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176726 + 2 C -0.096781 + 3 C -0.096781 + 4 C -0.176726 + 5 H 0.057164 + 6 H 0.056317 + 7 H 0.056117 + 8 H 0.051399 + 9 H 0.052510 + 10 H 0.052510 + 11 H 0.051399 + 12 H 0.056117 + 13 H 0.057164 + 14 H 0.056317 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0426 + Tot 0.0426 + Quadrupole Moments (Debye-Ang) + XX -26.9847 XY -0.2832 YY -26.9602 + XZ 0.0000 YZ 0.0000 ZZ -26.5591 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1060 XYZ 0.3883 + YYZ -0.1574 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.2617 + Hexadecapole Moments (Debye-Ang^3) + XXXX -308.5836 XXXY -73.1475 XXYY -82.1369 + XYYY -73.5583 YYYY -159.7690 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -64.1855 XYZZ -24.0837 YYZZ -36.6441 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.3887 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007064 -0.0008927 0.0008927 -0.0007064 0.0001306 -0.0002863 + 2 -0.0003667 -0.0028145 0.0028144 0.0003667 0.0002171 -0.0004683 + 3 -0.0000569 -0.0042728 -0.0042729 -0.0000569 0.0001994 0.0005494 + 7 8 9 10 11 12 + 1 0.0001946 -0.0011567 0.0015855 -0.0015855 0.0011567 -0.0001946 + 2 0.0004702 0.0022845 -0.0008539 0.0008540 -0.0022845 -0.0004702 + 3 0.0001113 0.0007573 0.0027124 0.0027123 0.0007573 0.0001113 + 13 14 + 1 -0.0001306 0.0002863 + 2 -0.0002171 0.0004683 + 3 0.0001994 0.0005494 + Max gradient component = 4.273E-03 + RMS gradient = 1.485E-03 + Gradient time: CPU 1.64 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5657186975 1.0888492112 -0.2432972788 + 2 C 0.7698564108 -0.1150082836 0.2986407619 + 3 C -0.7698503846 0.1150304224 0.2986387445 + 4 C -1.5657128560 -1.0888378146 -0.2432751618 + 5 H 2.6334612632 0.8956555535 -0.1929656619 + 6 H 1.3537716185 1.9744763056 0.3485912754 + 7 H 1.3046891498 1.3005740909 -1.2759508236 + 8 H 1.0848257570 -0.2882818101 1.3256822115 + 9 H 1.0306971214 -1.0101717427 -0.2609508520 + 10 H -1.0306912860 1.0101827890 -0.2609705244 + 11 H -1.0848193806 0.2883243070 1.3256768666 + 12 H -1.3046836605 -1.3005831636 -1.2759245986 + 13 H -2.6334554046 -0.8956431592 -0.1929470104 + 14 H -1.3537655752 -1.9744531763 0.3486308750 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461308135 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 134.998 135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.873036 0.019809 0.045007 0.078432 0.083327 0.084192 + 0.104026 0.144716 0.160000 0.160433 0.222585 0.235026 + 0.270952 0.286325 0.350604 0.350632 0.350684 0.352081 + 0.352549 0.352563 0.352709 0.352737 0.352748 0.358747 + 1.186805 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001574 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00108160 + Step Taken. Stepsize is 0.213046 + + Maximum Tolerance Cnvgd? + Gradient 0.006385 0.000300 NO + Displacement 0.112644 0.001200 NO + Energy change -0.002192 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.210313 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5579238983 1.0919618486 -0.2350388228 + 2 C 0.7689626879 -0.1159256543 0.3084342607 + 3 C -0.7689566584 0.1159479872 0.3084322248 + 4 C -1.5579180540 -1.0919502883 -0.2350166468 + 5 H 2.6248665089 0.8904645058 -0.2124299389 + 6 H 1.3671154960 1.9762412219 0.3659795750 + 7 H 1.2734898295 1.3119011517 -1.2599704919 + 8 H 1.0945575619 -0.3328350845 1.3239964463 + 9 H 1.0167157026 -0.9891413024 -0.2912212561 + 10 H -1.0167098775 0.9891517486 -0.2912405164 + 11 H -1.0945511861 0.3328775480 1.3239902216 + 12 H -1.2734843348 -1.3119099076 -1.2599440530 + 13 H -2.6248606570 -0.8904524974 -0.2124113931 + 14 H -1.3671094468 -1.9762177479 0.3660192141 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.27063902 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541692 + C ( 3) 2.581150 1.555301 + C ( 4) 3.804989 2.581150 1.541692 + H ( 5) 1.086038 2.174511 3.519831 4.628841 + H ( 6) 1.086085 2.176755 2.833162 4.281450 1.759377 + H ( 7) 1.086168 2.180168 2.839327 3.853038 1.761014 1.758928 + H ( 8) 2.162255 1.088314 2.169208 3.168975 2.489762 2.514740 + H ( 9) 2.151059 1.087876 2.183903 2.577299 2.474929 3.057480 + H ( 10) 2.577299 2.183903 1.087876 2.151059 3.643766 2.662500 + H ( 11) 3.168975 2.169208 1.088314 2.162255 4.062703 3.110986 + H ( 12) 3.853038 2.839327 2.180168 1.086168 4.598356 4.519771 + H ( 13) 4.628841 3.519831 2.174511 1.086038 5.543582 4.948570 + H ( 14) 4.281450 2.833162 2.176755 1.086085 4.948570 4.806029 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.068234 + H ( 9) 2.509822 1.745201 + H ( 10) 2.507513 2.968853 2.836981 + H ( 11) 3.639088 2.288093 2.968853 1.745201 + H ( 12) 3.656701 3.639088 2.507513 2.509822 3.068234 + H ( 13) 4.598356 4.062703 3.643766 2.474929 2.489762 1.761014 + H ( 14) 4.519771 3.110986 2.662500 3.057480 2.514740 1.758928 + H ( 13) + H ( 14) 1.759377 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000136 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3319413935 1.82e-01 + 2 -155.4373178573 1.09e-02 + 3 -155.4604564294 2.83e-03 + 4 -155.4619434497 3.33e-04 + 5 -155.4619630777 1.84e-05 + 6 -155.4619631457 3.37e-06 + 7 -155.4619631477 3.70e-07 + 8 -155.4619631477 5.74e-08 + 9 -155.4619631477 6.88e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.36s wall 0.00s + SCF energy in the final basis set = -155.4619631477 + Total energy in the final basis set = -155.4619631477 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0251 -0.9423 -0.8284 -0.7578 + -0.6029 -0.5611 -0.5537 -0.5260 -0.4814 -0.4767 -0.4309 -0.4271 + -0.4132 + -- Virtual -- + 0.5990 0.6140 0.6366 0.6812 0.6909 0.7192 0.7454 0.7502 + 0.7724 0.7876 0.7929 0.8183 0.8475 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176720 + 2 C -0.096513 + 3 C -0.096513 + 4 C -0.176720 + 5 H 0.057011 + 6 H 0.056088 + 7 H 0.056363 + 8 H 0.051857 + 9 H 0.051914 + 10 H 0.051914 + 11 H 0.051857 + 12 H 0.056363 + 13 H 0.057011 + 14 H 0.056088 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0218 + Tot 0.0218 + Quadrupole Moments (Debye-Ang) + XX -27.0086 XY -0.2919 YY -26.9909 + XZ 0.0000 YZ 0.0000 ZZ -26.5259 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3023 XYZ 0.3477 + YYZ -0.2952 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.6762 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.4643 XXXY -72.9833 XXYY -81.8726 + XYYY -73.0664 YYYY -160.4145 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.7355 XYZZ -24.1361 YYZZ -36.5972 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.5230 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004194 -0.0002130 0.0002130 0.0004194 -0.0001892 -0.0000840 + 2 -0.0008809 -0.0001062 0.0001062 0.0008809 -0.0001408 -0.0002756 + 3 -0.0026114 0.0008755 0.0008755 -0.0026114 0.0001761 0.0001760 + 7 8 9 10 11 12 + 1 0.0001754 -0.0010903 0.0012703 -0.0012703 0.0010903 -0.0001754 + 2 0.0006914 -0.0000835 -0.0000197 0.0000197 0.0000835 -0.0006914 + 3 -0.0001862 0.0007625 0.0008075 0.0008075 0.0007625 -0.0001862 + 13 14 + 1 0.0001892 0.0000840 + 2 0.0001408 0.0002756 + 3 0.0001761 0.0001760 + Max gradient component = 2.611E-03 + RMS gradient = 7.983E-04 + Gradient time: CPU 1.34 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5579238983 1.0919618486 -0.2350388228 + 2 C 0.7689626879 -0.1159256543 0.3084342607 + 3 C -0.7689566584 0.1159479872 0.3084322248 + 4 C -1.5579180540 -1.0919502883 -0.2350166468 + 5 H 2.6248665089 0.8904645058 -0.2124299389 + 6 H 1.3671154960 1.9762412219 0.3659795750 + 7 H 1.2734898295 1.3119011517 -1.2599704919 + 8 H 1.0945575619 -0.3328350845 1.3239964463 + 9 H 1.0167157026 -0.9891413024 -0.2912212561 + 10 H -1.0167098775 0.9891517486 -0.2912405164 + 11 H -1.0945511861 0.3328775480 1.3239902216 + 12 H -1.2734843348 -1.3119099076 -1.2599440530 + 13 H -2.6248606570 -0.8904524974 -0.2124113931 + 14 H -1.3671094468 -1.9762177479 0.3660192141 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461963148 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.838127 0.017008 0.045053 0.078337 0.083388 0.083409 + 0.084017 0.104208 0.141136 0.160001 0.162168 0.212506 + 0.234503 0.271527 0.286037 0.350893 0.352013 0.352643 + 0.352854 0.358369 1.242527 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001089 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00017759 + Step Taken. Stepsize is 0.071593 + + Maximum Tolerance Cnvgd? + Gradient 0.005470 0.000300 NO + Displacement 0.037455 0.001200 NO + Energy change -0.000655 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.076858 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5582469108 1.0937277706 -0.2311352557 + 2 C 0.7696958685 -0.1145401904 0.3119896541 + 3 C -0.7696898378 0.1145625937 0.3119876459 + 4 C -1.5582410652 -1.0937161329 -0.2311130446 + 5 H 2.6254659707 0.8912437388 -0.2207051402 + 6 H 1.3745938119 1.9777061014 0.3727042615 + 7 H 1.2634367368 1.3133583121 -1.2528279886 + 8 H 1.1048122188 -0.3430608750 1.3213684472 + 9 H 1.0084196823 -0.9806266985 -0.3016442570 + 10 H -1.0084138608 0.9806369381 -0.3016633514 + 11 H -1.1048058439 0.3431032863 1.3213620233 + 12 H -1.2634312396 -1.3133669264 -1.2528015243 + 13 H -2.6254601216 -0.8912318944 -0.2206865788 + 14 H -1.3745877603 -1.9776824942 0.3727439322 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.25608969 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541658 + C ( 3) 2.583222 1.556341 + C ( 4) 3.807546 2.583222 1.541658 + H ( 5) 1.086308 2.176981 3.523362 4.630721 + H ( 6) 1.086171 2.178780 2.841292 4.289493 1.759891 + H ( 7) 1.085821 2.175162 2.831848 3.847047 1.760279 1.759565 + H ( 8) 2.163384 1.087828 2.177620 3.172623 2.492767 2.521647 + H ( 9) 2.147144 1.087953 2.176616 2.570119 2.474932 3.056233 + H ( 10) 2.570119 2.176616 1.087953 2.147144 3.635881 2.669765 + H ( 11) 3.172623 2.177620 1.087828 2.163384 4.073494 3.117579 + H ( 12) 3.847047 2.831848 2.175162 1.085821 4.587925 4.520244 + H ( 13) 4.630721 3.523362 2.176981 1.086308 5.545218 4.958160 + H ( 14) 4.289493 2.841292 2.178780 1.086171 4.958160 4.816959 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065187 + H ( 9) 2.496428 1.746411 + H ( 10) 2.485301 2.975253 2.813214 + H ( 11) 3.629934 2.313706 2.975253 1.746411 + H ( 12) 3.644825 3.629934 2.485301 2.496428 3.065187 + H ( 13) 4.587925 4.073494 3.635881 2.474932 2.492767 1.760279 + H ( 14) 4.520244 3.117579 2.669765 3.056233 2.521647 1.759565 + H ( 13) + H ( 14) 1.759891 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000136 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3314567591 1.82e-01 + 2 -155.4373953347 1.09e-02 + 3 -155.4605430876 2.83e-03 + 4 -155.4620306500 3.31e-04 + 5 -155.4620501044 1.84e-05 + 6 -155.4620501722 3.37e-06 + 7 -155.4620501742 3.63e-07 + 8 -155.4620501742 5.51e-08 + 9 -155.4620501742 6.71e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 1.00s + SCF energy in the final basis set = -155.4620501742 + Total energy in the final basis set = -155.4620501742 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0371 -11.0318 -11.0318 -1.0251 -0.9424 -0.8281 -0.7579 + -0.6037 -0.5607 -0.5533 -0.5267 -0.4812 -0.4762 -0.4295 -0.4280 + -0.4142 + -- Virtual -- + 0.5963 0.6149 0.6387 0.6819 0.6908 0.7199 0.7453 0.7507 + 0.7726 0.7862 0.7920 0.8177 0.8477 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176737 + 2 C -0.096598 + 3 C -0.096598 + 4 C -0.176737 + 5 H 0.057097 + 6 H 0.056094 + 7 H 0.056320 + 8 H 0.052054 + 9 H 0.051770 + 10 H 0.051770 + 11 H 0.052054 + 12 H 0.056320 + 13 H 0.057097 + 14 H 0.056094 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0135 + Tot 0.0135 + Quadrupole Moments (Debye-Ang) + XX -26.9918 XY -0.2817 YY -27.0078 + XZ 0.0000 YZ 0.0000 ZZ -26.5273 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3633 XYZ 0.3502 + YYZ -0.3310 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.8568 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.4425 XXXY -73.0683 XXYY -81.9317 + XYYY -73.1584 YYYY -160.6919 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.7106 XYZZ -24.2514 YYZZ -36.6097 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.5427 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000924 0.0005026 -0.0005026 -0.0000924 0.0001638 -0.0000222 + 2 -0.0011071 0.0015187 -0.0015186 0.0011070 0.0001507 -0.0001847 + 3 -0.0024880 0.0022292 0.0022292 -0.0024880 -0.0001421 0.0002070 + 7 8 9 10 11 12 + 1 -0.0000189 -0.0002986 0.0003854 -0.0003854 0.0002986 0.0000189 + 2 0.0000185 -0.0000433 0.0002819 -0.0002819 0.0000433 -0.0000185 + 3 0.0000822 0.0000792 0.0000326 0.0000326 0.0000792 0.0000822 + 13 14 + 1 -0.0001638 0.0000222 + 2 -0.0001507 0.0001847 + 3 -0.0001421 0.0002070 + Max gradient component = 2.488E-03 + RMS gradient = 8.573E-04 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5582469108 1.0937277706 -0.2311352557 + 2 C 0.7696958685 -0.1145401904 0.3119896541 + 3 C -0.7696898378 0.1145625937 0.3119876459 + 4 C -1.5582410652 -1.0937161329 -0.2311130446 + 5 H 2.6254659707 0.8912437388 -0.2207051402 + 6 H 1.3745938119 1.9777061014 0.3727042615 + 7 H 1.2634367368 1.3133583121 -1.2528279886 + 8 H 1.1048122188 -0.3430608750 1.3213684472 + 9 H 1.0084196823 -0.9806266985 -0.3016442570 + 10 H -1.0084138608 0.9806369381 -0.3016633514 + 11 H -1.1048058439 0.3431032863 1.3213620233 + 12 H -1.2634312396 -1.3133669264 -1.2528015243 + 13 H -2.6254601216 -0.8912318944 -0.2206865788 + 14 H -1.3745877603 -1.9776824942 0.3727439322 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462050174 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017906 0.044797 0.078250 0.083446 0.083832 0.104710 + 0.130912 0.160042 0.169479 0.194889 0.240548 0.281746 + 0.285878 0.351167 0.351831 0.352679 0.353620 0.359737 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001422 + Step Taken. Stepsize is 0.010763 + + Maximum Tolerance Cnvgd? + Gradient 0.001085 0.000300 NO + Displacement 0.006799 0.001200 NO + Energy change -0.000087 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015502 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5565076389 1.0938690676 -0.2308755931 + 2 C 0.7689952943 -0.1148743488 0.3125195411 + 3 C -0.7689892633 0.1148967627 0.3125175260 + 4 C -1.5565017933 -1.0938574248 -0.2308533797 + 5 H 2.6232218550 0.8897107787 -0.2203396320 + 6 H 1.3739578710 1.9790004379 0.3716622714 + 7 H 1.2617063383 1.3130297395 -1.2527838810 + 8 H 1.1062513450 -0.3436705394 1.3211481387 + 9 H 1.0049105335 -0.9816517514 -0.3015810985 + 10 H -1.0049047119 0.9816619923 -0.3016002144 + 11 H -1.1062449702 0.3437129464 1.3211417031 + 12 H -1.2617008411 -1.3130383529 -1.2527574238 + 13 H -2.6232160057 -0.8896989271 -0.2203211018 + 14 H -1.3739518198 -1.9789768513 0.3717019675 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.29773325 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541595 + C ( 3) 2.581007 1.555053 + C ( 4) 3.804862 2.581007 1.541595 + H ( 5) 1.086127 2.175152 3.520138 4.626526 + H ( 6) 1.086202 2.180319 2.840881 4.288715 1.760022 + H ( 7) 1.085926 2.175281 2.830091 3.844443 1.760359 1.759245 + H ( 8) 2.162875 1.087852 2.178106 3.172025 2.489701 2.523488 + H ( 9) 2.148731 1.088154 2.173995 2.564844 2.475385 3.058580 + H ( 10) 2.564844 2.173995 1.088154 2.148731 3.630201 2.665887 + H ( 11) 3.172025 2.178106 1.087852 2.162875 4.072248 3.118827 + H ( 12) 3.844443 2.830091 2.175281 1.085926 4.583734 4.519176 + H ( 13) 4.626526 3.520138 2.175152 1.086127 5.539983 4.955530 + H ( 14) 4.288715 2.840881 2.180319 1.086202 4.955530 4.818360 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064955 + H ( 9) 2.497257 1.746580 + H ( 10) 2.480339 2.974357 2.809619 + H ( 11) 3.629306 2.316816 2.974357 1.746580 + H ( 12) 3.641952 3.629306 2.480339 2.497257 3.064955 + H ( 13) 4.583734 4.072248 3.630201 2.475385 2.489701 1.760359 + H ( 14) 4.519176 3.118827 2.665887 3.058580 2.523488 1.759245 + H ( 13) + H ( 14) 1.760022 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000137 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3331706529 1.82e-01 + 2 -155.4374118341 1.09e-02 + 3 -155.4605503011 2.83e-03 + 4 -155.4620367501 3.31e-04 + 5 -155.4620561852 1.83e-05 + 6 -155.4620562527 3.36e-06 + 7 -155.4620562547 3.62e-07 + 8 -155.4620562547 5.49e-08 + 9 -155.4620562547 6.70e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.28s wall 0.00s + SCF energy in the final basis set = -155.4620562547 + Total energy in the final basis set = -155.4620562547 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0253 -0.9424 -0.8282 -0.7579 + -0.6038 -0.5607 -0.5533 -0.5265 -0.4816 -0.4760 -0.4298 -0.4279 + -0.4141 + -- Virtual -- + 0.5972 0.6144 0.6392 0.6814 0.6903 0.7204 0.7452 0.7509 + 0.7728 0.7864 0.7920 0.8179 0.8478 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176740 + 2 C -0.096576 + 3 C -0.096576 + 4 C -0.176740 + 5 H 0.057063 + 6 H 0.056146 + 7 H 0.056261 + 8 H 0.052056 + 9 H 0.051790 + 10 H 0.051790 + 11 H 0.052056 + 12 H 0.056261 + 13 H 0.057063 + 14 H 0.056146 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0134 + Tot 0.0134 + Quadrupole Moments (Debye-Ang) + XX -27.0021 XY -0.2824 YY -26.9984 + XZ 0.0000 YZ 0.0000 ZZ -26.5305 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3536 XYZ 0.3519 + YYZ -0.3373 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.8786 + Hexadecapole Moments (Debye-Ang^3) + XXXX -305.9845 XXXY -73.0272 XXYY -81.8531 + XYYY -73.0402 YYYY -160.6723 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.6130 XYZZ -24.2293 YYZZ -36.6236 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.5496 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002260 0.0000586 -0.0000586 0.0002260 -0.0000747 0.0000767 + 2 -0.0007719 0.0015091 -0.0015091 0.0007719 -0.0000967 0.0000351 + 3 -0.0020799 0.0020579 0.0020579 -0.0020799 -0.0000430 0.0000178 + 7 8 9 10 11 12 + 1 -0.0000681 -0.0001216 0.0000012 -0.0000012 0.0001216 0.0000681 + 2 0.0000906 -0.0000108 -0.0000730 0.0000730 0.0000108 -0.0000906 + 3 0.0000123 0.0000456 -0.0000107 -0.0000107 0.0000456 0.0000123 + 13 14 + 1 0.0000747 -0.0000767 + 2 0.0000967 -0.0000351 + 3 -0.0000430 0.0000178 + Max gradient component = 2.080E-03 + RMS gradient = 7.416E-04 + Gradient time: CPU 1.24 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5565076389 1.0938690676 -0.2308755931 + 2 C 0.7689952943 -0.1148743488 0.3125195411 + 3 C -0.7689892633 0.1148967627 0.3125175260 + 4 C -1.5565017933 -1.0938574248 -0.2308533797 + 5 H 2.6232218550 0.8897107787 -0.2203396320 + 6 H 1.3739578710 1.9790004379 0.3716622714 + 7 H 1.2617063383 1.3130297395 -1.2527838810 + 8 H 1.1062513450 -0.3436705394 1.3211481387 + 9 H 1.0049105335 -0.9816517514 -0.3015810985 + 10 H -1.0049047119 0.9816619923 -0.3016002144 + 11 H -1.1062449702 0.3437129464 1.3211417031 + 12 H -1.2617008411 -1.3130383529 -1.2527574238 + 13 H -2.6232160057 -0.8896989271 -0.2203211018 + 14 H -1.3739518198 -1.9789768513 0.3717019675 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462056255 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018168 0.036293 0.078453 0.083636 0.083835 0.105454 + 0.129557 0.160058 0.175474 0.197719 0.242576 0.285242 + 0.334271 0.351344 0.352043 0.352681 0.358132 0.393599 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000250 + Step Taken. Stepsize is 0.006637 + + Maximum Tolerance Cnvgd? + Gradient 0.000505 0.000300 NO + Displacement 0.005400 0.001200 NO + Energy change -0.000006 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009086 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5571239572 1.0938172314 -0.2309438882 + 2 C 0.7692877002 -0.1147442989 0.3123415817 + 3 C -0.7692816693 0.1147667092 0.3123395693 + 4 C -1.5571181115 -1.0938055899 -0.2309216757 + 5 H 2.6239914152 0.8903492616 -0.2189562008 + 6 H 1.3733110137 1.9791995760 0.3707821634 + 7 H 1.2635711069 1.3120634019 -1.2534021743 + 8 H 1.1069557968 -0.3426858641 1.3210365648 + 9 H 1.0055132957 -0.9818289231 -0.3011083082 + 10 H -1.0055074740 0.9818391734 -0.3011274274 + 11 H -1.1069494221 0.3427282688 1.3210301490 + 12 H -1.2635656100 -1.3120720276 -1.2533757356 + 13 H -2.6239855655 -0.8903373826 -0.2189376577 + 14 H -1.3733049628 -1.9791760068 0.3708218632 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.28175714 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541579 + C ( 3) 2.581833 1.555593 + C ( 4) 3.805811 2.581833 1.541579 + H ( 5) 1.086163 2.175412 3.521094 4.628033 + H ( 6) 1.086169 2.180106 2.840815 4.288685 1.759997 + H ( 7) 1.085922 2.175236 2.831529 3.845772 1.760302 1.759286 + H ( 8) 2.162137 1.087862 2.178761 3.173333 2.488644 2.522911 + H ( 9) 2.148838 1.088099 2.174566 2.566037 2.476140 3.058497 + H ( 10) 2.566037 2.174566 1.088099 2.148838 3.631582 2.665515 + H ( 11) 3.173333 2.178761 1.087862 2.162137 4.073250 3.119728 + H ( 12) 3.845772 2.831529 2.175236 1.085922 4.586260 4.519234 + H ( 13) 4.628033 3.521094 2.175412 1.086163 5.541851 4.955844 + H ( 14) 4.288685 2.840815 2.180106 1.086169 4.955844 4.817949 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064385 + H ( 9) 2.497078 1.746467 + H ( 10) 2.482860 2.974606 2.810729 + H ( 11) 3.631347 2.317578 2.974606 1.746467 + H ( 12) 3.643145 3.631347 2.482860 2.497078 3.064385 + H ( 13) 4.586260 4.073250 3.631582 2.476140 2.488644 1.760302 + H ( 14) 4.519234 3.119728 2.665515 3.058497 2.522911 1.759286 + H ( 13) + H ( 14) 1.759997 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000137 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3325262280 1.82e-01 + 2 -155.4374097886 1.09e-02 + 3 -155.4605516611 2.83e-03 + 4 -155.4620385122 3.31e-04 + 5 -155.4620579618 1.83e-05 + 6 -155.4620580294 3.36e-06 + 7 -155.4620580314 3.62e-07 + 8 -155.4620580314 5.48e-08 + 9 -155.4620580314 6.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.27s wall 0.00s + SCF energy in the final basis set = -155.4620580314 + Total energy in the final basis set = -155.4620580314 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0252 -0.9424 -0.8281 -0.7580 + -0.6038 -0.5607 -0.5533 -0.5266 -0.4816 -0.4759 -0.4298 -0.4278 + -0.4142 + -- Virtual -- + 0.5971 0.6144 0.6392 0.6815 0.6902 0.7203 0.7452 0.7508 + 0.7727 0.7865 0.7920 0.8179 0.8477 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176753 + 2 C -0.096576 + 3 C -0.096576 + 4 C -0.176753 + 5 H 0.057073 + 6 H 0.056157 + 7 H 0.056247 + 8 H 0.052045 + 9 H 0.051807 + 10 H 0.051807 + 11 H 0.052045 + 12 H 0.056247 + 13 H 0.057073 + 14 H 0.056157 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0136 + Tot 0.0136 + Quadrupole Moments (Debye-Ang) + XX -26.9977 XY -0.2821 YY -26.9992 + XZ 0.0000 YZ 0.0000 ZZ -26.5321 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3473 XYZ 0.3518 + YYZ -0.3348 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.8765 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.1772 XXXY -73.0465 XXYY -81.8866 + XYYY -73.0790 YYYY -160.6551 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.6468 XYZZ -24.2380 YYZZ -36.6276 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.5413 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001344 0.0002683 -0.0002683 0.0001344 -0.0000268 0.0000714 + 2 -0.0007978 0.0014601 -0.0014601 0.0007978 -0.0000499 -0.0000021 + 3 -0.0019510 0.0019167 0.0019167 -0.0019510 -0.0000652 0.0000188 + 7 8 9 10 11 12 + 1 -0.0000642 -0.0000063 0.0000264 -0.0000264 0.0000063 0.0000642 + 2 0.0000519 0.0000512 -0.0000375 0.0000375 -0.0000512 -0.0000519 + 3 0.0000163 0.0000176 0.0000468 0.0000468 0.0000176 0.0000163 + 13 14 + 1 0.0000268 -0.0000714 + 2 0.0000499 0.0000021 + 3 -0.0000652 0.0000188 + Max gradient component = 1.951E-03 + RMS gradient = 7.026E-04 + Gradient time: CPU 1.42 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5571239572 1.0938172314 -0.2309438882 + 2 C 0.7692877002 -0.1147442989 0.3123415817 + 3 C -0.7692816693 0.1147667092 0.3123395693 + 4 C -1.5571181115 -1.0938055899 -0.2309216757 + 5 H 2.6239914152 0.8903492616 -0.2189562008 + 6 H 1.3733110137 1.9791995760 0.3707821634 + 7 H 1.2635711069 1.3120634019 -1.2534021743 + 8 H 1.1069557968 -0.3426858641 1.3210365648 + 9 H 1.0055132957 -0.9818289231 -0.3011083082 + 10 H -1.0055074740 0.9818391734 -0.3011274274 + 11 H -1.1069494221 0.3427282688 1.3210301490 + 12 H -1.2635656100 -1.3120720276 -1.2533757356 + 13 H -2.6239855655 -0.8903373826 -0.2189376577 + 14 H -1.3733049628 -1.9791760068 0.3708218632 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462058031 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013974 0.020574 0.078902 0.083494 0.083847 0.111470 + 0.131789 0.160166 0.172183 0.196081 0.241215 0.285391 + 0.346837 0.351555 0.352042 0.352682 0.358483 0.481330 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000278 + Step Taken. Stepsize is 0.013262 + + Maximum Tolerance Cnvgd? + Gradient 0.000164 0.000300 YES + Displacement 0.009263 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016149 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5576679433 1.0935839883 -0.2310182443 + 2 C 0.7693735681 -0.1147090617 0.3121700089 + 3 C -0.7693675373 0.1147314687 0.3121679973 + 4 C -1.5576620977 -1.0935723483 -0.2309960362 + 5 H 2.6248168588 0.8915208605 -0.2159254405 + 6 H 1.3711936456 1.9796092010 0.3689251706 + 7 H 1.2666513818 1.3097892765 -1.2546037006 + 8 H 1.1071017254 -0.3420280021 1.3209759437 + 9 H 1.0057290956 -0.9820739186 -0.3007739953 + 10 H -1.0057232737 0.9820841755 -0.3007931192 + 11 H -1.1070953507 0.3420704056 1.3209695410 + 12 H -1.2666458853 -1.3097979260 -1.2545773059 + 13 H -2.6248110081 -0.8915089213 -0.2159068739 + 14 H -1.3711875954 -1.9795856687 0.3689648778 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.27432519 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541569 + C ( 3) 2.582305 1.555753 + C ( 4) 3.806433 2.582305 1.541569 + H ( 5) 1.086215 2.175788 3.521757 4.629682 + H ( 6) 1.086161 2.179811 2.839541 4.287487 1.759988 + H ( 7) 1.085893 2.175146 2.833427 3.847163 1.760231 1.759384 + H ( 8) 2.161638 1.087853 2.178867 3.174020 2.487402 2.523122 + H ( 9) 2.148920 1.088065 2.174775 2.566764 2.477701 3.058370 + H ( 10) 2.566764 2.174775 1.088065 2.148920 3.632661 2.663327 + H ( 11) 3.174020 2.178867 1.087853 2.161638 4.073219 3.119269 + H ( 12) 3.847163 2.833427 2.175146 1.085893 4.589998 4.518203 + H ( 13) 4.629682 3.521757 2.175788 1.086215 5.544167 4.955139 + H ( 14) 4.287487 2.839541 2.179811 1.086161 4.955139 4.816210 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063914 + H ( 9) 2.496099 1.746427 + H ( 10) 2.486128 2.974464 2.811380 + H ( 11) 3.633831 2.317468 2.974464 1.746427 + H ( 12) 3.644150 3.633831 2.486128 2.496099 3.063914 + H ( 13) 4.589998 4.073219 3.632661 2.477701 2.487402 1.760231 + H ( 14) 4.518203 3.119269 2.663327 3.058370 2.523122 1.759384 + H ( 13) + H ( 14) 1.759988 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000136 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3323584233 1.82e-01 + 2 -155.4374096535 1.09e-02 + 3 -155.4605536964 2.83e-03 + 4 -155.4620406885 3.31e-04 + 5 -155.4620601538 1.83e-05 + 6 -155.4620602215 3.37e-06 + 7 -155.4620602235 3.61e-07 + 8 -155.4620602236 5.46e-08 + 9 -155.4620602236 6.67e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.31s wall 0.00s + SCF energy in the final basis set = -155.4620602236 + Total energy in the final basis set = -155.4620602236 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0252 -0.9424 -0.8281 -0.7580 + -0.6037 -0.5608 -0.5533 -0.5266 -0.4815 -0.4759 -0.4298 -0.4278 + -0.4143 + -- Virtual -- + 0.5969 0.6145 0.6392 0.6816 0.6902 0.7201 0.7453 0.7508 + 0.7727 0.7865 0.7920 0.8179 0.8477 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176753 + 2 C -0.096585 + 3 C -0.096585 + 4 C -0.176753 + 5 H 0.057079 + 6 H 0.056161 + 7 H 0.056242 + 8 H 0.052039 + 9 H 0.051818 + 10 H 0.051818 + 11 H 0.052039 + 12 H 0.056242 + 13 H 0.057079 + 14 H 0.056161 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0138 + Tot 0.0138 + Quadrupole Moments (Debye-Ang) + XX -26.9951 XY -0.2812 YY -27.0002 + XZ 0.0000 YZ 0.0000 ZZ -26.5328 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3398 XYZ 0.3498 + YYZ -0.3320 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.8769 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.3130 XXXY -73.0396 XXYY -81.9080 + XYYY -73.1060 YYYY -160.6020 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.6728 XYZZ -24.2420 YYZZ -36.6317 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.5276 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000732 0.0002656 -0.0002656 0.0000732 0.0000384 0.0000519 + 2 -0.0008314 0.0014908 -0.0014907 0.0008314 0.0000068 -0.0000321 + 3 -0.0019031 0.0018410 0.0018411 -0.0019031 -0.0000835 0.0000431 + 7 8 9 10 11 12 + 1 -0.0000424 0.0000474 0.0000277 -0.0000277 -0.0000474 0.0000424 + 2 -0.0000001 0.0001020 -0.0000110 0.0000110 -0.0001020 0.0000001 + 3 0.0000338 -0.0000040 0.0000727 0.0000727 -0.0000040 0.0000338 + 13 14 + 1 -0.0000384 -0.0000519 + 2 -0.0000068 0.0000321 + 3 -0.0000835 0.0000431 + Max gradient component = 1.903E-03 + RMS gradient = 6.913E-04 + Gradient time: CPU 1.25 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5576679433 1.0935839883 -0.2310182443 + 2 C 0.7693735681 -0.1147090617 0.3121700089 + 3 C -0.7693675373 0.1147314687 0.3121679973 + 4 C -1.5576620977 -1.0935723483 -0.2309960362 + 5 H 2.6248168588 0.8915208605 -0.2159254405 + 6 H 1.3711936456 1.9796092010 0.3689251706 + 7 H 1.2666513818 1.3097892765 -1.2546037006 + 8 H 1.1071017254 -0.3420280021 1.3209759437 + 9 H 1.0057290956 -0.9820739186 -0.3007739953 + 10 H -1.0057232737 0.9820841755 -0.3007931192 + 11 H -1.1070953507 0.3420704056 1.3209695410 + 12 H -1.2666458853 -1.3097979260 -1.2545773059 + 13 H -2.6248110081 -0.8915089213 -0.2159068739 + 14 H -1.3711875954 -1.9795856687 0.3689648778 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462060224 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004584 0.020406 0.078926 0.083351 0.083831 0.111397 + 0.127680 0.160153 0.178963 0.193796 0.257618 0.285382 + 0.346455 0.351683 0.352061 0.352733 0.359256 0.587179 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000510 + Step Taken. Stepsize is 0.031952 + + Maximum Tolerance Cnvgd? + Gradient 0.000184 0.000300 YES + Displacement 0.019335 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.035853 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5582376156 1.0930103708 -0.2310585111 + 2 C 0.7694609731 -0.1149600967 0.3121024654 + 3 C -0.7694549423 0.1149825023 0.3121004488 + 4 C -1.5582317700 -1.0929987315 -0.2310363141 + 5 H 2.6258018596 0.8937441854 -0.2087968014 + 6 H 1.3659641398 1.9808137647 0.3643943951 + 7 H 1.2728406577 1.3045039542 -1.2572024412 + 8 H 1.1071854844 -0.3421119303 1.3209379349 + 9 H 1.0057371117 -0.9824760842 -0.3006272682 + 10 H -1.0057312898 0.9824863440 -0.3006464001 + 11 H -1.1071791097 0.3421543331 1.3209315306 + 12 H -1.2728351620 -1.3045126552 -1.2571761492 + 13 H -2.6257960064 -0.8937321050 -0.2087781903 + 14 H -1.3659580911 -1.9807903222 0.3644341244 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.26862866 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541553 + C ( 3) 2.582579 1.556000 + C ( 4) 3.806707 2.582579 1.541553 + H ( 5) 1.086230 2.175965 3.522155 4.631822 + H ( 6) 1.086153 2.179637 2.836208 4.284132 1.759960 + H ( 7) 1.085888 2.175083 2.837013 3.849157 1.760222 1.759444 + H ( 8) 2.161416 1.087844 2.179098 3.174414 2.484678 2.525456 + H ( 9) 2.148893 1.088048 2.175122 2.567293 2.480574 3.058284 + H ( 10) 2.567293 2.175122 1.088048 2.148893 3.633778 2.657795 + H ( 11) 3.174414 2.179098 1.087844 2.161416 4.071789 3.117147 + H ( 12) 3.849157 2.837013 2.175083 1.085888 4.596825 4.515099 + H ( 13) 4.631822 3.522155 2.175965 1.086230 5.547464 4.952342 + H ( 14) 4.284132 2.836208 2.179637 1.086153 4.952342 4.812245 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063592 + H ( 9) 2.493323 1.746377 + H ( 10) 2.492105 2.974645 2.811953 + H ( 11) 3.638322 2.317678 2.974645 1.746377 + H ( 12) 3.645193 3.638322 2.492105 2.493323 3.063592 + H ( 13) 4.596825 4.071789 3.633778 2.480574 2.484678 1.760222 + H ( 14) 4.515099 3.117147 2.657795 3.058284 2.525456 1.759444 + H ( 13) + H ( 14) 1.759960 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000136 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3320874064 1.82e-01 + 2 -155.4374122683 1.09e-02 + 3 -155.4605570546 2.83e-03 + 4 -155.4620441520 3.31e-04 + 5 -155.4620636192 1.84e-05 + 6 -155.4620636870 3.37e-06 + 7 -155.4620636890 3.62e-07 + 8 -155.4620636890 5.46e-08 + 9 -155.4620636890 6.67e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.30s wall 0.00s + SCF energy in the final basis set = -155.4620636890 + Total energy in the final basis set = -155.4620636890 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0371 -11.0318 -11.0318 -1.0252 -0.9424 -0.8281 -0.7580 + -0.6037 -0.5609 -0.5533 -0.5266 -0.4814 -0.4760 -0.4298 -0.4277 + -0.4143 + -- Virtual -- + 0.5969 0.6147 0.6391 0.6816 0.6901 0.7199 0.7454 0.7507 + 0.7727 0.7866 0.7919 0.8178 0.8477 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176759 + 2 C -0.096581 + 3 C -0.096581 + 4 C -0.176759 + 5 H 0.057080 + 6 H 0.056163 + 7 H 0.056237 + 8 H 0.052034 + 9 H 0.051825 + 10 H 0.051825 + 11 H 0.052034 + 12 H 0.056237 + 13 H 0.057080 + 14 H 0.056163 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0137 + Tot 0.0137 + Quadrupole Moments (Debye-Ang) + XX -26.9937 XY -0.2813 YY -27.0008 + XZ 0.0000 YZ 0.0000 ZZ -26.5332 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3247 XYZ 0.3434 + YYZ -0.3305 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.8888 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.4573 XXXY -72.9926 XXYY -81.9264 + XYYY -73.1078 YYYY -160.4718 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.6985 XYZZ -24.2387 YYZZ -36.6414 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.5034 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000352 0.0003627 -0.0003627 0.0000352 0.0000612 0.0000222 + 2 -0.0008576 0.0014508 -0.0014508 0.0008576 0.0000450 -0.0000442 + 3 -0.0018790 0.0018273 0.0018273 -0.0018790 -0.0000617 0.0000403 + 7 8 9 10 11 12 + 1 -0.0000162 0.0001027 0.0000414 -0.0000414 -0.0001027 0.0000162 + 2 -0.0000412 0.0001100 0.0000143 -0.0000143 -0.0001100 0.0000412 + 3 0.0000260 -0.0000319 0.0000789 0.0000789 -0.0000319 0.0000260 + 13 14 + 1 -0.0000612 -0.0000222 + 2 -0.0000450 0.0000442 + 3 -0.0000617 0.0000403 + Max gradient component = 1.879E-03 + RMS gradient = 6.863E-04 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5582376156 1.0930103708 -0.2310585111 + 2 C 0.7694609731 -0.1149600967 0.3121024654 + 3 C -0.7694549423 0.1149825023 0.3121004488 + 4 C -1.5582317700 -1.0929987315 -0.2310363141 + 5 H 2.6258018596 0.8937441854 -0.2087968014 + 6 H 1.3659641398 1.9808137647 0.3643943951 + 7 H 1.2728406577 1.3045039542 -1.2572024412 + 8 H 1.1071854844 -0.3421119303 1.3209379349 + 9 H 1.0057371117 -0.9824760842 -0.3006272682 + 10 H -1.0057312898 0.9824863440 -0.3006464001 + 11 H -1.1071791097 0.3421543331 1.3209315306 + 12 H -1.2728351620 -1.3045126552 -1.2571761492 + 13 H -2.6257960064 -0.8937321050 -0.2087781903 + 14 H -1.3659580911 -1.9807903222 0.3644341244 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462063689 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003019 0.020311 0.078932 0.083289 0.083834 0.111509 + 0.125898 0.160161 0.179005 0.193118 0.257002 0.285326 + 0.346812 0.351761 0.352102 0.352737 0.359269 0.585848 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000251 + Step Taken. Stepsize is 0.022942 + + Maximum Tolerance Cnvgd? + Gradient 0.000416 0.000300 NO + Displacement 0.014855 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.024067 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5582613768 1.0926279514 -0.2310107854 + 2 C 0.7692876337 -0.1152318394 0.3122112132 + 3 C -0.7692816028 0.1152542472 0.3122091911 + 4 C -1.5582555312 -1.0926163113 -0.2309885960 + 5 H 2.6260367200 0.8951321415 -0.2039538578 + 6 H 1.3621920504 1.9817179155 0.3612857279 + 7 H 1.2765821393 1.3009854542 -1.2588240355 + 8 H 1.1066818714 -0.3430690441 1.3210092139 + 9 H 1.0051193215 -0.9825678051 -0.3009676736 + 10 H -1.0051134997 0.9825780582 -0.3009868076 + 11 H -1.1066754967 0.3431114483 1.3210027904 + 12 H -1.2765766442 -1.3009941873 -1.2587978119 + 13 H -2.6260308651 -0.8951199651 -0.2039352191 + 14 H -1.3621860027 -1.9816945346 0.3613254739 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.27536711 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541588 + C ( 3) 2.582209 1.555737 + C ( 4) 3.806307 2.582209 1.541588 + H ( 5) 1.086223 2.175955 3.521764 4.632513 + H ( 6) 1.086158 2.179712 2.833598 4.281511 1.759962 + H ( 7) 1.085890 2.175125 2.838954 3.849945 1.760254 1.759398 + H ( 8) 2.161924 1.087850 2.178756 3.173706 2.483363 2.528041 + H ( 9) 2.148790 1.088061 2.174787 2.566690 2.482447 3.058279 + H ( 10) 2.566690 2.174787 1.088061 2.148790 3.633499 2.653492 + H ( 11) 3.173706 2.178756 1.087850 2.161924 4.069811 3.114706 + H ( 12) 3.849945 2.838954 2.175125 1.085890 4.600658 4.512646 + H ( 13) 4.632513 3.521764 2.175955 1.086223 5.548803 4.949908 + H ( 14) 4.281511 2.833598 2.179712 1.086158 4.949908 4.809457 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063874 + H ( 9) 2.491144 1.746449 + H ( 10) 2.494989 2.974540 2.811198 + H ( 11) 3.640460 2.317282 2.974540 1.746449 + H ( 12) 3.645397 3.640460 2.494989 2.491144 3.063874 + H ( 13) 4.600658 4.069811 3.633499 2.482447 2.483363 1.760254 + H ( 14) 4.512646 3.114706 2.653492 3.058279 2.528041 1.759398 + H ( 13) + H ( 14) 1.759962 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000136 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3323189283 1.82e-01 + 2 -155.4374156587 1.09e-02 + 3 -155.4605588446 2.83e-03 + 4 -155.4620457467 3.31e-04 + 5 -155.4620652047 1.84e-05 + 6 -155.4620652724 3.37e-06 + 7 -155.4620652744 3.62e-07 + 8 -155.4620652744 5.46e-08 + 9 -155.4620652744 6.67e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.30s wall 1.00s + SCF energy in the final basis set = -155.4620652744 + Total energy in the final basis set = -155.4620652744 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0371 -11.0318 -11.0318 -1.0252 -0.9424 -0.8281 -0.7580 + -0.6037 -0.5609 -0.5533 -0.5266 -0.4814 -0.4760 -0.4298 -0.4277 + -0.4143 + -- Virtual -- + 0.5971 0.6148 0.6390 0.6815 0.6899 0.7198 0.7455 0.7508 + 0.7729 0.7866 0.7919 0.8177 0.8479 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176756 + 2 C -0.096578 + 3 C -0.096578 + 4 C -0.176756 + 5 H 0.057075 + 6 H 0.056158 + 7 H 0.056245 + 8 H 0.052037 + 9 H 0.051819 + 10 H 0.051819 + 11 H 0.052037 + 12 H 0.056245 + 13 H 0.057075 + 14 H 0.056158 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0134 + Tot 0.0134 + Quadrupole Moments (Debye-Ang) + XX -26.9961 XY -0.2813 YY -27.0005 + XZ 0.0000 YZ 0.0000 ZZ -26.5323 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3180 XYZ 0.3375 + YYZ -0.3321 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9015 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.4311 XXXY -72.9441 XXYY -81.9178 + XYYY -73.0848 YYYY -160.3867 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.6940 XYZZ -24.2318 YYZZ -36.6477 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.4899 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000686 0.0002559 -0.0002559 0.0000686 0.0000513 0.0000018 + 2 -0.0008434 0.0014746 -0.0014746 0.0008433 0.0000403 -0.0000306 + 3 -0.0019626 0.0019275 0.0019275 -0.0019626 -0.0000298 0.0000203 + 7 8 9 10 11 12 + 1 0.0000058 0.0000545 0.0000082 -0.0000082 -0.0000545 -0.0000058 + 2 -0.0000331 0.0000580 0.0000195 -0.0000195 -0.0000580 0.0000331 + 3 0.0000170 -0.0000120 0.0000396 0.0000396 -0.0000120 0.0000170 + 13 14 + 1 -0.0000513 -0.0000018 + 2 -0.0000403 0.0000306 + 3 -0.0000298 0.0000203 + Max gradient component = 1.963E-03 + RMS gradient = 7.084E-04 + Gradient time: CPU 1.25 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5582613768 1.0926279514 -0.2310107854 + 2 C 0.7692876337 -0.1152318394 0.3122112132 + 3 C -0.7692816028 0.1152542472 0.3122091911 + 4 C -1.5582555312 -1.0926163113 -0.2309885960 + 5 H 2.6260367200 0.8951321415 -0.2039538578 + 6 H 1.3621920504 1.9817179155 0.3612857279 + 7 H 1.2765821393 1.3009854542 -1.2588240355 + 8 H 1.1066818714 -0.3430690441 1.3210092139 + 9 H 1.0051193215 -0.9825678051 -0.3009676736 + 10 H -1.0051134997 0.9825780582 -0.3009868076 + 11 H -1.1066754967 0.3431114483 1.3210027904 + 12 H -1.2765766442 -1.3009941873 -1.2587978119 + 13 H -2.6260308651 -0.8951199651 -0.2039352191 + 14 H -1.3621860027 -1.9816945346 0.3613254739 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462065274 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002999 0.019268 0.078843 0.083240 0.083833 0.109991 + 0.124367 0.160198 0.177922 0.193348 0.256173 0.285764 + 0.346394 0.351936 0.352251 0.352757 0.359261 0.472984 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000054 + Step Taken. Stepsize is 0.006172 + + Maximum Tolerance Cnvgd? + Gradient 0.000234 0.000300 YES + Displacement 0.004565 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005715 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5579901727 1.0925057178 -0.2309476005 + 2 C 0.7691884536 -0.1154062263 0.3123451068 + 3 C -0.7691824227 0.1154286367 0.3123430812 + 4 C -1.5579843271 -1.0924940764 -0.2309254136 + 5 H 2.6257421706 0.8952308531 -0.2029023230 + 6 H 1.3612173420 1.9819590515 0.3605997529 + 7 H 1.2769709637 1.3001929320 -1.2590962346 + 8 H 1.1064486337 -0.3438568242 1.3210421926 + 9 H 1.0047951921 -0.9825233296 -0.3012910764 + 10 H -1.0047893704 0.9825335763 -0.3013102096 + 11 H -1.1064422590 0.3438992290 1.3210357534 + 12 H -1.2769654687 -1.3002016706 -1.2590700266 + 13 H -2.6257363154 -0.8952186558 -0.2028836824 + 14 H -1.3612112946 -1.9819356842 0.3606395033 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.28302554 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541566 + C ( 3) 2.581778 1.555593 + C ( 4) 3.805722 2.581778 1.541566 + H ( 5) 1.086185 2.175697 3.521233 4.631998 + H ( 6) 1.086175 2.179855 2.832820 4.280643 1.759982 + H ( 7) 1.085908 2.175130 2.838984 3.849553 1.760319 1.759351 + H ( 8) 2.162337 1.087844 2.178625 3.173053 2.483143 2.529185 + H ( 9) 2.148655 1.088096 2.174636 2.566103 2.482561 3.058315 + H ( 10) 2.566103 2.174636 1.088096 2.148655 3.632914 2.652351 + H ( 11) 3.173053 2.178625 1.087844 2.162337 4.068852 3.113683 + H ( 12) 3.849553 2.838984 2.175130 1.085908 4.600711 4.511753 + H ( 13) 4.631998 3.521233 2.175697 1.086185 5.548309 4.948885 + H ( 14) 4.280643 2.832820 2.179855 1.086175 4.948885 4.808750 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064162 + H ( 9) 2.490434 1.746480 + H ( 10) 2.494933 2.974671 2.810672 + H ( 11) 3.640362 2.317303 2.974671 1.746480 + H ( 12) 3.644810 3.640362 2.494933 2.490434 3.064162 + H ( 13) 4.600711 4.068852 3.632914 2.482561 2.483143 1.760319 + H ( 14) 4.511753 3.113683 2.652351 3.058315 2.529185 1.759351 + H ( 13) + H ( 14) 1.759982 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000136 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3325522502 1.82e-01 + 2 -155.4374182793 1.09e-02 + 3 -155.4605593468 2.83e-03 + 4 -155.4620460612 3.31e-04 + 5 -155.4620655056 1.83e-05 + 6 -155.4620655734 3.36e-06 + 7 -155.4620655753 3.62e-07 + 8 -155.4620655754 5.48e-08 + 9 -155.4620655754 6.68e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.26s wall 0.00s + SCF energy in the final basis set = -155.4620655754 + Total energy in the final basis set = -155.4620655754 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0253 -0.9424 -0.8281 -0.7580 + -0.6037 -0.5608 -0.5533 -0.5266 -0.4815 -0.4760 -0.4298 -0.4277 + -0.4142 + -- Virtual -- + 0.5972 0.6148 0.6389 0.6815 0.6899 0.7198 0.7455 0.7508 + 0.7729 0.7866 0.7919 0.8177 0.8479 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176754 + 2 C -0.096571 + 3 C -0.096571 + 4 C -0.176754 + 5 H 0.057070 + 6 H 0.056153 + 7 H 0.056250 + 8 H 0.052043 + 9 H 0.051808 + 10 H 0.051808 + 11 H 0.052043 + 12 H 0.056250 + 13 H 0.057070 + 14 H 0.056153 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0132 + Tot 0.0132 + Quadrupole Moments (Debye-Ang) + XX -26.9983 XY -0.2821 YY -27.0001 + XZ 0.0000 YZ 0.0000 ZZ -26.5316 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3176 XYZ 0.3358 + YYZ -0.3339 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9081 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.3511 XXXY -72.9194 XXYY -81.9025 + XYYY -73.0557 YYYY -160.3612 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.6789 XYZZ -24.2247 YYZZ -36.6477 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.4891 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001173 0.0002494 -0.0002494 0.0001173 0.0000058 -0.0000029 + 2 -0.0008450 0.0014735 -0.0014735 0.0008449 0.0000058 -0.0000031 + 3 -0.0020171 0.0020165 0.0020165 -0.0020171 -0.0000016 0.0000057 + 7 8 9 10 11 12 + 1 0.0000005 0.0000143 0.0000077 -0.0000077 -0.0000143 -0.0000005 + 2 -0.0000092 0.0000109 0.0000025 -0.0000025 -0.0000109 0.0000092 + 3 0.0000008 -0.0000087 0.0000044 0.0000044 -0.0000087 0.0000008 + 13 14 + 1 -0.0000058 0.0000029 + 2 -0.0000058 0.0000031 + 3 -0.0000016 0.0000057 + Max gradient component = 2.017E-03 + RMS gradient = 7.269E-04 + Gradient time: CPU 1.43 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5579901727 1.0925057178 -0.2309476005 + 2 C 0.7691884536 -0.1154062263 0.3123451068 + 3 C -0.7691824227 0.1154286367 0.3123430812 + 4 C -1.5579843271 -1.0924940764 -0.2309254136 + 5 H 2.6257421706 0.8952308531 -0.2029023230 + 6 H 1.3612173420 1.9819590515 0.3605997529 + 7 H 1.2769709637 1.3001929320 -1.2590962346 + 8 H 1.1064486337 -0.3438568242 1.3210421926 + 9 H 1.0047951921 -0.9825233296 -0.3012910764 + 10 H -1.0047893704 0.9825335763 -0.3013102096 + 11 H -1.1064422590 0.3438992290 1.3210357534 + 12 H -1.2769654687 -1.3002016706 -1.2590700266 + 13 H -2.6257363154 -0.8952186558 -0.2028836824 + 14 H -1.3612112946 -1.9819356842 0.3606395033 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462065575 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003314 0.018117 0.078788 0.083161 0.083840 0.106953 + 0.124614 0.160598 0.176460 0.193334 0.258393 0.287958 + 0.343142 0.351977 0.352405 0.352772 0.359077 0.410009 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000003 + Step Taken. Stepsize is 0.001191 + + Maximum Tolerance Cnvgd? + Gradient 0.000066 0.000300 YES + Displacement 0.000926 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541566 + C ( 3) 2.581778 1.555593 + C ( 4) 3.805722 2.581778 1.541566 + H ( 5) 1.086185 2.175697 3.521233 4.631998 + H ( 6) 1.086175 2.179855 2.832820 4.280643 1.759982 + H ( 7) 1.085908 2.175130 2.838984 3.849553 1.760319 1.759351 + H ( 8) 2.162337 1.087844 2.178625 3.173053 2.483143 2.529185 + H ( 9) 2.148655 1.088096 2.174636 2.566103 2.482561 3.058315 + H ( 10) 2.566103 2.174636 1.088096 2.148655 3.632914 2.652351 + H ( 11) 3.173053 2.178625 1.087844 2.162337 4.068852 3.113683 + H ( 12) 3.849553 2.838984 2.175130 1.085908 4.600711 4.511753 + H ( 13) 4.631998 3.521233 2.175697 1.086185 5.548309 4.948885 + H ( 14) 4.280643 2.832820 2.179855 1.086175 4.948885 4.808750 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064162 + H ( 9) 2.490434 1.746480 + H ( 10) 2.494933 2.974671 2.810672 + H ( 11) 3.640362 2.317303 2.974671 1.746480 + H ( 12) 3.644810 3.640362 2.494933 2.490434 3.064162 + H ( 13) 4.600711 4.068852 3.632914 2.482561 2.483143 1.760319 + H ( 14) 4.511753 3.113683 2.652351 3.058315 2.529185 1.759351 + H ( 13) + H ( 14) 1.759982 + + Final energy is -155.462065575377 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5579901727 1.0925057178 -0.2309476005 + 2 C 0.7691884536 -0.1154062263 0.3123451068 + 3 C -0.7691824227 0.1154286367 0.3123430812 + 4 C -1.5579843271 -1.0924940764 -0.2309254136 + 5 H 2.6257421706 0.8952308531 -0.2029023230 + 6 H 1.3612173420 1.9819590515 0.3605997529 + 7 H 1.2769709637 1.3001929320 -1.2590962346 + 8 H 1.1064486337 -0.3438568242 1.3210421926 + 9 H 1.0047951921 -0.9825233296 -0.3012910764 + 10 H -1.0047893704 0.9825335763 -0.3013102096 + 11 H -1.1064422590 0.3438992290 1.3210357534 + 12 H -1.2769654687 -1.3002016706 -1.2590700266 + 13 H -2.6257363154 -0.8952186558 -0.2028836824 + 14 H -1.3612112946 -1.9819356842 0.3606395033 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087844 +H 1 1.088096 2 106.764523 +C 1 1.541566 2 109.432820 3 -117.064977 0 +H 4 1.085908 1 110.556227 2 176.673650 0 +H 4 1.086175 1 110.916760 2 -63.311848 0 +H 4 1.086185 1 110.584802 2 56.767253 0 +C 1 1.555593 2 109.740314 3 118.484121 0 +H 8 1.087844 1 109.740314 2 19.782332 0 +H 8 1.088096 1 109.413745 2 136.615130 0 +C 8 1.541566 1 112.938956 2 -102.608843 0 +H 11 1.085908 8 110.556227 1 -60.763281 0 +H 11 1.086175 8 110.916760 1 59.251222 0 +H 11 1.086185 8 110.584802 1 179.330322 0 +$end + +PES scan, value: 135.0000 energy: -155.4620655754 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541566 + C ( 3) 2.581778 1.555593 + C ( 4) 3.805722 2.581778 1.541566 + H ( 5) 1.086185 2.175697 3.521233 4.631998 + H ( 6) 1.086175 2.179855 2.832820 4.280643 1.759982 + H ( 7) 1.085908 2.175130 2.838984 3.849553 1.760319 1.759351 + H ( 8) 2.162337 1.087844 2.178625 3.173053 2.483143 2.529185 + H ( 9) 2.148655 1.088096 2.174636 2.566103 2.482561 3.058315 + H ( 10) 2.566103 2.174636 1.088096 2.148655 3.632914 2.652351 + H ( 11) 3.173053 2.178625 1.087844 2.162337 4.068852 3.113683 + H ( 12) 3.849553 2.838984 2.175130 1.085908 4.600711 4.511753 + H ( 13) 4.631998 3.521233 2.175697 1.086185 5.548309 4.948885 + H ( 14) 4.280643 2.832820 2.179855 1.086175 4.948885 4.808750 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064162 + H ( 9) 2.490434 1.746480 + H ( 10) 2.494933 2.974671 2.810672 + H ( 11) 3.640362 2.317303 2.974671 1.746480 + H ( 12) 3.644810 3.640362 2.494933 2.490434 3.064162 + H ( 13) 4.600711 4.068852 3.632914 2.482561 2.483143 1.760319 + H ( 14) 4.511753 3.113683 2.652351 3.058315 2.529185 1.759351 + H ( 13) + H ( 14) 1.759982 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000136 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3325522366 1.82e-01 + 2 -155.4374182657 1.09e-02 + 3 -155.4605593331 2.83e-03 + 4 -155.4620460476 3.31e-04 + 5 -155.4620654920 1.83e-05 + 6 -155.4620655598 3.36e-06 + 7 -155.4620655617 3.62e-07 + 8 -155.4620655618 5.48e-08 + 9 -155.4620655618 6.68e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.31s wall 1.00s + SCF energy in the final basis set = -155.4620655618 + Total energy in the final basis set = -155.4620655618 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0253 -0.9424 -0.8281 -0.7580 + -0.6037 -0.5608 -0.5533 -0.5266 -0.4815 -0.4760 -0.4298 -0.4277 + -0.4142 + -- Virtual -- + 0.5972 0.6148 0.6389 0.6815 0.6899 0.7198 0.7455 0.7508 + 0.7729 0.7866 0.7919 0.8177 0.8479 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176754 + 2 C -0.096571 + 3 C -0.096571 + 4 C -0.176754 + 5 H 0.057070 + 6 H 0.056153 + 7 H 0.056250 + 8 H 0.052043 + 9 H 0.051808 + 10 H 0.051808 + 11 H 0.052043 + 12 H 0.056250 + 13 H 0.057070 + 14 H 0.056153 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0132 + Tot 0.0132 + Quadrupole Moments (Debye-Ang) + XX -26.9983 XY -0.2821 YY -27.0001 + XZ 0.0000 YZ 0.0000 ZZ -26.5316 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3176 XYZ 0.3358 + YYZ -0.3339 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9081 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.3511 XXXY -72.9194 XXYY -81.9025 + XYYY -73.0557 YYYY -160.3612 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.6789 XYZZ -24.2247 YYZZ -36.6477 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.4891 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001173 0.0002494 -0.0002494 0.0001173 0.0000058 -0.0000029 + 2 -0.0008450 0.0014735 -0.0014735 0.0008449 0.0000058 -0.0000031 + 3 -0.0020171 0.0020165 0.0020165 -0.0020171 -0.0000016 0.0000057 + 7 8 9 10 11 12 + 1 0.0000005 0.0000143 0.0000077 -0.0000077 -0.0000143 -0.0000005 + 2 -0.0000092 0.0000109 0.0000025 -0.0000025 -0.0000109 0.0000092 + 3 0.0000008 -0.0000087 0.0000044 0.0000044 -0.0000087 0.0000008 + 13 14 + 1 -0.0000058 0.0000029 + 2 -0.0000058 0.0000031 + 3 -0.0000016 0.0000057 + Max gradient component = 2.017E-03 + RMS gradient = 7.269E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5579901727 1.0925057178 -0.2309476005 + 2 C 0.7691884536 -0.1154062263 0.3123451068 + 3 C -0.7691824227 0.1154286367 0.3123430812 + 4 C -1.5579843271 -1.0924940764 -0.2309254136 + 5 H 2.6257421706 0.8952308531 -0.2029023230 + 6 H 1.3612173420 1.9819590515 0.3605997529 + 7 H 1.2769709637 1.3001929320 -1.2590962346 + 8 H 1.1064486337 -0.3438568242 1.3210421926 + 9 H 1.0047951921 -0.9825233296 -0.3012910764 + 10 H -1.0047893704 0.9825335763 -0.3013102096 + 11 H -1.1064422590 0.3438992290 1.3210357534 + 12 H -1.2769654687 -1.3002016706 -1.2590700266 + 13 H -2.6257363154 -0.8952186558 -0.2028836824 + 14 H -1.3612112946 -1.9819356842 0.3606395033 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462065562 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 150.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053595 0.078289 0.083225 + 0.083225 0.083491 0.083491 0.103918 0.121249 0.132305 + 0.160000 0.160000 0.160000 0.160000 0.160000 0.219526 + 0.219527 0.271811 0.283806 0.283806 0.350337 0.350337 + 0.350630 0.350630 0.352572 0.352572 0.352585 0.352585 + 0.352899 0.352899 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03315920 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03319529 + Step Taken. Stepsize is 0.253391 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253391 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.859732 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5850616509 1.1222676989 -0.1763038372 + 2 C 0.7668481628 -0.1297318315 0.1972392281 + 3 C -0.7668421712 0.1297519602 0.1972369178 + 4 C -1.5850557866 -1.1222549743 -0.1762810512 + 5 H 2.6495125217 0.9168749995 -0.1089040579 + 6 H 1.3556591350 1.9485982949 0.4902724983 + 7 H 1.3621381437 1.4343993418 -1.1922182721 + 8 H 1.1010028628 -0.3627182355 1.2059411861 + 9 H 0.9803183263 -1.0026508436 -0.4162779247 + 10 H -0.9803125438 1.0026588110 -0.4162974652 + 11 H -1.1009965273 0.3627583588 1.2059343712 + 12 H -1.3621326259 -1.4344067547 -1.1921893749 + 13 H -2.6495066344 -0.9168609390 -0.1088849802 + 14 H -1.3556530433 -1.9485723572 0.4903115855 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.12187237 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541594 + C ( 3) 2.579936 1.555486 + C ( 4) 3.884267 2.579936 1.541594 + H ( 5) 1.086179 2.175669 3.519199 4.700442 + H ( 6) 1.086173 2.179914 2.810531 4.303747 1.759978 + H ( 7) 1.085911 2.175194 2.857490 4.031695 1.760322 1.759323 + H ( 8) 2.085689 1.087852 2.179187 3.114859 2.400845 2.432944 + H ( 9) 2.222292 1.088099 2.170554 2.579350 2.562278 3.110078 + H ( 10) 2.579350 2.170554 1.088099 2.222292 3.643828 2.678327 + H ( 11) 3.114859 2.179187 1.087852 2.085689 4.012750 3.010352 + H ( 12) 4.031695 2.857490 2.175194 1.085911 4.774445 4.654223 + H ( 13) 4.700442 3.519199 2.175669 1.086179 5.607334 4.960968 + H ( 14) 4.303747 2.810531 2.179914 1.086173 4.960968 4.747542 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.008154 + H ( 9) 2.585940 1.748048 + H ( 10) 2.505100 2.971159 2.804521 + H ( 11) 3.600914 2.318430 2.971159 1.748048 + H ( 12) 3.956223 3.600914 2.505100 2.585940 3.008154 + H ( 13) 4.774445 4.012750 3.643828 2.562278 2.400845 1.760322 + H ( 14) 4.654223 3.010352 2.678327 3.110078 2.432944 1.759323 + H ( 13) + H ( 14) 1.759978 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3344982672 1.82e-01 + 2 -155.4341136831 1.09e-02 + 3 -155.4572627890 2.82e-03 + 4 -155.4587495405 3.28e-04 + 5 -155.4587686136 1.85e-05 + 6 -155.4587686826 3.41e-06 + 7 -155.4587686846 4.01e-07 + 8 -155.4587686847 6.63e-08 + 9 -155.4587686847 7.37e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4587686847 + Total energy in the final basis set = -155.4587686847 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0370 -11.0366 -11.0320 -11.0320 -1.0254 -0.9433 -0.8272 -0.7580 + -0.6043 -0.5608 -0.5530 -0.5291 -0.4861 -0.4691 -0.4356 -0.4191 + -0.4153 + -- Virtual -- + 0.5993 0.6025 0.6515 0.6798 0.6834 0.7218 0.7423 0.7500 + 0.7698 0.7925 0.7926 0.8264 0.8411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176891 + 2 C -0.097116 + 3 C -0.097116 + 4 C -0.176891 + 5 H 0.057312 + 6 H 0.057989 + 7 H 0.054387 + 8 H 0.050538 + 9 H 0.053781 + 10 H 0.053781 + 11 H 0.050538 + 12 H 0.054387 + 13 H 0.057312 + 14 H 0.057989 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0695 + Tot 0.0695 + Quadrupole Moments (Debye-Ang) + XX -26.9878 XY -0.2358 YY -26.8781 + XZ 0.0000 YZ 0.0000 ZZ -26.6334 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.4701 XYZ 0.4553 + YYZ 0.0777 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.4644 + Hexadecapole Moments (Debye-Ang^3) + XXXX -313.5101 XXXY -76.1989 XXYY -84.3794 + XYYY -76.6754 YYYY -167.8377 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.6522 XYZZ -24.9851 YYZZ -35.9116 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -53.9334 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003548 0.0005600 -0.0005600 -0.0003548 0.0000855 0.0013407 + 2 0.0036176 -0.0057191 0.0057187 -0.0036173 0.0000055 0.0017897 + 3 0.0144435 -0.0185703 -0.0185704 0.0144436 0.0000122 -0.0008104 + 7 8 9 10 11 12 + 1 -0.0013703 0.0065153 -0.0064647 0.0064647 -0.0065153 0.0013703 + 2 -0.0021024 0.0098924 -0.0067808 0.0067810 -0.0098925 0.0021024 + 3 0.0004124 -0.0012145 0.0057271 0.0057270 -0.0012143 0.0004123 + 13 14 + 1 -0.0000855 -0.0013407 + 2 -0.0000055 -0.0017897 + 3 0.0000122 -0.0008103 + Max gradient component = 1.857E-02 + RMS gradient = 6.452E-03 + Gradient time: CPU 1.45 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5850616509 1.1222676989 -0.1763038372 + 2 C 0.7668481628 -0.1297318315 0.1972392281 + 3 C -0.7668421712 0.1297519602 0.1972369178 + 4 C -1.5850557866 -1.1222549743 -0.1762810512 + 5 H 2.6495125217 0.9168749995 -0.1089040579 + 6 H 1.3556591350 1.9485982949 0.4902724983 + 7 H 1.3621381437 1.4343993418 -1.1922182721 + 8 H 1.1010028628 -0.3627182355 1.2059411861 + 9 H 0.9803183263 -1.0026508436 -0.4162779247 + 10 H -0.9803125438 1.0026588110 -0.4162974652 + 11 H -1.1009965273 0.3627583588 1.2059343712 + 12 H -1.3621326259 -1.4344067547 -1.1921893749 + 13 H -2.6495066344 -0.9168609390 -0.1088849802 + 14 H -1.3556530433 -1.9485723572 0.4903115855 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458768685 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 149.518 150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 26 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.931877 0.045000 0.061632 0.078290 0.083225 0.083282 + 0.083491 0.083865 0.103918 0.132305 0.147593 0.160000 + 0.185048 0.220290 0.271919 0.283878 0.350337 0.350416 + 0.351113 0.352572 0.352573 0.352585 0.352657 0.352899 + 0.353120 1.083361 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00055356 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00404181 + Step Taken. Stepsize is 0.168178 + + Maximum Tolerance Cnvgd? + Gradient 0.026535 0.000300 NO + Displacement 0.128099 0.001200 NO + Energy change 0.003297 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.180616 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5855573718 1.1212462128 -0.1749985450 + 2 C 0.7658729673 -0.1320769142 0.1933069503 + 3 C -0.7658669770 0.1320969650 0.1933045932 + 4 C -1.5855515071 -1.1212334623 -0.1749757791 + 5 H 2.6495980658 0.9168629827 -0.0998170821 + 6 H 1.3443561122 1.9339053731 0.5032239002 + 7 H 1.3760247270 1.4522099447 -1.1885164510 + 8 H 1.0717256384 -0.3953454332 1.2048125958 + 9 H 1.0060759468 -0.9838036074 -0.4382624083 + 10 H -1.0060701719 0.9838111390 -0.4382815664 + 11 H -1.0717193033 0.3953855342 1.2048051242 + 12 H -1.3760192079 -1.4522172841 -1.1884871960 + 13 H -2.6495921754 -0.9168487421 -0.0997980047 + 14 H -1.3443500161 -1.9338791787 0.5032626923 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.11633852 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542190 + C ( 3) 2.577452 1.554354 + C ( 4) 3.883896 2.577452 1.542190 + H ( 5) 1.086097 2.175917 3.516700 4.700636 + H ( 6) 1.085624 2.167712 2.792061 4.286979 1.761162 + H ( 7) 1.086582 2.188992 2.870510 4.052260 1.758935 1.759267 + H ( 8) 2.113753 1.089036 2.162889 3.080885 2.431796 2.447849 + H ( 9) 2.199168 1.087205 2.187211 2.608590 2.535398 3.084454 + H ( 10) 2.608590 2.187211 1.087205 2.199168 3.671914 2.704370 + H ( 11) 3.080885 2.162889 1.089036 2.113753 3.977710 2.949013 + H ( 12) 4.052260 2.870510 2.188992 1.086582 4.796180 4.661347 + H ( 13) 4.700636 3.516700 2.175917 1.086097 5.607487 4.943891 + H ( 14) 4.286979 2.792061 2.167712 1.085624 4.943891 4.710509 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.038763 + H ( 9) 2.575637 1.746507 + H ( 10) 2.540989 2.986481 2.814292 + H ( 11) 3.582781 2.284647 2.986481 1.746507 + H ( 12) 4.001180 3.582781 2.540989 2.575637 3.038763 + H ( 13) 4.796180 3.977710 3.671914 2.535398 2.431796 1.758935 + H ( 14) 4.661347 2.949013 2.704370 3.084454 2.447849 1.759267 + H ( 13) + H ( 14) 1.761162 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000163 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3323754250 1.82e-01 + 2 -155.4367012100 1.09e-02 + 3 -155.4598559529 2.83e-03 + 4 -155.4613424198 3.32e-04 + 5 -155.4613619374 1.84e-05 + 6 -155.4613620053 3.41e-06 + 7 -155.4613620073 3.57e-07 + 8 -155.4613620073 5.48e-08 + 9 -155.4613620073 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4613620073 + Total energy in the final basis set = -155.4613620073 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0318 -11.0318 -1.0254 -0.9428 -0.8274 -0.7582 + -0.6039 -0.5595 -0.5542 -0.5278 -0.4840 -0.4718 -0.4347 -0.4233 + -0.4142 + -- Virtual -- + 0.6035 0.6070 0.6450 0.6823 0.6846 0.7200 0.7437 0.7487 + 0.7687 0.7918 0.7943 0.8210 0.8418 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177020 + 2 C -0.096295 + 3 C -0.096295 + 4 C -0.177020 + 5 H 0.057151 + 6 H 0.057169 + 7 H 0.055260 + 8 H 0.050683 + 9 H 0.053052 + 10 H 0.053052 + 11 H 0.050683 + 12 H 0.055260 + 13 H 0.057151 + 14 H 0.057169 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0646 + Tot 0.0646 + Quadrupole Moments (Debye-Ang) + XX -27.0145 XY -0.2825 YY -26.9464 + XZ 0.0000 YZ 0.0000 ZZ -26.5596 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.2772 XYZ 0.3182 + YYZ 0.0019 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.3839 + Hexadecapole Moments (Debye-Ang^3) + XXXX -313.6893 XXXY -76.1674 XXYY -84.4256 + XYYY -76.6811 YYYY -168.1829 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.6114 XYZZ -24.8700 YYZZ -35.6496 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -53.8326 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001012 -0.0004828 0.0004828 -0.0001012 -0.0000391 -0.0002780 + 2 0.0021412 -0.0059074 0.0059072 -0.0021410 -0.0001542 -0.0002624 + 3 0.0066833 -0.0120206 -0.0120207 0.0066834 -0.0003066 -0.0001153 + 7 8 9 10 11 12 + 1 0.0003949 0.0026496 -0.0020028 0.0020028 -0.0026496 -0.0003949 + 2 0.0002834 0.0061622 -0.0039791 0.0039792 -0.0061622 -0.0002834 + 3 -0.0002768 0.0010780 0.0049581 0.0049580 0.0010782 -0.0002768 + 13 14 + 1 0.0000391 0.0002780 + 2 0.0001542 0.0002624 + 3 -0.0003066 -0.0001153 + Max gradient component = 1.202E-02 + RMS gradient = 3.904E-03 + Gradient time: CPU 1.31 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5855573718 1.1212462128 -0.1749985450 + 2 C 0.7658729673 -0.1320769142 0.1933069503 + 3 C -0.7658669770 0.1320969650 0.1933045932 + 4 C -1.5855515071 -1.1212334623 -0.1749757791 + 5 H 2.6495980658 0.9168629827 -0.0998170821 + 6 H 1.3443561122 1.9339053731 0.5032239002 + 7 H 1.3760247270 1.4522099447 -1.1885164510 + 8 H 1.0717256384 -0.3953454332 1.2048125958 + 9 H 1.0060759468 -0.9838036074 -0.4382624083 + 10 H -1.0060701719 0.9838111390 -0.4382815664 + 11 H -1.0717193033 0.3953855342 1.2048051242 + 12 H -1.3760192079 -1.4522172841 -1.1884871960 + 13 H -2.6495921754 -0.9168487421 -0.0997980047 + 14 H -1.3443500161 -1.9338791787 0.5032626923 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461362007 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 149.998 150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.913178 0.032601 0.045001 0.078294 0.083225 0.083303 + 0.083491 0.084189 0.103891 0.128468 0.159992 0.160000 + 0.207013 0.233378 0.271721 0.285018 0.350437 0.351849 + 0.352572 0.352573 0.352585 0.352721 0.358053 1.113642 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000020 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00314921 + Step Taken. Stepsize is 0.290321 + + Maximum Tolerance Cnvgd? + Gradient 0.008641 0.000300 NO + Displacement 0.198918 0.001200 NO + Energy change -0.002593 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.240476 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5853094185 1.1235778830 -0.1660454597 + 2 C 0.7653675366 -0.1285949502 0.2012824950 + 3 C -0.7653615436 0.1286151591 0.2012802067 + 4 C -1.5853035507 -1.1235649551 -0.1660226477 + 5 H 2.6497884765 0.9155041011 -0.1078863080 + 6 H 1.3614445111 1.9353557898 0.5200929101 + 7 H 1.3564317533 1.4580932720 -1.1733629311 + 8 H 1.0534962253 -0.4497369398 1.2003521943 + 9 H 1.0211299187 -0.9416421168 -0.4746839353 + 10 H -1.0211241561 0.9416489265 -0.4747022525 + 11 H -1.0534898917 0.4497769523 1.2003436383 + 12 H -1.3564262291 -1.4581003111 -1.1733335661 + 13 H -2.6497825889 -0.9154900204 -0.1078672573 + 14 H -1.3614384093 -1.9353292610 0.5201317368 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.14731942 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541159 + C ( 3) 2.578863 1.552188 + C ( 4) 3.886185 2.578863 1.541159 + H ( 5) 1.086183 2.176412 3.518242 4.700765 + H ( 6) 1.086225 2.171829 2.808782 4.302450 1.759058 + H ( 7) 1.085806 2.180960 2.856425 4.041473 1.761367 1.759431 + H ( 8) 2.150625 1.088251 2.154270 3.047013 2.474575 2.499250 + H ( 9) 2.163028 1.087838 2.189504 2.630943 2.497211 3.063089 + H ( 10) 2.630943 2.189504 1.087838 2.163028 3.689287 2.766533 + H ( 11) 3.047013 2.154270 1.088251 2.150625 3.955078 2.915749 + H ( 12) 4.041473 2.856425 2.180960 1.085806 4.776917 4.665840 + H ( 13) 4.700765 3.518242 2.176412 1.086183 5.606959 4.961008 + H ( 14) 4.302450 2.808782 2.171829 1.086225 4.961008 4.732472 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060410 + H ( 9) 2.521767 1.746071 + H ( 10) 2.531326 3.007626 2.778055 + H ( 11) 3.529718 2.290964 3.007626 1.746071 + H ( 12) 3.982937 3.529718 2.531326 2.521767 3.060410 + H ( 13) 4.776917 3.955078 3.689287 2.497211 2.474575 1.761367 + H ( 14) 4.665840 2.915749 2.766533 3.063089 2.499250 1.759431 + H ( 13) + H ( 14) 1.759058 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000163 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3372242967 1.82e-01 + 2 -155.4387080761 1.09e-02 + 3 -155.4618769854 2.82e-03 + 4 -155.4633610833 3.32e-04 + 5 -155.4633806088 1.83e-05 + 6 -155.4633806764 3.37e-06 + 7 -155.4633806783 3.50e-07 + 8 -155.4633806784 5.43e-08 + 9 -155.4633806784 6.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4633806784 + Total energy in the final basis set = -155.4633806784 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0318 -11.0318 -1.0258 -0.9428 -0.8279 -0.7581 + -0.6056 -0.5555 -0.5547 -0.5300 -0.4829 -0.4736 -0.4317 -0.4277 + -0.4143 + -- Virtual -- + 0.6002 0.6144 0.6419 0.6832 0.6891 0.7245 0.7459 0.7492 + 0.7703 0.7887 0.7958 0.8116 0.8427 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177219 + 2 C -0.095881 + 3 C -0.095881 + 4 C -0.177219 + 5 H 0.057357 + 6 H 0.056301 + 7 H 0.056412 + 8 H 0.051262 + 9 H 0.051768 + 10 H 0.051768 + 11 H 0.051262 + 12 H 0.056412 + 13 H 0.057357 + 14 H 0.056301 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -27.0116 XY -0.2960 YY -27.0221 + XZ 0.0000 YZ 0.0000 ZZ -26.4985 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0187 XYZ 0.2589 + YYZ -0.0958 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.8137 + Hexadecapole Moments (Debye-Ang^3) + XXXX -313.3391 XXXY -76.3317 XXYY -84.4226 + XYYY -76.7017 YYYY -168.6817 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.6212 XYZZ -25.0441 YYZZ -35.5118 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -53.8823 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005249 -0.0006552 0.0006552 -0.0005249 0.0001241 -0.0002809 + 2 -0.0007629 -0.0007156 0.0007156 0.0007629 0.0002193 -0.0004333 + 3 -0.0015431 -0.0025773 -0.0025773 -0.0015431 0.0002700 0.0004558 + 7 8 9 10 11 12 + 1 0.0001562 -0.0011496 0.0015061 -0.0015061 0.0011496 -0.0001562 + 2 0.0003414 0.0019367 -0.0011426 0.0011427 -0.0019367 -0.0003414 + 3 0.0001992 0.0009031 0.0022923 0.0022923 0.0009032 0.0001992 + 13 14 + 1 -0.0001241 0.0002809 + 2 -0.0002193 0.0004333 + 3 0.0002700 0.0004558 + Max gradient component = 2.577E-03 + RMS gradient = 1.120E-03 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5853094185 1.1235778830 -0.1660454597 + 2 C 0.7653675366 -0.1285949502 0.2012824950 + 3 C -0.7653615436 0.1286151591 0.2012802067 + 4 C -1.5853035507 -1.1235649551 -0.1660226477 + 5 H 2.6497884765 0.9155041011 -0.1078863080 + 6 H 1.3614445111 1.9353557898 0.5200929101 + 7 H 1.3564317533 1.4580932720 -1.1733629311 + 8 H 1.0534962253 -0.4497369398 1.2003521943 + 9 H 1.0211299187 -0.9416421168 -0.4746839353 + 10 H -1.0211241561 0.9416489265 -0.4747022525 + 11 H -1.0534898917 0.4497769523 1.2003436383 + 12 H -1.3564262291 -1.4581003111 -1.1733335661 + 13 H -2.6497825889 -0.9154900204 -0.1078672573 + 14 H -1.3614384093 -1.9353292610 0.5201317368 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463380678 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 149.998 150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 28 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.877621 0.020820 0.045002 0.078356 0.083327 0.084198 + 0.103885 0.132305 0.145020 0.160000 0.160000 0.160673 + 0.218061 0.219527 0.236237 0.271649 0.283806 0.284998 + 0.350483 0.350630 0.351887 0.352572 0.352582 0.352585 + 0.352727 0.352899 0.357959 1.176677 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001368 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00087082 + Step Taken. Stepsize is 0.185634 + + Maximum Tolerance Cnvgd? + Gradient 0.005921 0.000300 NO + Displacement 0.098240 0.001200 NO + Energy change -0.002019 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.186140 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5796216985 1.1254433469 -0.1582630968 + 2 C 0.7643916028 -0.1298152451 0.2099276125 + 3 C -0.7643856069 0.1298356253 0.2099252997 + 4 C -1.5796158281 -1.1254302647 -0.1582402498 + 5 H 2.6438091043 0.9113635872 -0.1261487920 + 6 H 1.3754374837 1.9345496925 0.5369645594 + 7 H 1.3301438472 1.4679167434 -1.1582909685 + 8 H 1.0619939758 -0.4875154886 1.1939973480 + 9 H 1.0072369253 -0.9193183915 -0.4984375937 + 10 H -1.0072311708 0.9193247303 -0.4984554732 + 11 H -1.0619876444 0.4875553751 1.1939880461 + 12 H -1.3301383178 -1.4679234837 -1.1582614177 + 13 H -2.6438032229 -0.9113498685 -0.1261298255 + 14 H -1.3754313762 -1.9345228293 0.5370033749 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23320490 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541376 + C ( 3) 2.573163 1.550670 + C ( 4) 3.879074 2.573163 1.541376 + H ( 5) 1.085982 2.174675 3.512766 4.689017 + H ( 6) 1.086133 2.177598 2.818296 4.310351 1.759374 + H ( 7) 1.086086 2.178267 2.837169 4.023960 1.760905 1.758889 + H ( 8) 2.167529 1.088536 2.164528 3.035389 2.490339 2.529098 + H ( 9) 2.150440 1.088150 2.177418 2.617255 2.483619 3.058135 + H ( 10) 2.617255 2.177418 1.088150 2.150440 3.669982 2.789245 + H ( 11) 3.035389 2.164528 1.088536 2.167529 3.956678 2.909727 + H ( 12) 4.023960 2.837169 2.178267 1.086086 4.745368 4.665914 + H ( 13) 4.689017 3.512766 2.174675 1.085982 5.592953 4.969219 + H ( 14) 4.310351 2.818296 2.177598 1.086133 4.969219 4.747315 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.070648 + H ( 9) 2.497712 1.747509 + H ( 10) 2.489911 3.020809 2.727396 + H ( 11) 3.495228 2.337105 3.020809 1.747509 + H ( 12) 3.961850 3.495228 2.489911 2.497712 3.070648 + H ( 13) 4.745368 3.956678 3.669982 2.483619 2.490339 1.760905 + H ( 14) 4.665914 2.909727 2.789245 3.058135 2.529098 1.758889 + H ( 13) + H ( 14) 1.759374 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3377896918 1.82e-01 + 2 -155.4392491874 1.09e-02 + 3 -155.4624100513 2.82e-03 + 4 -155.4638931042 3.30e-04 + 5 -155.4639124218 1.83e-05 + 6 -155.4639124891 3.32e-06 + 7 -155.4639124910 3.53e-07 + 8 -155.4639124910 5.61e-08 + 9 -155.4639124910 6.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4639124910 + Total energy in the final basis set = -155.4639124910 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0317 -11.0317 -1.0262 -0.9425 -0.8277 -0.7583 + -0.6066 -0.5547 -0.5534 -0.5305 -0.4834 -0.4733 -0.4307 -0.4299 + -0.4136 + -- Virtual -- + 0.6005 0.6158 0.6419 0.6822 0.6895 0.7282 0.7468 0.7503 + 0.7706 0.7854 0.7952 0.8091 0.8422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177253 + 2 C -0.095607 + 3 C -0.095607 + 4 C -0.177253 + 5 H 0.057218 + 6 H 0.056100 + 7 H 0.056566 + 8 H 0.051637 + 9 H 0.051339 + 10 H 0.051339 + 11 H 0.051637 + 12 H 0.056566 + 13 H 0.057218 + 14 H 0.056100 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0168 + Tot 0.0168 + Quadrupole Moments (Debye-Ang) + XX -27.0353 XY -0.3049 YY -27.0363 + XZ 0.0000 YZ 0.0000 ZZ -26.4789 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1993 XYZ 0.2184 + YYZ -0.1920 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.2268 + Hexadecapole Moments (Debye-Ang^3) + XXXX -311.7580 XXXY -76.2024 XXYY -84.2140 + XYYY -76.3205 YYYY -169.1285 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.3004 XYZZ -25.0690 YYZZ -35.4468 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -53.9971 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004519 -0.0001183 0.0001183 0.0004519 -0.0001822 -0.0001143 + 2 -0.0007751 0.0003046 -0.0003046 0.0007751 -0.0001383 -0.0002549 + 3 -0.0034470 0.0018830 0.0018830 -0.0034470 0.0001631 0.0000875 + 7 8 9 10 11 12 + 1 0.0001578 -0.0010574 0.0011680 -0.0011680 0.0010574 -0.0001578 + 2 0.0006050 -0.0001753 -0.0001171 0.0001171 0.0001753 -0.0006050 + 3 -0.0001229 0.0007086 0.0007278 0.0007278 0.0007086 -0.0001229 + 13 14 + 1 0.0001823 0.0001143 + 2 0.0001383 0.0002549 + 3 0.0001631 0.0000875 + Max gradient component = 3.447E-03 + RMS gradient = 9.873E-04 + Gradient time: CPU 2.09 s wall 0.14 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5796216985 1.1254433469 -0.1582630968 + 2 C 0.7643916028 -0.1298152451 0.2099276125 + 3 C -0.7643856069 0.1298356253 0.2099252997 + 4 C -1.5796158281 -1.1254302647 -0.1582402498 + 5 H 2.6438091043 0.9113635872 -0.1261487920 + 6 H 1.3754374837 1.9345496925 0.5369645594 + 7 H 1.3301438472 1.4679167434 -1.1582909685 + 8 H 1.0619939758 -0.4875154886 1.1939973480 + 9 H 1.0072369253 -0.9193183915 -0.4984375937 + 10 H -1.0072311708 0.9193247303 -0.4984554732 + 11 H -1.0619876444 0.4875553751 1.1939880461 + 12 H -1.3301383178 -1.4679234837 -1.1582614177 + 13 H -2.6438032229 -0.9113498685 -0.1261298255 + 14 H -1.3754313762 -1.9345228293 0.5370033749 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463912491 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 150.000 150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.847056 0.017581 0.045016 0.078274 0.083376 0.084052 + 0.104100 0.132305 0.138907 0.159999 0.160000 0.162468 + 0.208060 0.236139 0.272620 0.283806 0.284992 0.350630 + 0.350674 0.351801 0.352585 0.352663 0.352787 0.358532 + 1.225074 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000789 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00016256 + Step Taken. Stepsize is 0.067636 + + Maximum Tolerance Cnvgd? + Gradient 0.004691 0.000300 NO + Displacement 0.036400 0.001200 NO + Energy change -0.000532 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.077525 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5807146957 1.1269164209 -0.1545237549 + 2 C 0.7651139826 -0.1283343122 0.2133528547 + 3 C -0.7651079855 0.1283547604 0.2133505714 + 4 C -1.5807088240 -1.1269032646 -0.1545008783 + 5 H 2.6453179736 0.9121481249 -0.1348550013 + 6 H 1.3845198038 1.9348061104 0.5445443550 + 7 H 1.3212468178 1.4703584047 -1.1513009634 + 8 H 1.0725423130 -0.4962726122 1.1900207993 + 9 H 0.9986440351 -0.9094449913 -0.5074892962 + 10 H -0.9986382837 0.9094511507 -0.5075069829 + 11 H -1.0725359829 0.4963124200 1.1900113273 + 12 H -1.3212412860 -1.4703650065 -1.1512713673 + 13 H -2.6453120952 -0.9121345788 -0.1348360187 + 14 H -1.3845136937 -1.9347790970 0.5445831787 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.20312747 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541490 + C ( 3) 2.575916 1.551602 + C ( 4) 3.882564 2.575916 1.541490 + H ( 5) 1.086229 2.176929 3.516615 4.692272 + H ( 6) 1.086220 2.179426 2.827341 4.319179 1.759837 + H ( 7) 1.085744 2.174254 2.831276 4.020040 1.760092 1.759434 + H ( 8) 2.168129 1.088012 2.172787 3.040588 2.492502 2.534584 + H ( 9) 2.147128 1.088248 2.169668 2.612461 2.483665 3.057031 + H ( 10) 2.612461 2.169668 1.088248 2.147128 3.662962 2.799573 + H ( 11) 3.040588 2.172787 1.088012 2.168129 3.968706 2.919420 + H ( 12) 4.020040 2.831276 2.174254 1.085744 4.737411 4.668204 + H ( 13) 4.692272 3.516615 2.176929 1.086229 5.596318 4.980580 + H ( 14) 4.319179 2.827341 2.179426 1.086220 4.980580 4.758281 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067781 + H ( 9) 2.486369 1.748632 + H ( 10) 2.472034 3.024475 2.701392 + H ( 11) 3.487220 2.363596 3.024475 1.748632 + H ( 12) 3.953555 3.487220 2.472034 2.486369 3.067781 + H ( 13) 4.737411 3.968706 3.662962 2.483665 2.492502 1.760092 + H ( 14) 4.668204 2.919420 2.799573 3.057031 2.534584 1.759434 + H ( 13) + H ( 14) 1.759837 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3370168438 1.82e-01 + 2 -155.4393197027 1.09e-02 + 3 -155.4624906218 2.82e-03 + 4 -155.4639744333 3.29e-04 + 5 -155.4639936147 1.83e-05 + 6 -155.4639936819 3.33e-06 + 7 -155.4639936838 3.46e-07 + 8 -155.4639936838 5.37e-08 + 9 -155.4639936838 6.52e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4639936838 + Total energy in the final basis set = -155.4639936838 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0376 -11.0318 -11.0318 -1.0261 -0.9426 -0.8276 -0.7584 + -0.6072 -0.5543 -0.5531 -0.5311 -0.4831 -0.4730 -0.4307 -0.4294 + -0.4145 + -- Virtual -- + 0.5979 0.6167 0.6439 0.6829 0.6894 0.7285 0.7472 0.7507 + 0.7705 0.7838 0.7943 0.8089 0.8422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177274 + 2 C -0.095690 + 3 C -0.095690 + 4 C -0.177274 + 5 H 0.057306 + 6 H 0.056109 + 7 H 0.056517 + 8 H 0.051799 + 9 H 0.051234 + 10 H 0.051234 + 11 H 0.051799 + 12 H 0.056517 + 13 H 0.057306 + 14 H 0.056109 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0084 + Tot 0.0084 + Quadrupole Moments (Debye-Ang) + XX -27.0184 XY -0.2960 YY -27.0515 + XZ 0.0000 YZ 0.0000 ZZ -26.4792 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2554 XYZ 0.2180 + YYZ -0.2192 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4104 + Hexadecapole Moments (Debye-Ang^3) + XXXX -311.9739 XXXY -76.3305 XXYY -84.3029 + XYYY -76.4755 YYYY -169.3761 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.3362 XYZZ -25.1778 YYZZ -35.4502 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -54.0274 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000887 0.0004872 -0.0004872 -0.0000887 0.0001550 -0.0000714 + 2 -0.0009606 0.0013947 -0.0013946 0.0009605 0.0001673 -0.0001791 + 3 -0.0033563 0.0031890 0.0031890 -0.0033563 -0.0000993 0.0001384 + 7 8 9 10 11 12 + 1 0.0000214 -0.0003141 0.0003270 -0.0003270 0.0003141 -0.0000214 + 2 -0.0000098 -0.0000537 0.0002580 -0.0002580 0.0000537 0.0000098 + 3 0.0000658 0.0000435 0.0000190 0.0000190 0.0000435 0.0000658 + 13 14 + 1 -0.0001550 0.0000715 + 2 -0.0001673 0.0001791 + 3 -0.0000993 0.0001384 + Max gradient component = 3.356E-03 + RMS gradient = 1.090E-03 + Gradient time: CPU 1.37 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5807146957 1.1269164209 -0.1545237549 + 2 C 0.7651139826 -0.1283343122 0.2133528547 + 3 C -0.7651079855 0.1283547604 0.2133505714 + 4 C -1.5807088240 -1.1269032646 -0.1545008783 + 5 H 2.6453179736 0.9121481249 -0.1348550013 + 6 H 1.3845198038 1.9348061104 0.5445443550 + 7 H 1.3212468178 1.4703584047 -1.1513009634 + 8 H 1.0725423130 -0.4962726122 1.1900207993 + 9 H 0.9986440351 -0.9094449913 -0.5074892962 + 10 H -0.9986382837 0.9094511507 -0.5075069829 + 11 H -1.0725359829 0.4963124200 1.1900113273 + 12 H -1.3212412860 -1.4703650065 -1.1512713673 + 13 H -2.6453120952 -0.9121345788 -0.1348360187 + 14 H -1.3845136937 -1.9347790970 0.5445831787 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463993684 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 150.000 150.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018610 0.044937 0.078279 0.083493 0.083935 0.104348 + 0.124980 0.160043 0.168819 0.193374 0.241914 0.283430 + 0.284751 0.350904 0.351637 0.352691 0.353235 0.361094 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001223 + Step Taken. Stepsize is 0.009301 + + Maximum Tolerance Cnvgd? + Gradient 0.001012 0.000300 NO + Displacement 0.005448 0.001200 NO + Energy change -0.000081 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014778 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5791800455 1.1270676138 -0.1542472862 + 2 C 0.7645137287 -0.1286031079 0.2137738795 + 3 C -0.7645077315 0.1286235644 0.2137715907 + 4 C -1.5791741737 -1.1270544519 -0.1542244070 + 5 H 2.6432398522 0.9103959631 -0.1351446793 + 6 H 1.3846653012 1.9358992550 0.5442515740 + 7 H 1.3193020079 1.4705717180 -1.1510125458 + 8 H 1.0743691088 -0.4966829849 1.1896775049 + 9 H 0.9954050764 -0.9102865581 -0.5075494346 + 10 H -0.9953993250 0.9102927162 -0.5075671391 + 11 H -1.0743627788 0.4967227858 1.1896680254 + 12 H -1.3192964760 -1.4705783140 -1.1509829461 + 13 H -2.6432339739 -0.9103824227 -0.1351257321 + 14 H -1.3846591911 -1.9358722473 0.5442904193 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23979726 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541373 + C ( 3) 2.573947 1.550507 + C ( 4) 3.880241 2.573947 1.541373 + H ( 5) 1.086064 2.175057 3.513638 4.688320 + H ( 6) 1.086253 2.180819 2.827438 4.319016 1.759899 + H ( 7) 1.085851 2.174349 2.829439 4.017762 1.760283 1.759182 + H ( 8) 2.167380 1.088063 2.173676 3.040515 2.489253 2.535807 + H ( 9) 2.148587 1.088415 2.167240 2.607736 2.483733 3.059180 + H ( 10) 2.607736 2.167240 1.088415 2.148587 3.657649 2.796945 + H ( 11) 3.040515 2.173676 1.088063 2.167380 3.968227 2.921406 + H ( 12) 4.017762 2.829439 2.174349 1.085851 4.733145 4.667903 + H ( 13) 4.688320 3.513638 2.175057 1.086064 5.591247 4.978639 + H ( 14) 4.319016 2.827438 2.180819 1.086253 4.978639 4.760228 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067395 + H ( 9) 2.487457 1.748680 + H ( 10) 2.466937 3.023931 2.697742 + H ( 11) 3.486660 2.367257 3.023931 1.748680 + H ( 12) 3.951274 3.486660 2.466937 2.487457 3.067395 + H ( 13) 4.733145 3.968227 3.657649 2.483733 2.489253 1.760283 + H ( 14) 4.667903 2.921406 2.796945 3.059180 2.535807 1.759182 + H ( 13) + H ( 14) 1.759899 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3386004982 1.82e-01 + 2 -155.4393342261 1.09e-02 + 3 -155.4624964531 2.82e-03 + 4 -155.4639792766 3.29e-04 + 5 -155.4639984476 1.82e-05 + 6 -155.4639985145 3.32e-06 + 7 -155.4639985164 3.45e-07 + 8 -155.4639985165 5.37e-08 + 9 -155.4639985164 6.50e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4639985164 + Total energy in the final basis set = -155.4639985164 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0318 -11.0317 -1.0263 -0.9425 -0.8276 -0.7584 + -0.6073 -0.5544 -0.5530 -0.5310 -0.4835 -0.4728 -0.4305 -0.4297 + -0.4144 + -- Virtual -- + 0.5988 0.6162 0.6443 0.6825 0.6889 0.7291 0.7470 0.7508 + 0.7707 0.7840 0.7944 0.8091 0.8423 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177279 + 2 C -0.095664 + 3 C -0.095664 + 4 C -0.177279 + 5 H 0.057268 + 6 H 0.056159 + 7 H 0.056454 + 8 H 0.051797 + 9 H 0.051265 + 10 H 0.051265 + 11 H 0.051797 + 12 H 0.056454 + 13 H 0.057268 + 14 H 0.056159 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0083 + Tot 0.0083 + Quadrupole Moments (Debye-Ang) + XX -27.0277 XY -0.2986 YY -27.0437 + XZ 0.0000 YZ 0.0000 ZZ -26.4819 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2444 XYZ 0.2215 + YYZ -0.2225 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4293 + Hexadecapole Moments (Debye-Ang^3) + XXXX -311.5922 XXXY -76.3093 XXYY -84.2376 + XYYY -76.3711 YYYY -169.3683 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.2496 XYZZ -25.1565 YYZZ -35.4579 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -54.0279 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002407 0.0001107 -0.0001107 0.0002407 -0.0000706 0.0000421 + 2 -0.0007233 0.0013335 -0.0013334 0.0007232 -0.0000841 0.0000435 + 3 -0.0029364 0.0029533 0.0029533 -0.0029364 -0.0000177 0.0000024 + 7 8 9 10 11 12 + 1 -0.0000437 -0.0000725 -0.0000144 0.0000144 0.0000725 0.0000437 + 2 0.0000624 -0.0000244 -0.0000548 0.0000548 0.0000244 -0.0000624 + 3 0.0000008 0.0000267 -0.0000292 -0.0000292 0.0000267 0.0000008 + 13 14 + 1 0.0000706 -0.0000421 + 2 0.0000841 -0.0000435 + 3 -0.0000177 0.0000024 + Max gradient component = 2.953E-03 + RMS gradient = 9.697E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5791800455 1.1270676138 -0.1542472862 + 2 C 0.7645137287 -0.1286031079 0.2137738795 + 3 C -0.7645077315 0.1286235644 0.2137715907 + 4 C -1.5791741737 -1.1270544519 -0.1542244070 + 5 H 2.6432398522 0.9103959631 -0.1351446793 + 6 H 1.3846653012 1.9358992550 0.5442515740 + 7 H 1.3193020079 1.4705717180 -1.1510125458 + 8 H 1.0743691088 -0.4966829849 1.1896775049 + 9 H 0.9954050764 -0.9102865581 -0.5075494346 + 10 H -0.9953993250 0.9102927162 -0.5075671391 + 11 H -1.0743627788 0.4967227858 1.1896680254 + 12 H -1.3192964760 -1.4705783140 -1.1509829461 + 13 H -2.6432339739 -0.9103824227 -0.1351257321 + 14 H -1.3846591911 -1.9358722473 0.5442904193 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463998516 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 150.000 150.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018797 0.041996 0.078239 0.083569 0.083975 0.103531 + 0.121050 0.160059 0.174469 0.195542 0.245237 0.284613 + 0.330354 0.351341 0.351772 0.352688 0.357497 0.384646 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000146 + Step Taken. Stepsize is 0.004225 + + Maximum Tolerance Cnvgd? + Gradient 0.000424 0.000300 NO + Displacement 0.003058 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006741 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5798117168 1.1271157458 -0.1543504838 + 2 C 0.7647967496 -0.1284002296 0.2135944498 + 3 C -0.7647907524 0.1284206825 0.2135921651 + 4 C -1.5798058450 -1.1271025860 -0.1543276035 + 5 H 2.6440007345 0.9109432439 -0.1343364514 + 6 H 1.3844728944 1.9360197186 0.5437810713 + 7 H 1.3207177974 1.4701842844 -1.1514537201 + 8 H 1.0748362127 -0.4958044768 1.1897026128 + 9 H 0.9961228593 -0.9103717686 -0.5071884801 + 10 H -0.9961171078 0.9103779340 -0.5072061860 + 11 H -1.0748298827 0.4958442782 1.1896931509 + 12 H -1.3207122656 -1.4701908892 -1.1514241276 + 13 H -2.6439948559 -0.9109296875 -0.1343174931 + 14 H -1.3844667845 -1.9359927202 0.5438199190 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.22213705 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541413 + C ( 3) 2.574866 1.550998 + C ( 4) 3.881325 2.574866 1.541413 + H ( 5) 1.086107 2.175477 3.514720 4.689837 + H ( 6) 1.086218 2.180562 2.827680 4.319378 1.759840 + H ( 7) 1.085836 2.174368 2.830729 4.019104 1.760215 1.759229 + H ( 8) 2.166875 1.088071 2.174092 3.041723 2.488834 2.535125 + H ( 9) 2.148614 1.088356 2.167817 2.609002 2.484292 3.058970 + H ( 10) 2.609002 2.167817 1.088356 2.148614 3.659165 2.797092 + H ( 11) 3.041723 2.174092 1.088071 2.166875 3.969265 2.922239 + H ( 12) 4.019104 2.830729 2.174368 1.085836 4.735316 4.668406 + H ( 13) 4.689837 3.514720 2.175477 1.086107 5.593042 4.979306 + H ( 14) 4.319378 2.827680 2.180562 1.086218 4.979306 4.760200 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067015 + H ( 9) 2.487466 1.748571 + H ( 10) 2.469041 3.024185 2.698916 + H ( 11) 3.488403 2.367368 3.024185 1.748571 + H ( 12) 3.952589 3.488403 2.469041 2.487466 3.067015 + H ( 13) 4.735316 3.969265 3.659165 2.484292 2.488834 1.760215 + H ( 14) 4.668406 2.922239 2.797092 3.058970 2.535125 1.759229 + H ( 13) + H ( 14) 1.759840 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3378731560 1.82e-01 + 2 -155.4393304602 1.09e-02 + 3 -155.4624968171 2.82e-03 + 4 -155.4639800978 3.29e-04 + 5 -155.4639992847 1.82e-05 + 6 -155.4639993518 3.32e-06 + 7 -155.4639993537 3.45e-07 + 8 -155.4639993538 5.36e-08 + 9 -155.4639993537 6.50e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.06s wall 1.00s + SCF energy in the final basis set = -155.4639993537 + Total energy in the final basis set = -155.4639993537 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0318 -11.0317 -1.0262 -0.9426 -0.8276 -0.7584 + -0.6072 -0.5544 -0.5530 -0.5310 -0.4834 -0.4728 -0.4305 -0.4297 + -0.4145 + -- Virtual -- + 0.5985 0.6163 0.6443 0.6826 0.6889 0.7289 0.7470 0.7507 + 0.7706 0.7840 0.7944 0.8091 0.8422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177288 + 2 C -0.095669 + 3 C -0.095669 + 4 C -0.177288 + 5 H 0.057281 + 6 H 0.056166 + 7 H 0.056449 + 8 H 0.051785 + 9 H 0.051276 + 10 H 0.051276 + 11 H 0.051785 + 12 H 0.056449 + 13 H 0.057281 + 14 H 0.056166 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0085 + Tot 0.0085 + Quadrupole Moments (Debye-Ang) + XX -27.0231 XY -0.2977 YY -27.0450 + XZ 0.0000 YZ 0.0000 ZZ -26.4827 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2407 XYZ 0.2213 + YYZ -0.2206 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4240 + Hexadecapole Moments (Debye-Ang^3) + XXXX -311.7834 XXXY -76.3366 XXYY -84.2719 + XYYY -76.4187 YYYY -169.3749 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.2850 XYZZ -25.1688 YYZZ -35.4619 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -54.0238 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001253 0.0002764 -0.0002764 0.0001253 -0.0000102 0.0000356 + 2 -0.0007576 0.0013352 -0.0013352 0.0007575 -0.0000161 -0.0000096 + 3 -0.0028790 0.0028515 0.0028516 -0.0028790 -0.0000371 0.0000084 + 7 8 9 10 11 12 + 1 -0.0000322 -0.0000042 0.0000208 -0.0000208 0.0000042 0.0000322 + 2 0.0000293 0.0000224 -0.0000125 0.0000125 -0.0000224 -0.0000293 + 3 0.0000088 0.0000196 0.0000278 0.0000278 0.0000196 0.0000088 + 13 14 + 1 0.0000102 -0.0000356 + 2 0.0000161 0.0000096 + 3 -0.0000371 0.0000084 + Max gradient component = 2.879E-03 + RMS gradient = 9.481E-04 + Gradient time: CPU 1.56 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5798117168 1.1271157458 -0.1543504838 + 2 C 0.7647967496 -0.1284002296 0.2135944498 + 3 C -0.7647907524 0.1284206825 0.2135921651 + 4 C -1.5798058450 -1.1271025860 -0.1543276035 + 5 H 2.6440007345 0.9109432439 -0.1343364514 + 6 H 1.3844728944 1.9360197186 0.5437810713 + 7 H 1.3207177974 1.4701842844 -1.1514537201 + 8 H 1.0748362127 -0.4958044768 1.1897026128 + 9 H 0.9961228593 -0.9103717686 -0.5071884801 + 10 H -0.9961171078 0.9103779340 -0.5072061860 + 11 H -1.0748298827 0.4958442782 1.1896931509 + 12 H -1.3207122656 -1.4701908892 -1.1514241276 + 13 H -2.6439948559 -0.9109296875 -0.1343174931 + 14 H -1.3844667845 -1.9359927202 0.5438199190 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463999354 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 150.000 150.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018224 0.031042 0.078766 0.083480 0.083932 0.107056 + 0.120342 0.160260 0.171501 0.193182 0.241419 0.284582 + 0.344262 0.351477 0.351813 0.352691 0.359167 0.442844 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000039 + Step Taken. Stepsize is 0.003516 + + Maximum Tolerance Cnvgd? + Gradient 0.000074 0.000300 YES + Displacement 0.002357 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541413 + C ( 3) 2.574866 1.550998 + C ( 4) 3.881325 2.574866 1.541413 + H ( 5) 1.086107 2.175477 3.514720 4.689837 + H ( 6) 1.086218 2.180562 2.827680 4.319378 1.759840 + H ( 7) 1.085836 2.174368 2.830729 4.019104 1.760215 1.759229 + H ( 8) 2.166875 1.088071 2.174092 3.041723 2.488834 2.535125 + H ( 9) 2.148614 1.088356 2.167817 2.609002 2.484292 3.058970 + H ( 10) 2.609002 2.167817 1.088356 2.148614 3.659165 2.797092 + H ( 11) 3.041723 2.174092 1.088071 2.166875 3.969265 2.922239 + H ( 12) 4.019104 2.830729 2.174368 1.085836 4.735316 4.668406 + H ( 13) 4.689837 3.514720 2.175477 1.086107 5.593042 4.979306 + H ( 14) 4.319378 2.827680 2.180562 1.086218 4.979306 4.760200 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067015 + H ( 9) 2.487466 1.748571 + H ( 10) 2.469041 3.024185 2.698916 + H ( 11) 3.488403 2.367368 3.024185 1.748571 + H ( 12) 3.952589 3.488403 2.469041 2.487466 3.067015 + H ( 13) 4.735316 3.969265 3.659165 2.484292 2.488834 1.760215 + H ( 14) 4.668406 2.922239 2.797092 3.058970 2.535125 1.759229 + H ( 13) + H ( 14) 1.759840 + + Final energy is -155.463999353746 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5798117168 1.1271157458 -0.1543504838 + 2 C 0.7647967496 -0.1284002296 0.2135944498 + 3 C -0.7647907524 0.1284206825 0.2135921651 + 4 C -1.5798058450 -1.1271025860 -0.1543276035 + 5 H 2.6440007345 0.9109432439 -0.1343364514 + 6 H 1.3844728944 1.9360197186 0.5437810713 + 7 H 1.3207177974 1.4701842844 -1.1514537201 + 8 H 1.0748362127 -0.4958044768 1.1897026128 + 9 H 0.9961228593 -0.9103717686 -0.5071884801 + 10 H -0.9961171078 0.9103779340 -0.5072061860 + 11 H -1.0748298827 0.4958442782 1.1896931509 + 12 H -1.3207122656 -1.4701908892 -1.1514241276 + 13 H -2.6439948559 -0.9109296875 -0.1343174931 + 14 H -1.3844667845 -1.9359927202 0.5438199190 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088071 +H 1 1.088356 2 106.914678 +C 1 1.541413 2 109.786548 3 -117.324702 0 +H 4 1.085836 1 110.510669 2 176.708787 0 +H 4 1.086107 1 110.582662 2 56.831486 0 +H 4 1.086218 1 110.981470 2 -63.275678 0 +C 1 1.550998 2 109.689595 3 118.267507 0 +H 8 1.088071 1 109.689595 2 35.345618 0 +H 8 1.088356 1 109.182713 2 152.196875 0 +C 8 1.541413 1 112.741485 2 -87.327197 0 +H 11 1.085836 8 110.510669 1 -60.672698 0 +H 11 1.086107 8 110.582662 1 179.450001 0 +H 11 1.086218 8 110.981470 1 59.342837 0 +$end + +PES scan, value: 150.0000 energy: -155.4639993537 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541413 + C ( 3) 2.574866 1.550998 + C ( 4) 3.881325 2.574866 1.541413 + H ( 5) 1.086107 2.175477 3.514720 4.689837 + H ( 6) 1.086218 2.180562 2.827680 4.319378 1.759840 + H ( 7) 1.085836 2.174368 2.830729 4.019104 1.760215 1.759229 + H ( 8) 2.166875 1.088071 2.174092 3.041723 2.488834 2.535125 + H ( 9) 2.148614 1.088356 2.167817 2.609002 2.484292 3.058970 + H ( 10) 2.609002 2.167817 1.088356 2.148614 3.659165 2.797092 + H ( 11) 3.041723 2.174092 1.088071 2.166875 3.969265 2.922239 + H ( 12) 4.019104 2.830729 2.174368 1.085836 4.735316 4.668406 + H ( 13) 4.689837 3.514720 2.175477 1.086107 5.593042 4.979306 + H ( 14) 4.319378 2.827680 2.180562 1.086218 4.979306 4.760200 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067015 + H ( 9) 2.487466 1.748571 + H ( 10) 2.469041 3.024185 2.698916 + H ( 11) 3.488403 2.367368 3.024185 1.748571 + H ( 12) 3.952589 3.488403 2.469041 2.487466 3.067015 + H ( 13) 4.735316 3.969265 3.659165 2.484292 2.488834 1.760215 + H ( 14) 4.668406 2.922239 2.797092 3.058970 2.535125 1.759229 + H ( 13) + H ( 14) 1.759840 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000164 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3378731395 1.82e-01 + 2 -155.4393304438 1.09e-02 + 3 -155.4624968006 2.82e-03 + 4 -155.4639800813 3.29e-04 + 5 -155.4639992683 1.82e-05 + 6 -155.4639993354 3.32e-06 + 7 -155.4639993373 3.45e-07 + 8 -155.4639993373 5.36e-08 + 9 -155.4639993373 6.50e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4639993373 + Total energy in the final basis set = -155.4639993373 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0318 -11.0317 -1.0262 -0.9426 -0.8276 -0.7584 + -0.6072 -0.5544 -0.5530 -0.5310 -0.4834 -0.4728 -0.4305 -0.4297 + -0.4145 + -- Virtual -- + 0.5985 0.6163 0.6443 0.6826 0.6889 0.7289 0.7470 0.7507 + 0.7706 0.7840 0.7944 0.8091 0.8422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177288 + 2 C -0.095669 + 3 C -0.095669 + 4 C -0.177288 + 5 H 0.057281 + 6 H 0.056166 + 7 H 0.056449 + 8 H 0.051785 + 9 H 0.051276 + 10 H 0.051276 + 11 H 0.051785 + 12 H 0.056449 + 13 H 0.057281 + 14 H 0.056166 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0085 + Tot 0.0085 + Quadrupole Moments (Debye-Ang) + XX -27.0231 XY -0.2977 YY -27.0450 + XZ 0.0000 YZ 0.0000 ZZ -26.4827 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2407 XYZ 0.2213 + YYZ -0.2206 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4240 + Hexadecapole Moments (Debye-Ang^3) + XXXX -311.7834 XXXY -76.3366 XXYY -84.2719 + XYYY -76.4187 YYYY -169.3749 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.2850 XYZZ -25.1688 YYZZ -35.4619 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -54.0238 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001253 0.0002764 -0.0002764 0.0001253 -0.0000102 0.0000356 + 2 -0.0007576 0.0013352 -0.0013352 0.0007575 -0.0000161 -0.0000096 + 3 -0.0028790 0.0028515 0.0028516 -0.0028790 -0.0000371 0.0000084 + 7 8 9 10 11 12 + 1 -0.0000322 -0.0000042 0.0000208 -0.0000208 0.0000042 0.0000322 + 2 0.0000293 0.0000224 -0.0000125 0.0000125 -0.0000224 -0.0000293 + 3 0.0000088 0.0000196 0.0000278 0.0000278 0.0000196 0.0000088 + 13 14 + 1 0.0000102 -0.0000356 + 2 0.0000161 0.0000096 + 3 -0.0000371 0.0000084 + Max gradient component = 2.879E-03 + RMS gradient = 9.481E-04 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5798117168 1.1271157458 -0.1543504838 + 2 C 0.7647967496 -0.1284002296 0.2135944498 + 3 C -0.7647907524 0.1284206825 0.2135921651 + 4 C -1.5798058450 -1.1271025860 -0.1543276035 + 5 H 2.6440007345 0.9109432439 -0.1343364514 + 6 H 1.3844728944 1.9360197186 0.5437810713 + 7 H 1.3207177974 1.4701842844 -1.1514537201 + 8 H 1.0748362127 -0.4958044768 1.1897026128 + 9 H 0.9961228593 -0.9103717686 -0.5071884801 + 10 H -0.9961171078 0.9103779340 -0.5072061860 + 11 H -1.0748298827 0.4958442782 1.1896931509 + 12 H -1.3207122656 -1.4701908892 -1.1514241276 + 13 H -2.6439948559 -0.9109296875 -0.1343174931 + 14 H -1.3844667845 -1.9359927202 0.5438199190 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463999337 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 150.000 165.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 36 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053671 0.078360 0.078387 + 0.083181 0.083181 0.083520 0.083520 0.103635 0.103639 + 0.120998 0.132112 0.160000 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219544 0.219545 0.275665 0.283942 + 0.283942 0.350033 0.350033 0.350366 0.350366 0.352533 + 0.352533 0.352664 0.352664 0.352983 0.352983 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03262219 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03373777 + Step Taken. Stepsize is 0.253397 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253393 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.853560 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5964637862 1.1452865494 -0.0976027461 + 2 C 0.7632076182 -0.1372380319 0.0940395588 + 3 C -0.7632016617 0.1372561150 0.0940370984 + 4 C -1.5964578951 -1.1452722648 -0.0975794999 + 5 H 2.6579876958 0.9237425661 -0.0364728681 + 6 H 1.3586924642 1.8810761433 0.6652689072 + 7 H 1.3962883516 1.5874503258 -1.0689086551 + 8 H 1.0703412794 -0.5065468020 1.0703340751 + 9 H 0.9797577909 -0.9232866193 -0.6269098857 + 10 H -0.9797520802 0.9232904115 -0.6269278532 + 11 H -1.0703349901 0.5065842374 1.0703243988 + 12 H -1.3962827917 -1.5874552944 -1.0688767124 + 13 H -2.6579817838 -0.9237270698 -0.0364536514 + 14 H -1.3586863129 -1.8810467369 0.6653066570 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.13906885 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541399 + C ( 3) 2.573106 1.550894 + C ( 4) 3.929556 2.573106 1.541399 + H ( 5) 1.086118 2.175524 3.512852 4.731264 + H ( 6) 1.086230 2.180481 2.805289 4.298097 1.759857 + H ( 7) 1.085824 2.174348 2.849369 4.167467 1.760204 1.759262 + H ( 8) 2.090319 1.088058 2.174745 2.980572 2.406527 2.438846 + H ( 9) 2.222496 1.088363 2.163891 2.639385 2.564486 3.110911 + H ( 10) 2.639385 2.163891 1.088363 2.222496 3.685348 2.838212 + H ( 11) 2.980572 2.174745 1.088058 2.090319 3.911446 2.820190 + H ( 12) 4.167467 2.849369 2.174348 1.085824 4.879455 4.756875 + H ( 13) 4.731264 3.512852 2.175524 1.086118 5.627848 4.949041 + H ( 14) 4.298097 2.805289 2.180481 1.086230 4.949041 4.640874 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.011217 + H ( 9) 2.583149 1.750004 + H ( 10) 2.506397 3.021261 2.692494 + H ( 11) 3.439305 2.368318 3.021261 1.750004 + H ( 12) 4.228295 3.439305 2.506397 2.583149 3.011217 + H ( 13) 4.879455 3.911446 3.685348 2.564486 2.406527 1.760204 + H ( 14) 4.756875 2.820190 2.838212 3.110911 2.438846 1.759262 + H ( 13) + H ( 14) 1.759857 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000182 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3395871800 1.82e-01 + 2 -155.4364429630 1.09e-02 + 3 -155.4596182492 2.82e-03 + 4 -155.4611018146 3.26e-04 + 5 -155.4611206812 1.84e-05 + 6 -155.4611207499 3.36e-06 + 7 -155.4611207519 3.93e-07 + 8 -155.4611207520 6.68e-08 + 9 -155.4611207520 7.18e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.06s wall 0.00s + SCF energy in the final basis set = -155.4611207520 + Total energy in the final basis set = -155.4611207520 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0319 -11.0319 -1.0263 -0.9432 -0.8270 -0.7583 + -0.6077 -0.5543 -0.5525 -0.5332 -0.4869 -0.4688 -0.4328 -0.4243 + -0.4150 + -- Virtual -- + 0.6022 0.6046 0.6511 0.6845 0.6856 0.7300 0.7416 0.7499 + 0.7677 0.7917 0.7958 0.8131 0.8370 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177427 + 2 C -0.096095 + 3 C -0.096095 + 4 C -0.177427 + 5 H 0.057500 + 6 H 0.058140 + 7 H 0.054456 + 8 H 0.050134 + 9 H 0.053293 + 10 H 0.053293 + 11 H 0.050134 + 12 H 0.054456 + 13 H 0.057500 + 14 H 0.058140 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0632 + Tot 0.0632 + Quadrupole Moments (Debye-Ang) + XX -27.0144 XY -0.2711 YY -26.9717 + XZ 0.0000 YZ 0.0000 ZZ -26.5479 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.5732 XYZ 0.3413 + YYZ 0.1332 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.1720 + Hexadecapole Moments (Debye-Ang^3) + XXXX -316.1910 XXXY -78.4070 XXYY -85.8386 + XYYY -78.7500 YYYY -174.1998 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -63.2276 XYZZ -25.5973 YYZZ -34.8992 + XZZZ 0.0008 YZZZ 0.0006 ZZZZ -49.9371 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001271 0.0010877 -0.0010877 -0.0001271 0.0000868 0.0014016 + 2 0.0016670 -0.0031318 0.0031314 -0.0016667 0.0000096 0.0019147 + 3 0.0142951 -0.0187496 -0.0187496 0.0142951 0.0000437 -0.0005087 + 7 8 9 10 11 12 + 1 -0.0014109 0.0066483 -0.0065334 0.0065334 -0.0066483 0.0014109 + 2 -0.0021578 0.0096042 -0.0071725 0.0071726 -0.0096042 0.0021578 + 3 0.0001574 0.0001998 0.0045623 0.0045621 0.0002000 0.0001573 + 13 14 + 1 -0.0000868 -0.0014016 + 2 -0.0000096 -0.0019147 + 3 0.0000437 -0.0005087 + Max gradient component = 1.875E-02 + RMS gradient = 6.301E-03 + Gradient time: CPU 1.60 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5964637862 1.1452865494 -0.0976027461 + 2 C 0.7632076182 -0.1372380319 0.0940395588 + 3 C -0.7632016617 0.1372561150 0.0940370984 + 4 C -1.5964578951 -1.1452722648 -0.0975794999 + 5 H 2.6579876958 0.9237425661 -0.0364728681 + 6 H 1.3586924642 1.8810761433 0.6652689072 + 7 H 1.3962883516 1.5874503258 -1.0689086551 + 8 H 1.0703412794 -0.5065468020 1.0703340751 + 9 H 0.9797577909 -0.9232866193 -0.6269098857 + 10 H -0.9797520802 0.9232904115 -0.6269278532 + 11 H -1.0703349901 0.5065842374 1.0703243988 + 12 H -1.3962827917 -1.5874552944 -1.0688767124 + 13 H -2.6579817838 -0.9237270698 -0.0364536514 + 14 H -1.3586863129 -1.8810467369 0.6653066570 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461120752 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 164.518 165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 30 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.929789 0.045000 0.045000 0.061151 0.068297 0.078360 + 0.078387 0.083181 0.083252 0.083860 0.103635 0.103639 + 0.132112 0.146666 0.160000 0.183152 0.220317 0.275874 + 0.283942 0.284000 0.350033 0.350107 0.350786 0.352533 + 0.352618 0.352664 0.352668 0.352983 0.353208 1.085568 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00058523 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00402351 + Step Taken. Stepsize is 0.168305 + + Maximum Tolerance Cnvgd? + Gradient 0.027424 0.000300 NO + Displacement 0.128009 0.001200 NO + Energy change 0.002879 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.184285 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5959863667 1.1442563364 -0.0962530451 + 2 C 0.7620322704 -0.1392649502 0.0897457942 + 3 C -0.7620263154 0.1392829482 0.0897432933 + 4 C -1.5959804752 -1.1442420250 -0.0962298195 + 5 H 2.6570317746 0.9235137356 -0.0259890943 + 6 H 1.3443672864 1.8647929349 0.6758163376 + 7 H 1.4102987028 1.6045668680 -1.0628086028 + 8 H 1.0393605390 -0.5381603424 1.0646202044 + 9 H 1.0069326266 -0.9023724148 -0.6453830764 + 10 H -1.0069269222 0.9023758409 -0.6454006201 + 11 H -1.0393542516 0.5381976645 1.0646098909 + 12 H -1.4102931408 -1.6045717157 -1.0627763160 + 13 H -2.6570258591 -0.9234980315 -0.0259698824 + 14 H -1.3443611316 -1.8647633194 0.6758537598 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.15602383 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541915 + C ( 3) 2.569979 1.549304 + C ( 4) 3.927579 2.569979 1.541915 + H ( 5) 1.086039 2.175756 3.509754 4.729552 + H ( 6) 1.085623 2.167681 2.785276 4.277381 1.761143 + H ( 7) 1.086552 2.188511 2.862591 4.186638 1.758741 1.759227 + H ( 8) 2.118486 1.089224 2.157385 2.942776 2.437782 2.453239 + H ( 9) 2.199367 1.087531 2.180521 2.671185 2.537782 3.084904 + H ( 10) 2.671185 2.180521 1.087531 2.199367 3.716007 2.863642 + H ( 11) 2.942776 2.157385 1.089224 2.118486 3.873131 2.755566 + H ( 12) 4.186638 2.862591 2.188511 1.086552 4.899926 4.758923 + H ( 13) 4.729552 3.509754 2.175756 1.086039 5.625892 4.927293 + H ( 14) 4.277381 2.785276 2.167681 1.085623 4.927293 4.597701 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.042175 + H ( 9) 2.573265 1.748660 + H ( 10) 2.551525 3.030942 2.704209 + H ( 11) 3.415238 2.340855 3.030942 1.748660 + H ( 12) 4.272506 3.415238 2.551525 2.573265 3.042175 + H ( 13) 4.899926 3.873131 3.716007 2.537782 2.437782 1.758741 + H ( 14) 4.758923 2.755566 2.863642 3.084904 2.453239 1.759227 + H ( 13) + H ( 14) 1.761143 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000181 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3384344349 1.82e-01 + 2 -155.4389778007 1.09e-02 + 3 -155.4621586985 2.82e-03 + 4 -155.4636414218 3.30e-04 + 5 -155.4636606920 1.83e-05 + 6 -155.4636607592 3.33e-06 + 7 -155.4636607612 3.42e-07 + 8 -155.4636607612 5.38e-08 + 9 -155.4636607612 6.44e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4636607612 + Total energy in the final basis set = -155.4636607612 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0380 -11.0377 -11.0318 -11.0318 -1.0265 -0.9427 -0.8272 -0.7585 + -0.6075 -0.5551 -0.5518 -0.5320 -0.4852 -0.4700 -0.4330 -0.4278 + -0.4144 + -- Virtual -- + 0.6030 0.6112 0.6496 0.6833 0.6852 0.7298 0.7436 0.7492 + 0.7673 0.7909 0.7976 0.8075 0.8366 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177601 + 2 C -0.095299 + 3 C -0.095299 + 4 C -0.177601 + 5 H 0.057379 + 6 H 0.057255 + 7 H 0.055392 + 8 H 0.050357 + 9 H 0.052517 + 10 H 0.052517 + 11 H 0.050357 + 12 H 0.055392 + 13 H 0.057379 + 14 H 0.057255 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0580 + Tot 0.0580 + Quadrupole Moments (Debye-Ang) + XX -27.0371 XY -0.3012 YY -27.0122 + XZ 0.0000 YZ 0.0000 ZZ -26.5045 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.3661 XYZ 0.1885 + YYZ 0.0546 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.2398 + Hexadecapole Moments (Debye-Ang^3) + XXXX -316.0232 XXXY -78.2868 XXYY -85.7823 + XYYY -78.6518 YYYY -174.3705 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -63.1531 XYZZ -25.5011 YYZZ -34.7186 + XZZZ 0.0008 YZZZ 0.0006 ZZZZ -49.9199 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000058 -0.0001569 0.0001569 0.0000058 -0.0000196 -0.0003015 + 2 0.0011892 -0.0033673 0.0033671 -0.0011891 -0.0001049 -0.0002681 + 3 0.0065135 -0.0116506 -0.0116507 0.0065135 -0.0003229 -0.0001353 + 7 8 9 10 11 12 + 1 0.0004175 0.0026496 -0.0021448 0.0021448 -0.0026496 -0.0004175 + 2 0.0003320 0.0055727 -0.0043089 0.0043090 -0.0055727 -0.0003320 + 3 -0.0002293 0.0017695 0.0040551 0.0040550 0.0017696 -0.0002293 + 13 14 + 1 0.0000196 0.0003015 + 2 0.0001049 0.0002681 + 3 -0.0003229 -0.0001353 + Max gradient component = 1.165E-02 + RMS gradient = 3.602E-03 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5959863667 1.1442563364 -0.0962530451 + 2 C 0.7620322704 -0.1392649502 0.0897457942 + 3 C -0.7620263154 0.1392829482 0.0897432933 + 4 C -1.5959804752 -1.1442420250 -0.0962298195 + 5 H 2.6570317746 0.9235137356 -0.0259890943 + 6 H 1.3443672864 1.8647929349 0.6758163376 + 7 H 1.4102987028 1.6045668680 -1.0628086028 + 8 H 1.0393605390 -0.5381603424 1.0646202044 + 9 H 1.0069326266 -0.9023724148 -0.6453830764 + 10 H -1.0069269222 0.9023758409 -0.6454006201 + 11 H -1.0393542516 0.5381976645 1.0646098909 + 12 H -1.4102931408 -1.6045717157 -1.0627763160 + 13 H -2.6570258591 -0.9234980315 -0.0259698824 + 14 H -1.3443611316 -1.8647633194 0.6758537598 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463660761 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 164.998 165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 27 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.912973 0.034198 0.045000 0.045001 0.078359 0.078387 + 0.083282 0.084204 0.103615 0.103639 0.125827 0.159991 + 0.160000 0.206242 0.219545 0.231095 0.275611 0.283942 + 0.284938 0.350142 0.350366 0.351546 0.352660 0.352664 + 0.352725 0.357346 1.112473 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000016 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00273316 + Step Taken. Stepsize is 0.264884 + + Maximum Tolerance Cnvgd? + Gradient 0.008336 0.000300 NO + Displacement 0.184097 0.001200 NO + Energy change -0.002540 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.219375 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5961310711 1.1452727055 -0.0879114776 + 2 C 0.7615229868 -0.1366448637 0.0976451435 + 3 C -0.7615170292 0.1366630183 0.0976426944 + 4 C -1.5961251767 -1.1452582288 -0.0878882318 + 5 H 2.6577875020 0.9228397819 -0.0329331886 + 6 H 1.3607256144 1.8654321374 0.6904313239 + 7 H 1.3925925675 1.6066248231 -1.0494832967 + 8 H 1.0209197418 -0.5862946387 1.0544425802 + 9 H 1.0228336582 -0.8596369124 -0.6724425689 + 10 H -1.0228279631 0.8596398021 -0.6724592601 + 11 H -1.0209134579 0.5863317589 1.0544313062 + 12 H -1.3925870010 -1.6066294067 -1.0494509752 + 13 H -2.6577815889 -0.9228242154 -0.0329139899 + 14 H -1.3607194545 -1.8654022322 0.6904687643 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.18734872 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540881 + C ( 3) 2.571036 1.547368 + C ( 4) 3.928999 2.571036 1.540881 + H ( 5) 1.086100 2.176092 3.510950 4.730309 + H ( 6) 1.086215 2.172269 2.800706 4.291038 1.759007 + H ( 7) 1.085769 2.180170 2.849013 4.174920 1.761151 1.759346 + H ( 8) 2.152711 1.088546 2.148305 2.909688 2.477743 2.501787 + H ( 9) 2.165643 1.088134 2.183930 2.698560 2.501853 3.065550 + H ( 10) 2.698560 2.183930 1.088134 2.165643 3.736297 2.924110 + H ( 11) 2.909688 2.148305 1.088546 2.152711 3.850771 2.727783 + H ( 12) 4.174920 2.849013 2.180170 1.085769 4.882321 4.760581 + H ( 13) 4.730309 3.510950 2.176092 1.086100 5.626877 4.944290 + H ( 14) 4.291038 2.800706 2.172269 1.086215 4.944290 4.617942 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061624 + H ( 9) 2.522167 1.748386 + H ( 10) 2.556245 3.041352 2.672198 + H ( 11) 3.360426 2.354599 3.041352 1.748386 + H ( 12) 4.252320 3.360426 2.556245 2.522167 3.061624 + H ( 13) 4.882321 3.850771 3.736297 2.501853 2.477743 1.761151 + H ( 14) 4.760581 2.727783 2.924110 3.065550 2.501787 1.759346 + H ( 13) + H ( 14) 1.759007 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000181 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3431836104 1.82e-01 + 2 -155.4406855557 1.09e-02 + 3 -155.4638762326 2.82e-03 + 4 -155.4653564872 3.30e-04 + 5 -155.4653757849 1.82e-05 + 6 -155.4653758517 3.29e-06 + 7 -155.4653758536 3.33e-07 + 8 -155.4653758536 5.19e-08 + 9 -155.4653758536 6.27e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4653758536 + Total energy in the final basis set = -155.4653758536 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0318 -11.0318 -1.0269 -0.9428 -0.8276 -0.7583 + -0.6086 -0.5554 -0.5484 -0.5345 -0.4845 -0.4709 -0.4314 -0.4305 + -0.4149 + -- Virtual -- + 0.6010 0.6162 0.6484 0.6840 0.6878 0.7334 0.7493 0.7497 + 0.7688 0.7850 0.7990 0.8013 0.8358 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177820 + 2 C -0.094934 + 3 C -0.094934 + 4 C -0.177820 + 5 H 0.057578 + 6 H 0.056390 + 7 H 0.056504 + 8 H 0.050924 + 9 H 0.051358 + 10 H 0.051358 + 11 H 0.050924 + 12 H 0.056504 + 13 H 0.057578 + 14 H 0.056390 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0309 + Tot 0.0309 + Quadrupole Moments (Debye-Ang) + XX -27.0322 XY -0.3044 YY -27.0563 + XZ 0.0000 YZ 0.0000 ZZ -26.4711 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0843 XYZ 0.1365 + YYZ -0.0050 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.2190 + Hexadecapole Moments (Debye-Ang^3) + XXXX -315.8005 XXXY -78.3724 XXYY -85.7726 + XYYY -78.6764 YYYY -174.5704 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -63.1783 XYZZ -25.6042 YYZZ -34.6232 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -49.9853 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004852 -0.0005079 0.0005079 -0.0004852 0.0001013 -0.0002308 + 2 -0.0004756 0.0002388 -0.0002389 0.0004756 0.0001668 -0.0003620 + 3 -0.0011109 -0.0026908 -0.0026908 -0.0011109 0.0003184 0.0003518 + 7 8 9 10 11 12 + 1 0.0000922 -0.0011038 0.0013276 -0.0013276 0.0011038 -0.0000922 + 2 0.0001965 0.0016216 -0.0013300 0.0013300 -0.0016216 -0.0001965 + 3 0.0002526 0.0009856 0.0018934 0.0018934 0.0009856 0.0002526 + 13 14 + 1 -0.0001013 0.0002308 + 2 -0.0001668 0.0003620 + 3 0.0003184 0.0003517 + Max gradient component = 2.691E-03 + RMS gradient = 1.018E-03 + Gradient time: CPU 1.42 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5961310711 1.1452727055 -0.0879114776 + 2 C 0.7615229868 -0.1366448637 0.0976451435 + 3 C -0.7615170292 0.1366630183 0.0976426944 + 4 C -1.5961251767 -1.1452582288 -0.0878882318 + 5 H 2.6577875020 0.9228397819 -0.0329331886 + 6 H 1.3607256144 1.8654321374 0.6904313239 + 7 H 1.3925925675 1.6066248231 -1.0494832967 + 8 H 1.0209197418 -0.5862946387 1.0544425802 + 9 H 1.0228336582 -0.8596369124 -0.6724425689 + 10 H -1.0228279631 0.8596398021 -0.6724592601 + 11 H -1.0209134579 0.5863317589 1.0544313062 + 12 H -1.3925870010 -1.6066294067 -1.0494509752 + 13 H -2.6577815889 -0.9228242154 -0.0329139899 + 14 H -1.3607194545 -1.8654022322 0.6904687643 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465375854 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 164.998 165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 28 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.882287 0.022049 0.045001 0.078387 0.078399 0.083303 + 0.084191 0.103609 0.103639 0.145835 0.160000 0.160671 + 0.215977 0.232547 0.275609 0.283942 0.284936 0.350033 + 0.350163 0.350366 0.351574 0.352533 0.352664 0.352667 + 0.352728 0.352983 0.357315 1.166364 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000986 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00068044 + Step Taken. Stepsize is 0.159387 + + Maximum Tolerance Cnvgd? + Gradient 0.005013 0.000300 NO + Displacement 0.084781 0.001200 NO + Energy change -0.001715 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.160907 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5924159585 1.1458978410 -0.0808952688 + 2 C 0.7607201550 -0.1381705191 0.1050180882 + 3 C -0.7607141948 0.1381888198 0.1050156086 + 4 C -1.5924100617 -1.1458832252 -0.0808720119 + 5 H 2.6541731872 0.9202327618 -0.0493319932 + 6 H 1.3743659493 1.8621969701 0.7058047524 + 7 H 1.3715005629 1.6144028191 -1.0355303071 + 8 H 1.0290024993 -0.6174723770 1.0451305878 + 9 H 1.0104820434 -0.8376861700 -0.6904472592 + 10 H -1.0104763544 0.8376887028 -0.6904635194 + 11 H -1.0289962186 0.6175093127 1.0451186987 + 12 H -1.3714949916 -1.6144071261 -1.0354978386 + 13 H -2.6541672796 -0.9202175204 -0.0493128474 + 14 H -1.3743597842 -1.8621667601 0.7058421333 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.24400609 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541140 + C ( 3) 2.566566 1.546330 + C ( 4) 3.923694 2.566566 1.541140 + H ( 5) 1.085932 2.174674 3.506690 4.722637 + H ( 6) 1.086060 2.176919 2.809220 4.297577 1.759385 + H ( 7) 1.086107 2.178398 2.833089 4.161168 1.760599 1.758880 + H ( 8) 2.166759 1.088815 2.158223 2.901535 2.490696 2.526495 + H ( 9) 2.155181 1.088333 2.173069 2.691025 2.490588 3.061258 + H ( 10) 2.691025 2.173069 1.088333 2.155181 3.721226 2.947313 + H ( 11) 2.901535 2.158223 1.088815 2.166759 3.854245 2.727734 + H ( 12) 4.161168 2.833089 2.178398 1.086107 4.858284 4.760112 + H ( 13) 4.722637 3.506690 2.174674 1.085932 5.618339 4.953899 + H ( 14) 4.297577 2.809220 2.176919 1.086060 4.953899 4.628864 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.070460 + H ( 9) 2.502430 1.749591 + H ( 10) 2.529065 3.047828 2.625101 + H ( 11) 3.329457 2.400112 3.047828 1.749591 + H ( 12) 4.236654 3.329457 2.529065 2.502430 3.070460 + H ( 13) 4.858284 3.854245 3.721226 2.490588 2.490696 1.760599 + H ( 14) 4.760112 2.727734 2.947313 3.061258 2.526495 1.758880 + H ( 13) + H ( 14) 1.759385 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000181 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3430627528 1.82e-01 + 2 -155.4411243655 1.09e-02 + 3 -155.4643030159 2.82e-03 + 4 -155.4657823788 3.29e-04 + 5 -155.4658015410 1.81e-05 + 6 -155.4658016075 3.25e-06 + 7 -155.4658016093 3.32e-07 + 8 -155.4658016093 5.25e-08 + 9 -155.4658016093 6.33e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 1.00s + SCF energy in the final basis set = -155.4658016093 + Total energy in the final basis set = -155.4658016093 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9425 -0.8274 -0.7585 + -0.6091 -0.5554 -0.5468 -0.5351 -0.4849 -0.4707 -0.4318 -0.4311 + -0.4142 + -- Virtual -- + 0.6019 0.6167 0.6481 0.6831 0.6879 0.7354 0.7504 0.7523 + 0.7689 0.7804 0.7986 0.8006 0.8351 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177869 + 2 C -0.094702 + 3 C -0.094702 + 4 C -0.177869 + 5 H 0.057438 + 6 H 0.056219 + 7 H 0.056600 + 8 H 0.051255 + 9 H 0.051059 + 10 H 0.051059 + 11 H 0.051255 + 12 H 0.056600 + 13 H 0.057438 + 14 H 0.056219 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0126 + Tot 0.0126 + Quadrupole Moments (Debye-Ang) + XX -27.0531 XY -0.3120 YY -27.0583 + XZ 0.0000 YZ 0.0000 ZZ -26.4610 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0773 XYZ 0.0993 + YYZ -0.0749 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.6000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -314.7867 XXXY -78.2502 XXYY -85.6233 + XYYY -78.3922 YYYY -174.7729 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.9777 XYZZ -25.5914 YYZZ -34.5756 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -50.0498 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003032 -0.0002202 0.0002202 0.0003032 -0.0001573 -0.0001111 + 2 -0.0002202 0.0000346 -0.0000346 0.0002201 -0.0001315 -0.0002156 + 3 -0.0024643 0.0010679 0.0010679 -0.0024643 0.0001438 0.0000124 + 7 8 9 10 11 12 + 1 0.0001530 -0.0009839 0.0010773 -0.0010773 0.0009839 -0.0001530 + 2 0.0005044 -0.0002232 -0.0002069 0.0002069 0.0002232 -0.0005044 + 3 -0.0000644 0.0006131 0.0006915 0.0006915 0.0006131 -0.0000644 + 13 14 + 1 0.0001573 0.0001111 + 2 0.0001315 0.0002156 + 3 0.0001438 0.0000124 + Max gradient component = 2.464E-03 + RMS gradient = 7.199E-04 + Gradient time: CPU 1.25 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5924159585 1.1458978410 -0.0808952688 + 2 C 0.7607201550 -0.1381705191 0.1050180882 + 3 C -0.7607141948 0.1381888198 0.1050156086 + 4 C -1.5924100617 -1.1458832252 -0.0808720119 + 5 H 2.6541731872 0.9202327618 -0.0493319932 + 6 H 1.3743659493 1.8621969701 0.7058047524 + 7 H 1.3715005629 1.6144028191 -1.0355303071 + 8 H 1.0290024993 -0.6174723770 1.0451305878 + 9 H 1.0104820434 -0.8376861700 -0.6904472592 + 10 H -1.0104763544 0.8376887028 -0.6904635194 + 11 H -1.0289962186 0.6175093127 1.0451186987 + 12 H -1.3714949916 -1.6144071261 -1.0354978386 + 13 H -2.6541672796 -0.9202175204 -0.0493128474 + 14 H -1.3743597842 -1.8621667601 0.7058421333 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465801609 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 165.000 165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.855531 0.017971 0.045002 0.078298 0.083353 0.084102 + 0.103639 0.103763 0.136893 0.159997 0.160000 0.162480 + 0.205028 0.219545 0.234829 0.276346 0.283942 0.285031 + 0.350315 0.351497 0.352533 0.352719 0.352774 0.358698 + 1.208326 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000539 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00015103 + Step Taken. Stepsize is 0.067059 + + Maximum Tolerance Cnvgd? + Gradient 0.003890 0.000300 NO + Displacement 0.035910 0.001200 NO + Energy change -0.000426 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.081243 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5936272518 1.1466288673 -0.0772887825 + 2 C 0.7613129236 -0.1371989707 0.1084990977 + 3 C -0.7613069622 0.1372173404 0.1084966375 + 4 C -1.5936213538 -1.1466141800 -0.0772655107 + 5 H 2.6559733585 0.9212445295 -0.0589366327 + 6 H 1.3842537234 1.8604401107 0.7141443376 + 7 H 1.3623418522 1.6170618903 -1.0281522647 + 8 H 1.0397851274 -0.6259857716 1.0400912643 + 9 H 1.0010476036 -0.8270239849 -0.6986084776 + 10 H -1.0010419175 0.8270263559 -0.6986245297 + 11 H -1.0397788485 0.6260226073 1.0400792101 + 12 H -1.3623362784 -1.6170660510 -1.0281197466 + 13 H -2.6559674542 -0.9212294785 -0.0589174662 + 14 H -1.3842475554 -1.8604097354 0.7141816870 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.21611260 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541259 + C ( 3) 2.568880 1.547151 + C ( 4) 3.926515 2.568880 1.541259 + H ( 5) 1.086146 2.176712 3.510062 4.726038 + H ( 6) 1.086154 2.178399 2.817754 4.305397 1.759833 + H ( 7) 1.085791 2.175004 2.826976 4.156899 1.759836 1.759349 + H ( 8) 2.167358 1.088266 2.166629 2.907640 2.492759 2.531247 + H ( 9) 2.152323 1.088464 2.164965 2.687101 2.490864 3.060258 + H ( 10) 2.687101 2.164965 1.088464 2.152323 3.713736 2.958631 + H ( 11) 2.907640 2.166629 1.088266 2.167358 3.866985 2.739700 + H ( 12) 4.156899 2.826976 2.175004 1.085791 4.850685 4.761543 + H ( 13) 4.726038 3.510062 2.176712 1.086146 5.622404 4.965752 + H ( 14) 4.305397 2.817754 2.178399 1.086154 4.965752 4.637814 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.068051 + H ( 9) 2.492527 1.750712 + H ( 10) 2.513628 3.049484 2.596968 + H ( 11) 3.321133 2.427367 3.049484 1.750712 + H ( 12) 4.228883 3.321133 2.513628 2.492527 3.068051 + H ( 13) 4.850685 3.866985 3.713736 2.490864 2.492759 1.759836 + H ( 14) 4.761543 2.739700 2.958631 3.060258 2.531247 1.759349 + H ( 13) + H ( 14) 1.759833 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000182 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3423470175 1.82e-01 + 2 -155.4411955071 1.09e-02 + 3 -155.4643791529 2.82e-03 + 4 -155.4658590404 3.28e-04 + 5 -155.4658780892 1.81e-05 + 6 -155.4658781555 3.25e-06 + 7 -155.4658781573 3.27e-07 + 8 -155.4658781574 5.04e-08 + 9 -155.4658781574 6.14e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4658781574 + Total energy in the final basis set = -155.4658781574 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0270 -0.9426 -0.8274 -0.7584 + -0.6095 -0.5551 -0.5465 -0.5356 -0.4846 -0.4706 -0.4323 -0.4302 + -0.4149 + -- Virtual -- + 0.5999 0.6175 0.6495 0.6837 0.6880 0.7350 0.7507 0.7537 + 0.7689 0.7783 0.7979 0.8006 0.8351 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177876 + 2 C -0.094777 + 3 C -0.094777 + 4 C -0.177876 + 5 H 0.057500 + 6 H 0.056227 + 7 H 0.056557 + 8 H 0.051407 + 9 H 0.050961 + 10 H 0.050961 + 11 H 0.051407 + 12 H 0.056557 + 13 H 0.057500 + 14 H 0.056227 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0041 + Tot 0.0041 + Quadrupole Moments (Debye-Ang) + XX -27.0404 XY -0.3051 YY -27.0718 + XZ 0.0000 YZ 0.0000 ZZ -26.4587 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1312 XYZ 0.0959 + YYZ -0.1007 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7849 + Hexadecapole Moments (Debye-Ang^3) + XXXX -315.0423 XXXY -78.3326 XXYY -85.6979 + XYYY -78.5273 YYYY -174.9054 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -63.0351 XYZZ -25.6640 YYZZ -34.5705 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -50.0795 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001467 0.0002485 -0.0002485 -0.0001467 0.0001406 -0.0000938 + 2 -0.0003782 0.0005509 -0.0005508 0.0003782 0.0001583 -0.0001542 + 3 -0.0024441 0.0023756 0.0023756 -0.0024441 -0.0000512 0.0000799 + 7 8 9 10 11 12 + 1 0.0000512 -0.0002823 0.0002724 -0.0002724 0.0002823 -0.0000512 + 2 -0.0000426 -0.0000610 0.0002210 -0.0002210 0.0000610 0.0000426 + 3 0.0000435 -0.0000102 0.0000066 0.0000066 -0.0000102 0.0000435 + 13 14 + 1 -0.0001406 0.0000938 + 2 -0.0001583 0.0001542 + 3 -0.0000512 0.0000799 + Max gradient component = 2.444E-03 + RMS gradient = 7.699E-04 + Gradient time: CPU 1.42 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5936272518 1.1466288673 -0.0772887825 + 2 C 0.7613129236 -0.1371989707 0.1084990977 + 3 C -0.7613069622 0.1372173404 0.1084966375 + 4 C -1.5936213538 -1.1466141800 -0.0772655107 + 5 H 2.6559733585 0.9212445295 -0.0589366327 + 6 H 1.3842537234 1.8604401107 0.7141443376 + 7 H 1.3623418522 1.6170618903 -1.0281522647 + 8 H 1.0397851274 -0.6259857716 1.0400912643 + 9 H 1.0010476036 -0.8270239849 -0.6986084776 + 10 H -1.0010419175 0.8270263559 -0.6986245297 + 11 H -1.0397788485 0.6260226073 1.0400792101 + 12 H -1.3623362784 -1.6170660510 -1.0281197466 + 13 H -2.6559674542 -0.9212294785 -0.0589174662 + 14 H -1.3842475554 -1.8604097354 0.7141816870 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465878157 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 165.000 165.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019122 0.045001 0.078295 0.083496 0.084073 0.103908 + 0.121866 0.160049 0.168054 0.193796 0.240908 0.282947 + 0.284883 0.350455 0.351447 0.352713 0.353112 0.361407 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000942 + Step Taken. Stepsize is 0.007949 + + Maximum Tolerance Cnvgd? + Gradient 0.000911 0.000300 NO + Displacement 0.005525 0.001200 NO + Energy change -0.000077 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.013689 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5923430963 1.1466899954 -0.0770576137 + 2 C 0.7608473281 -0.1375252524 0.1088019181 + 3 C -0.7608413666 0.1375436282 0.1087994512 + 4 C -1.5923371982 -1.1466753035 -0.0770343412 + 5 H 2.6541973121 0.9196294959 -0.0598028284 + 6 H 1.3848143713 1.8610849167 0.7143697135 + 7 H 1.3603382585 1.6175917184 -1.0276373016 + 8 H 1.0415691754 -0.6263142758 1.0398147619 + 9 H 0.9981839137 -0.8278455584 -0.6987400882 + 10 H -0.9981782275 0.8278479268 -0.6987561576 + 11 H -1.0415628965 0.6263511061 1.0398027018 + 12 H -1.3603326845 -1.6175958689 -1.0276047737 + 13 H -2.6541914081 -0.9196144621 -0.0597836945 + 14 H -1.3848082033 -1.8610545369 0.7144070759 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.24560914 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541148 + C ( 3) 2.567177 1.546350 + C ( 4) 3.924502 2.567177 1.541148 + H ( 5) 1.085997 2.175035 3.507503 4.722602 + H ( 6) 1.086179 2.179562 2.818004 4.305389 1.759834 + H ( 7) 1.085899 2.175160 2.825143 4.154890 1.760093 1.759112 + H ( 8) 2.166633 1.088349 2.167707 2.907850 2.489914 2.531973 + H ( 9) 2.153672 1.088575 2.162930 2.683090 2.490841 3.062141 + H ( 10) 2.683090 2.162930 1.088575 2.153672 3.708980 2.956883 + H ( 11) 2.907850 2.167707 1.088349 2.166633 3.867013 2.741857 + H ( 12) 4.154890 2.825143 2.175160 1.085899 4.846711 4.761463 + H ( 13) 4.722602 3.507503 2.175035 1.085997 5.617990 4.964390 + H ( 14) 4.305389 2.818004 2.179562 1.086179 4.964390 4.639518 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067749 + H ( 9) 2.493891 1.750734 + H ( 10) 2.508876 3.049227 2.593604 + H ( 11) 3.320541 2.430763 3.049227 1.750734 + H ( 12) 4.227114 3.320541 2.508876 2.493891 3.067749 + H ( 13) 4.846711 3.867013 3.708980 2.490841 2.489914 1.760093 + H ( 14) 4.761463 2.741857 2.956883 3.062141 2.531973 1.759112 + H ( 13) + H ( 14) 1.759834 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000182 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3435218178 1.82e-01 + 2 -155.4412078995 1.09e-02 + 3 -155.4643835590 2.82e-03 + 4 -155.4658626675 3.28e-04 + 5 -155.4658817057 1.81e-05 + 6 -155.4658817719 3.24e-06 + 7 -155.4658817737 3.26e-07 + 8 -155.4658817738 5.05e-08 + 9 -155.4658817738 6.14e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 1.00s + SCF energy in the final basis set = -155.4658817738 + Total energy in the final basis set = -155.4658817738 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0272 -0.9426 -0.8274 -0.7584 + -0.6095 -0.5552 -0.5464 -0.5355 -0.4849 -0.4705 -0.4323 -0.4305 + -0.4147 + -- Virtual -- + 0.6009 0.6171 0.6496 0.6833 0.6876 0.7356 0.7507 0.7535 + 0.7691 0.7785 0.7980 0.8008 0.8352 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177882 + 2 C -0.094744 + 3 C -0.094744 + 4 C -0.177882 + 5 H 0.057462 + 6 H 0.056271 + 7 H 0.056497 + 8 H 0.051398 + 9 H 0.050998 + 10 H 0.050998 + 11 H 0.051398 + 12 H 0.056497 + 13 H 0.057462 + 14 H 0.056271 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0040 + Tot 0.0040 + Quadrupole Moments (Debye-Ang) + XX -27.0489 XY -0.3089 YY -27.0658 + XZ 0.0000 YZ 0.0000 ZZ -26.4601 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1214 XYZ 0.1003 + YYZ -0.1023 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7979 + Hexadecapole Moments (Debye-Ang^3) + XXXX -314.7366 XXXY -78.3148 XXYY -85.6447 + XYYY -78.4337 YYYY -174.8970 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.9636 XYZZ -25.6410 YYZZ -34.5720 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -50.0782 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001568 0.0000055 -0.0000055 0.0001568 -0.0000675 0.0000152 + 2 -0.0002259 0.0003940 -0.0003939 0.0002259 -0.0000741 0.0000500 + 3 -0.0020590 0.0021005 0.0021005 -0.0020590 0.0000042 -0.0000113 + 7 8 9 10 11 12 + 1 -0.0000171 -0.0000315 -0.0000186 0.0000186 0.0000315 0.0000171 + 2 0.0000446 -0.0000495 -0.0000286 0.0000286 0.0000495 -0.0000446 + 3 -0.0000122 0.0000125 -0.0000346 -0.0000346 0.0000125 -0.0000122 + 13 14 + 1 0.0000675 -0.0000152 + 2 0.0000741 -0.0000500 + 3 0.0000042 -0.0000113 + Max gradient component = 2.100E-03 + RMS gradient = 6.511E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5923430963 1.1466899954 -0.0770576137 + 2 C 0.7608473281 -0.1375252524 0.1088019181 + 3 C -0.7608413666 0.1375436282 0.1087994512 + 4 C -1.5923371982 -1.1466753035 -0.0770343412 + 5 H 2.6541973121 0.9196294959 -0.0598028284 + 6 H 1.3848143713 1.8610849167 0.7143697135 + 7 H 1.3603382585 1.6175917184 -1.0276373016 + 8 H 1.0415691754 -0.6263142758 1.0398147619 + 9 H 0.9981839137 -0.8278455584 -0.6987400882 + 10 H -0.9981782275 0.8278479268 -0.6987561576 + 11 H -1.0415628965 0.6263511061 1.0398027018 + 12 H -1.3603326845 -1.6175958689 -1.0276047737 + 13 H -2.6541914081 -0.9196144621 -0.0597836945 + 14 H -1.3848082033 -1.8610545369 0.7144070759 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465881774 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 165.000 165.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019220 0.044891 0.078291 0.083559 0.084130 0.102980 + 0.113786 0.160070 0.174576 0.195592 0.249323 0.284806 + 0.325051 0.351063 0.351453 0.352723 0.356544 0.380351 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000097 + Step Taken. Stepsize is 0.002997 + + Maximum Tolerance Cnvgd? + Gradient 0.000350 0.000300 NO + Displacement 0.001576 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004900 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5929121551 1.1467853380 -0.0771623950 + 2 C 0.7610824497 -0.1372898147 0.1086593169 + 3 C -0.7610764883 0.1373081876 0.1086568549 + 4 C -1.5929062570 -1.1467706482 -0.0771391204 + 5 H 2.6548866491 0.9201002159 -0.0594793020 + 6 H 1.3849355390 1.8610976786 0.7141809983 + 7 H 1.3612670859 1.6175424228 -1.0278756253 + 8 H 1.0419107639 -0.6255436868 1.0399114618 + 9 H 0.9987558967 -0.8278845646 -0.6984859085 + 10 H -0.9987502105 0.8278869381 -0.6985019785 + 11 H -1.0419044850 0.6255805190 1.0398994170 + 12 H -1.3612615120 -1.6175465781 -1.0278430981 + 13 H -2.6548807450 -0.9200851756 -0.0594601586 + 14 H -1.3849293710 -1.8610673025 0.7142183611 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.22982328 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541207 + C ( 3) 2.568041 1.546729 + C ( 4) 3.925537 2.568041 1.541207 + H ( 5) 1.086043 2.175509 3.508538 4.723983 + H ( 6) 1.086150 2.179312 2.818418 4.305926 1.759773 + H ( 7) 1.085876 2.175171 2.826153 4.156016 1.760020 1.759159 + H ( 8) 2.166243 1.088341 2.167935 2.908907 2.489853 2.531235 + H ( 9) 2.153691 1.088528 2.163351 2.684115 2.491295 3.061926 + H ( 10) 2.684115 2.163351 1.088528 2.153691 3.710245 2.957221 + H ( 11) 2.908907 2.167935 1.088341 2.166243 3.868028 2.742653 + H ( 12) 4.156016 2.826153 2.175171 1.085876 4.848384 4.762060 + H ( 13) 4.723983 3.508538 2.175509 1.086043 5.619601 4.965241 + H ( 14) 4.305926 2.818418 2.179312 1.086150 4.965241 4.639684 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067437 + H ( 9) 2.493998 1.750665 + H ( 10) 2.510324 3.049400 2.594535 + H ( 11) 3.321884 2.430555 3.049400 1.750665 + H ( 12) 4.228234 3.321884 2.510324 2.493998 3.067437 + H ( 13) 4.848384 3.868028 3.710245 2.491295 2.489853 1.760020 + H ( 14) 4.762060 2.742653 2.957221 3.061926 2.531235 1.759159 + H ( 13) + H ( 14) 1.759773 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000182 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3429034052 1.82e-01 + 2 -155.4412038423 1.09e-02 + 3 -155.4643836015 2.82e-03 + 4 -155.4658631207 3.28e-04 + 5 -155.4658821721 1.81e-05 + 6 -155.4658822383 3.25e-06 + 7 -155.4658822402 3.26e-07 + 8 -155.4658822402 5.04e-08 + 9 -155.4658822402 6.14e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4658822402 + Total energy in the final basis set = -155.4658822402 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9426 -0.8274 -0.7584 + -0.6095 -0.5552 -0.5464 -0.5356 -0.4848 -0.4705 -0.4323 -0.4304 + -0.4148 + -- Virtual -- + 0.6005 0.6172 0.6496 0.6835 0.6877 0.7354 0.7507 0.7534 + 0.7690 0.7785 0.7980 0.8008 0.8352 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177887 + 2 C -0.094753 + 3 C -0.094753 + 4 C -0.177887 + 5 H 0.057477 + 6 H 0.056277 + 7 H 0.056497 + 8 H 0.051387 + 9 H 0.051003 + 10 H 0.051003 + 11 H 0.051387 + 12 H 0.056497 + 13 H 0.057477 + 14 H 0.056277 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0043 + Tot 0.0043 + Quadrupole Moments (Debye-Ang) + XX -27.0448 XY -0.3074 YY -27.0672 + XZ 0.0000 YZ 0.0000 ZZ -26.4605 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1191 XYZ 0.1003 + YYZ -0.1013 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7917 + Hexadecapole Moments (Debye-Ang^3) + XXXX -314.9002 XXXY -78.3421 XXYY -85.6747 + XYYY -78.4810 YYYY -174.9141 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.9957 XYZZ -25.6546 YYZZ -34.5755 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -50.0773 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000369 0.0001201 -0.0001201 0.0000369 -0.0000026 0.0000082 + 2 -0.0002583 0.0004453 -0.0004453 0.0002582 0.0000008 -0.0000045 + 3 -0.0020345 0.0020320 0.0020320 -0.0020345 -0.0000076 -0.0000075 + 7 8 9 10 11 12 + 1 -0.0000059 0.0000052 0.0000019 -0.0000019 -0.0000052 0.0000059 + 2 0.0000099 0.0000004 0.0000023 -0.0000023 -0.0000004 -0.0000099 + 3 -0.0000015 0.0000088 0.0000103 0.0000103 0.0000088 -0.0000015 + 13 14 + 1 0.0000026 -0.0000082 + 2 -0.0000008 0.0000045 + 3 -0.0000076 -0.0000075 + Max gradient component = 2.034E-03 + RMS gradient = 6.381E-04 + Gradient time: CPU 1.37 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5929121551 1.1467853380 -0.0771623950 + 2 C 0.7610824497 -0.1372898147 0.1086593169 + 3 C -0.7610764883 0.1373081876 0.1086568549 + 4 C -1.5929062570 -1.1467706482 -0.0771391204 + 5 H 2.6548866491 0.9201002159 -0.0594793020 + 6 H 1.3849355390 1.8610976786 0.7141809983 + 7 H 1.3612670859 1.6175424228 -1.0278756253 + 8 H 1.0419107639 -0.6255436868 1.0399114618 + 9 H 0.9987558967 -0.8278845646 -0.6984859085 + 10 H -0.9987502105 0.8278869381 -0.6985019785 + 11 H -1.0419044850 0.6255805190 1.0398994170 + 12 H -1.3612615120 -1.6175465781 -1.0278430981 + 13 H -2.6548807450 -0.9200851756 -0.0594601586 + 14 H -1.3849293710 -1.8610673025 0.7142183611 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465882240 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 165.000 165.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018961 0.044278 0.078431 0.083579 0.084096 0.103991 + 0.113841 0.160293 0.172119 0.194313 0.241908 0.284397 + 0.340165 0.351299 0.351467 0.352723 0.358854 0.400984 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000002 + Step Taken. Stepsize is 0.000483 + + Maximum Tolerance Cnvgd? + Gradient 0.000036 0.000300 YES + Displacement 0.000279 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541207 + C ( 3) 2.568041 1.546729 + C ( 4) 3.925537 2.568041 1.541207 + H ( 5) 1.086043 2.175509 3.508538 4.723983 + H ( 6) 1.086150 2.179312 2.818418 4.305926 1.759773 + H ( 7) 1.085876 2.175171 2.826153 4.156016 1.760020 1.759159 + H ( 8) 2.166243 1.088341 2.167935 2.908907 2.489853 2.531235 + H ( 9) 2.153691 1.088528 2.163351 2.684115 2.491295 3.061926 + H ( 10) 2.684115 2.163351 1.088528 2.153691 3.710245 2.957221 + H ( 11) 2.908907 2.167935 1.088341 2.166243 3.868028 2.742653 + H ( 12) 4.156016 2.826153 2.175171 1.085876 4.848384 4.762060 + H ( 13) 4.723983 3.508538 2.175509 1.086043 5.619601 4.965241 + H ( 14) 4.305926 2.818418 2.179312 1.086150 4.965241 4.639684 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067437 + H ( 9) 2.493998 1.750665 + H ( 10) 2.510324 3.049400 2.594535 + H ( 11) 3.321884 2.430555 3.049400 1.750665 + H ( 12) 4.228234 3.321884 2.510324 2.493998 3.067437 + H ( 13) 4.848384 3.868028 3.710245 2.491295 2.489853 1.760020 + H ( 14) 4.762060 2.742653 2.957221 3.061926 2.531235 1.759159 + H ( 13) + H ( 14) 1.759773 + + Final energy is -155.465882240183 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5929121551 1.1467853380 -0.0771623950 + 2 C 0.7610824497 -0.1372898147 0.1086593169 + 3 C -0.7610764883 0.1373081876 0.1086568549 + 4 C -1.5929062570 -1.1467706482 -0.0771391204 + 5 H 2.6548866491 0.9201002159 -0.0594793020 + 6 H 1.3849355390 1.8610976786 0.7141809983 + 7 H 1.3612670859 1.6175424228 -1.0278756253 + 8 H 1.0419107639 -0.6255436868 1.0399114618 + 9 H 0.9987558967 -0.8278845646 -0.6984859085 + 10 H -0.9987502105 0.8278869381 -0.6985019785 + 11 H -1.0419044850 0.6255805190 1.0398994170 + 12 H -1.3612615120 -1.6175465781 -1.0278430981 + 13 H -2.6548807450 -0.9200851756 -0.0594601586 + 14 H -1.3849293710 -1.8610673025 0.7142183611 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088341 +H 1 1.088528 2 107.068533 +C 1 1.541207 2 109.735207 3 -117.856917 0 +H 4 1.085876 1 110.586585 2 177.009176 0 +H 4 1.086043 1 110.603543 2 57.088771 0 +H 4 1.086150 1 110.900295 2 -62.983679 0 +C 1 1.546729 2 109.486310 3 118.168033 0 +H 8 1.088341 1 109.486310 2 49.635833 0 +H 8 1.088528 1 109.117561 2 166.519187 0 +C 8 1.541207 1 112.534337 2 -72.682088 0 +H 11 1.085876 8 110.586585 1 -60.813468 0 +H 11 1.086043 8 110.603543 1 179.266127 0 +H 11 1.086150 8 110.900295 1 59.193678 0 +$end + +PES scan, value: 165.0000 energy: -155.4658822402 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541207 + C ( 3) 2.568041 1.546729 + C ( 4) 3.925537 2.568041 1.541207 + H ( 5) 1.086043 2.175509 3.508538 4.723983 + H ( 6) 1.086150 2.179312 2.818418 4.305926 1.759773 + H ( 7) 1.085876 2.175171 2.826153 4.156016 1.760020 1.759159 + H ( 8) 2.166243 1.088341 2.167935 2.908907 2.489853 2.531235 + H ( 9) 2.153691 1.088528 2.163351 2.684115 2.491295 3.061926 + H ( 10) 2.684115 2.163351 1.088528 2.153691 3.710245 2.957221 + H ( 11) 2.908907 2.167935 1.088341 2.166243 3.868028 2.742653 + H ( 12) 4.156016 2.826153 2.175171 1.085876 4.848384 4.762060 + H ( 13) 4.723983 3.508538 2.175509 1.086043 5.619601 4.965241 + H ( 14) 4.305926 2.818418 2.179312 1.086150 4.965241 4.639684 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067437 + H ( 9) 2.493998 1.750665 + H ( 10) 2.510324 3.049400 2.594535 + H ( 11) 3.321884 2.430555 3.049400 1.750665 + H ( 12) 4.228234 3.321884 2.510324 2.493998 3.067437 + H ( 13) 4.848384 3.868028 3.710245 2.491295 2.489853 1.760020 + H ( 14) 4.762060 2.742653 2.957221 3.061926 2.531235 1.759159 + H ( 13) + H ( 14) 1.759773 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000182 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3429033871 1.82e-01 + 2 -155.4412038241 1.09e-02 + 3 -155.4643835833 2.82e-03 + 4 -155.4658631026 3.28e-04 + 5 -155.4658821539 1.81e-05 + 6 -155.4658822202 3.25e-06 + 7 -155.4658822220 3.26e-07 + 8 -155.4658822220 5.04e-08 + 9 -155.4658822220 6.14e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4658822220 + Total energy in the final basis set = -155.4658822220 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9426 -0.8274 -0.7584 + -0.6095 -0.5552 -0.5464 -0.5356 -0.4848 -0.4705 -0.4323 -0.4304 + -0.4148 + -- Virtual -- + 0.6005 0.6172 0.6496 0.6835 0.6877 0.7354 0.7507 0.7534 + 0.7690 0.7785 0.7980 0.8008 0.8352 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177887 + 2 C -0.094753 + 3 C -0.094753 + 4 C -0.177887 + 5 H 0.057477 + 6 H 0.056277 + 7 H 0.056497 + 8 H 0.051387 + 9 H 0.051003 + 10 H 0.051003 + 11 H 0.051387 + 12 H 0.056497 + 13 H 0.057477 + 14 H 0.056277 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0043 + Tot 0.0043 + Quadrupole Moments (Debye-Ang) + XX -27.0448 XY -0.3074 YY -27.0672 + XZ 0.0000 YZ 0.0000 ZZ -26.4605 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1191 XYZ 0.1003 + YYZ -0.1013 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7917 + Hexadecapole Moments (Debye-Ang^3) + XXXX -314.9002 XXXY -78.3421 XXYY -85.6747 + XYYY -78.4810 YYYY -174.9141 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.9957 XYZZ -25.6546 YYZZ -34.5755 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -50.0773 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000369 0.0001201 -0.0001201 0.0000369 -0.0000026 0.0000082 + 2 -0.0002583 0.0004453 -0.0004453 0.0002582 0.0000008 -0.0000045 + 3 -0.0020345 0.0020320 0.0020320 -0.0020345 -0.0000076 -0.0000075 + 7 8 9 10 11 12 + 1 -0.0000059 0.0000052 0.0000019 -0.0000019 -0.0000052 0.0000059 + 2 0.0000099 0.0000004 0.0000023 -0.0000023 -0.0000004 -0.0000099 + 3 -0.0000015 0.0000088 0.0000103 0.0000103 0.0000088 -0.0000015 + 13 14 + 1 0.0000026 -0.0000082 + 2 -0.0000008 0.0000045 + 3 -0.0000076 -0.0000075 + Max gradient component = 2.034E-03 + RMS gradient = 6.381E-04 + Gradient time: CPU 1.22 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5929121551 1.1467853380 -0.0771623950 + 2 C 0.7610824497 -0.1372898147 0.1086593169 + 3 C -0.7610764883 0.1373081876 0.1086568549 + 4 C -1.5929062570 -1.1467706482 -0.0771391204 + 5 H 2.6548866491 0.9201002159 -0.0594793020 + 6 H 1.3849355390 1.8610976786 0.7141809983 + 7 H 1.3612670859 1.6175424228 -1.0278756253 + 8 H 1.0419107639 -0.6255436868 1.0399114618 + 9 H 0.9987558967 -0.8278845646 -0.6984859085 + 10 H -0.9987502105 0.8278869381 -0.6985019785 + 11 H -1.0419044850 0.6255805190 1.0398994170 + 12 H -1.3612615120 -1.6175465781 -1.0278430981 + 13 H -2.6548807450 -0.9200851756 -0.0594601586 + 14 H -1.3849293710 -1.8610673025 0.7142183611 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465882222 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 165.000 180.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053756 0.078426 0.083227 + 0.083227 0.083460 0.083460 0.103347 0.103349 0.120712 + 0.131891 0.160000 0.160000 0.160000 0.160000 0.160000 + 0.160000 0.219560 0.219560 0.279310 0.284123 0.284123 + 0.349833 0.349833 0.350050 0.350050 0.352614 0.352614 + 0.352740 0.352740 0.352936 0.352936 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03323419 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03312011 + Step Taken. Stepsize is 0.253390 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253390 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.850881 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5978269143 1.1528285672 -0.0192701805 + 2 C 0.7603674218 -0.1409473712 -0.0132665990 + 3 C -0.7603615019 0.1409633273 -0.0132691338 + 4 C -1.5978209964 -1.1528127299 -0.0192467844 + 5 H 2.6574953854 0.9224385112 0.0400611366 + 6 H 1.3399761665 1.7851868335 0.8253519553 + 7 H 1.4227302738 1.7167563810 -0.9305514885 + 8 H 1.0401736662 -0.6289259202 0.9184234226 + 9 H 0.9887279489 -0.8340113486 -0.8209998860 + 10 H -0.9887223044 0.8340112936 -0.8210160808 + 11 H -1.0401674287 0.6289603443 0.9184113103 + 12 H -1.4227246667 -1.7167586071 -0.9305169737 + 13 H -2.6574894473 -0.9224214978 0.0400803273 + 14 H -1.3399699607 -1.7851542538 0.8253877980 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23715786 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541178 + C ( 3) 2.566118 1.546638 + C ( 4) 3.940577 2.566118 1.541178 + H ( 5) 1.086047 2.175483 3.506464 4.734755 + H ( 6) 1.086163 2.179271 2.796100 4.239793 1.759794 + H ( 7) 1.085867 2.175132 2.844366 4.264813 1.760021 1.759184 + H ( 8) 2.089233 1.088329 2.168573 2.848280 2.407069 2.434437 + H ( 9) 2.227399 1.088540 2.159240 2.726661 2.571250 3.113527 + H ( 10) 2.726661 2.159240 1.088540 2.227399 3.747556 3.006343 + H ( 11) 2.848280 2.168573 1.088329 2.089233 3.811868 2.647754 + H ( 12) 4.264813 2.844366 2.175132 1.085867 4.955359 4.793664 + H ( 13) 4.734755 3.506464 2.175483 1.086047 5.626062 4.891577 + H ( 14) 4.239793 2.796100 2.179271 1.086163 4.891577 4.464241 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.011193 + H ( 9) 2.589744 1.752227 + H ( 10) 2.570280 3.046679 2.587008 + H ( 11) 3.266164 2.431069 3.046679 1.752227 + H ( 12) 4.459332 3.266164 2.570280 2.589744 3.011193 + H ( 13) 4.955359 3.811868 3.747556 2.571250 2.407069 1.760021 + H ( 14) 4.793664 2.647754 3.006343 3.113527 2.434437 1.759184 + H ( 13) + H ( 14) 1.759794 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000188 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3450810972 1.82e-01 + 2 -155.4375499383 1.09e-02 + 3 -155.4607378731 2.82e-03 + 4 -155.4622189645 3.25e-04 + 5 -155.4622376935 1.84e-05 + 6 -155.4622377625 3.31e-06 + 7 -155.4622377645 3.97e-07 + 8 -155.4622377645 6.90e-08 + 9 -155.4622377645 7.15e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4622377645 + Total energy in the final basis set = -155.4622377645 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0319 -11.0318 -1.0273 -0.9429 -0.8271 -0.7582 + -0.6100 -0.5551 -0.5455 -0.5373 -0.4871 -0.4700 -0.4302 -0.4282 + -0.4141 + -- Virtual -- + 0.6019 0.6095 0.6475 0.6861 0.6897 0.7364 0.7465 0.7504 + 0.7674 0.7886 0.7990 0.8002 0.8340 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177619 + 2 C -0.095454 + 3 C -0.095454 + 4 C -0.177619 + 5 H 0.057553 + 6 H 0.058311 + 7 H 0.054392 + 8 H 0.049673 + 9 H 0.053145 + 10 H 0.053145 + 11 H 0.049673 + 12 H 0.054392 + 13 H 0.057553 + 14 H 0.058311 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0560 + Tot 0.0560 + Quadrupole Moments (Debye-Ang) + XX -27.0468 XY -0.3015 YY -27.0444 + XZ 0.0000 YZ 0.0000 ZZ -26.4787 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.7062 XYZ 0.2183 + YYZ 0.2152 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.8872 + Hexadecapole Moments (Debye-Ang^3) + XXXX -316.1810 XXXY -79.0386 XXYY -86.1896 + XYYY -79.2717 YYYY -176.6714 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.8992 XYZZ -25.7663 YYZZ -34.3025 + XZZZ 0.0008 YZZZ 0.0006 ZZZZ -48.6788 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005885 0.0012753 -0.0012754 0.0005886 0.0000351 0.0013726 + 2 -0.0001984 -0.0011556 0.0011552 0.0001987 -0.0000053 0.0020320 + 3 0.0155951 -0.0201608 -0.0201608 0.0155951 0.0001320 -0.0002126 + 7 8 9 10 11 12 + 1 -0.0014058 0.0066227 -0.0067520 0.0067520 -0.0066227 0.0014058 + 2 -0.0022078 0.0092612 -0.0074115 0.0074115 -0.0092612 0.0022078 + 3 -0.0001613 0.0015679 0.0032396 0.0032394 0.0015681 -0.0001613 + 13 14 + 1 -0.0000351 -0.0013726 + 2 0.0000053 -0.0020320 + 3 0.0001320 -0.0002125 + Max gradient component = 2.016E-02 + RMS gradient = 6.579E-03 + Gradient time: CPU 1.66 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5978269143 1.1528285672 -0.0192701805 + 2 C 0.7603674218 -0.1409473712 -0.0132665990 + 3 C -0.7603615019 0.1409633273 -0.0132691338 + 4 C -1.5978209964 -1.1528127299 -0.0192467844 + 5 H 2.6574953854 0.9224385112 0.0400611366 + 6 H 1.3399761665 1.7851868335 0.8253519553 + 7 H 1.4227302738 1.7167563810 -0.9305514885 + 8 H 1.0401736662 -0.6289259202 0.9184234226 + 9 H 0.9887279489 -0.8340113486 -0.8209998860 + 10 H -0.9887223044 0.8340112936 -0.8210160808 + 11 H -1.0401674287 0.6289603443 0.9184113103 + 12 H -1.4227246667 -1.7167586071 -0.9305169737 + 13 H -2.6574894473 -0.9224214978 0.0400803273 + 14 H -1.3399699607 -1.7851542538 0.8253877980 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462237765 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 179.518 180.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 31 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.927896 0.045003 0.060779 0.078433 0.078439 0.083227 + 0.083277 0.083460 0.083808 0.103347 0.103349 0.131891 + 0.145941 0.160000 0.182225 0.219560 0.219706 0.279335 + 0.284123 0.284264 0.349833 0.349898 0.350050 0.350433 + 0.352614 0.352696 0.352740 0.352741 0.352936 0.353173 + 1.087552 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00063047 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00401802 + Step Taken. Stepsize is 0.168567 + + Maximum Tolerance Cnvgd? + Gradient 0.028670 0.000300 NO + Displacement 0.130398 0.001200 NO + Energy change 0.003644 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.186815 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5980805618 1.1527851808 -0.0178785606 + 2 C 0.7599257768 -0.1415525947 -0.0178457263 + 3 C -0.7599198585 0.1415684601 -0.0178482733 + 4 C -1.5980746435 -1.1527693159 -0.0178551653 + 5 H 2.6570729931 0.9221039290 0.0508997457 + 6 H 1.3256901546 1.7684618777 0.8336078070 + 7 H 1.4378756026 1.7344891747 -0.9216097555 + 8 H 1.0097362286 -0.6581423147 0.9082060050 + 9 H 1.0188454498 -0.8102659357 -0.8356311007 + 10 H -1.0188398103 0.8102655907 -0.8356468145 + 11 H -1.0097299945 0.6581765362 0.9081933032 + 12 H -1.4378699925 -1.7344912235 -0.9215748841 + 13 H -2.6570670513 -0.9220867008 0.0509189295 + 14 H -1.3256839459 -1.7684291345 0.8336433133 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.21382075 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542016 + C ( 3) 2.565682 1.545991 + C ( 4) 3.940938 2.565682 1.542016 + H ( 5) 1.086006 2.176065 3.505681 4.734565 + H ( 6) 1.085488 2.166384 2.778764 4.219832 1.761117 + H ( 7) 1.086635 2.189963 2.860854 4.286027 1.758461 1.759127 + H ( 8) 2.117366 1.089423 2.151464 2.811214 2.438416 2.448224 + H ( 9) 2.204042 1.087653 2.176870 2.763030 2.543783 3.087126 + H ( 10) 2.763030 2.176870 1.087653 2.204042 3.782963 3.033376 + H ( 11) 2.811214 2.151464 1.089423 2.117366 3.774924 2.586984 + H ( 12) 4.286027 2.860854 2.189963 1.086635 4.977124 4.794644 + H ( 13) 4.734565 3.505681 2.176065 1.086006 5.625044 4.869703 + H ( 14) 4.219832 2.778764 2.166384 1.085488 4.869703 4.420337 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.042403 + H ( 9) 2.580457 1.750483 + H ( 10) 2.626220 3.051617 2.603514 + H ( 11) 3.239969 2.410589 3.051617 1.750483 + H ( 12) 4.505967 3.239969 2.626220 2.580457 3.042403 + H ( 13) 4.977124 3.774924 3.782963 2.543783 2.438416 1.758461 + H ( 14) 4.794644 2.586984 3.033376 3.087126 2.448224 1.759127 + H ( 13) + H ( 14) 1.761117 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000188 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3421302320 1.82e-01 + 2 -155.4399943275 1.09e-02 + 3 -155.4631960167 2.82e-03 + 4 -155.4646772765 3.28e-04 + 5 -155.4646963658 1.82e-05 + 6 -155.4646964329 3.28e-06 + 7 -155.4646964348 3.41e-07 + 8 -155.4646964348 5.50e-08 + 9 -155.4646964348 6.48e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4646964348 + Total energy in the final basis set = -155.4646964348 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0318 -11.0318 -1.0273 -0.9425 -0.8272 -0.7585 + -0.6097 -0.5554 -0.5453 -0.5364 -0.4857 -0.4696 -0.4312 -0.4309 + -0.4146 + -- Virtual -- + 0.6015 0.6146 0.6512 0.6833 0.6864 0.7361 0.7499 0.7501 + 0.7668 0.7851 0.7980 0.7998 0.8333 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177865 + 2 C -0.094762 + 3 C -0.094762 + 4 C -0.177865 + 5 H 0.057516 + 6 H 0.057383 + 7 H 0.055364 + 8 H 0.049980 + 9 H 0.052385 + 10 H 0.052385 + 11 H 0.049980 + 12 H 0.055364 + 13 H 0.057516 + 14 H 0.057383 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0507 + Tot 0.0507 + Quadrupole Moments (Debye-Ang) + XX -27.0527 XY -0.3111 YY -27.0535 + XZ 0.0000 YZ 0.0000 ZZ -26.4720 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.4921 XYZ 0.0609 + YYZ 0.1387 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.9496 + Hexadecapole Moments (Debye-Ang^3) + XXXX -316.2450 XXXY -78.9951 XXYY -86.1402 + XYYY -79.2110 YYYY -176.7610 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.8988 XYZZ -25.7612 YYZZ -34.2733 + XZZZ 0.0008 YZZZ 0.0006 ZZZZ -48.7171 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001614 0.0002617 -0.0002617 0.0001614 0.0000027 -0.0003770 + 2 0.0004097 -0.0014021 0.0014019 -0.0004095 0.0000030 -0.0002481 + 3 0.0078944 -0.0127412 -0.0127412 0.0078944 -0.0002714 -0.0002070 + 7 8 9 10 11 12 + 1 0.0004658 0.0024644 -0.0024307 0.0024307 -0.0024644 -0.0004658 + 2 0.0003436 0.0050077 -0.0044662 0.0044663 -0.0050076 -0.0003436 + 3 -0.0001930 0.0023747 0.0031434 0.0031433 0.0023748 -0.0001930 + 13 14 + 1 -0.0000027 0.0003770 + 2 -0.0000030 0.0002481 + 3 -0.0002714 -0.0002070 + Max gradient component = 1.274E-02 + RMS gradient = 3.780E-03 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5980805618 1.1527851808 -0.0178785606 + 2 C 0.7599257768 -0.1415525947 -0.0178457263 + 3 C -0.7599198585 0.1415684601 -0.0178482733 + 4 C -1.5980746435 -1.1527693159 -0.0178551653 + 5 H 2.6570729931 0.9221039290 0.0508997457 + 6 H 1.3256901546 1.7684618777 0.8336078070 + 7 H 1.4378756026 1.7344891747 -0.9216097555 + 8 H 1.0097362286 -0.6581423147 0.9082060050 + 9 H 1.0188454498 -0.8102659357 -0.8356311007 + 10 H -1.0188398103 0.8102655907 -0.8356468145 + 11 H -1.0097299945 0.6581765362 0.9081933032 + 12 H -1.4378699925 -1.7344912235 -0.9215748841 + 13 H -2.6570670513 -0.9220867008 0.0509189295 + 14 H -1.3256839459 -1.7684291345 0.8336433133 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.464696435 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 179.998 180.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.912165 0.035446 0.045013 0.068493 0.078432 0.083227 + 0.083290 0.084191 0.103346 0.103349 0.123935 0.159998 + 0.160000 0.207706 0.226356 0.279285 0.284123 0.285982 + 0.349917 0.351255 0.352736 0.352752 0.356974 1.112579 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000017 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00242847 + Step Taken. Stepsize is 0.245525 + + Maximum Tolerance Cnvgd? + Gradient 0.008176 0.000300 NO + Displacement 0.176860 0.001200 NO + Energy change -0.002459 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.206441 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5993110378 1.1532111418 -0.0101288379 + 2 C 0.7599714982 -0.1387902589 -0.0100978579 + 3 C -0.7599655773 0.1388062778 -0.0101003500 + 4 C -1.5993051169 -1.1531951232 -0.0101054337 + 5 H 2.6588620349 0.9207956062 0.0431555146 + 6 H 1.3441775101 1.7685102818 0.8477099393 + 7 H 1.4218715363 1.7351646552 -0.9095425089 + 8 H 0.9941556538 -0.6997442210 0.8932035346 + 9 H 1.0377348524 -0.7664869360 -0.8545514181 + 10 H -1.0377292194 0.7664862160 -0.8545662577 + 11 H -0.9941494249 0.6997781451 0.8931900028 + 12 H -1.4218659221 -1.7351664648 -0.9095076295 + 13 H -2.6588560958 -0.9207785315 0.0431746731 + 14 H -1.3441712966 -1.7684772590 0.8477454529 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.21911813 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540701 + C ( 3) 2.568113 1.545079 + C ( 4) 3.943432 2.568113 1.540701 + H ( 5) 1.086050 2.175165 3.507524 4.736693 + H ( 6) 1.086082 2.171388 2.796282 4.235127 1.759069 + H ( 7) 1.085864 2.181472 2.849170 4.275408 1.760959 1.759285 + H ( 8) 2.148410 1.088791 2.143844 2.783455 2.473859 2.493364 + H ( 9) 2.171096 1.088236 2.182746 2.795820 2.506163 3.068845 + H ( 10) 2.795820 2.182746 1.088236 2.171096 3.807165 3.094394 + H ( 11) 2.783455 2.143844 1.088791 2.148410 3.757113 2.571387 + H ( 12) 4.275408 2.849170 2.181472 1.085864 4.961254 4.797349 + H ( 13) 4.736693 3.507524 2.175165 1.086050 5.627568 4.889154 + H ( 14) 4.235127 2.796282 2.171388 1.086082 4.889154 4.442691 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059676 + H ( 9) 2.531570 1.749572 + H ( 10) 2.644049 3.055010 2.580224 + H ( 11) 3.187323 2.431465 3.055010 1.749572 + H ( 12) 4.486651 3.187323 2.644049 2.531570 3.059676 + H ( 13) 4.961254 3.757113 3.807165 2.506163 2.473859 1.760959 + H ( 14) 4.797349 2.571387 3.094394 3.068845 2.493364 1.759285 + H ( 13) + H ( 14) 1.759069 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000188 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3462995951 1.82e-01 + 2 -155.4414932517 1.09e-02 + 3 -155.4646981857 2.82e-03 + 4 -155.4661770107 3.29e-04 + 5 -155.4661961946 1.81e-05 + 6 -155.4661962610 3.25e-06 + 7 -155.4661962629 3.24e-07 + 8 -155.4661962629 5.03e-08 + 9 -155.4661962629 6.10e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 1.00s + SCF energy in the final basis set = -155.4661962629 + Total energy in the final basis set = -155.4661962629 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0318 -11.0318 -1.0275 -0.9428 -0.8275 -0.7584 + -0.6100 -0.5556 -0.5426 -0.5390 -0.4852 -0.4696 -0.4321 -0.4308 + -0.4155 + -- Virtual -- + 0.6003 0.6170 0.6526 0.6842 0.6869 0.7365 0.7503 0.7600 + 0.7680 0.7740 0.7982 0.8006 0.8322 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178113 + 2 C -0.094515 + 3 C -0.094515 + 4 C -0.178113 + 5 H 0.057702 + 6 H 0.056523 + 7 H 0.056417 + 8 H 0.050611 + 9 H 0.051375 + 10 H 0.051375 + 11 H 0.050611 + 12 H 0.056417 + 13 H 0.057702 + 14 H 0.056523 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0253 + Tot 0.0253 + Quadrupole Moments (Debye-Ang) + XX -27.0377 XY -0.3093 YY -27.0726 + XZ 0.0000 YZ 0.0000 ZZ -26.4633 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.2233 XYZ 0.0171 + YYZ 0.0978 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.4968 + Hexadecapole Moments (Debye-Ang^3) + XXXX -316.5190 XXXY -79.1521 XXYY -86.2200 + XYYY -79.3294 YYYY -176.7451 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.9732 XYZZ -25.8188 YYZZ -34.2357 + XZZZ 0.0008 YZZZ 0.0006 ZZZZ -48.7398 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004308 -0.0002200 0.0002200 -0.0004308 0.0000614 -0.0002306 + 2 -0.0003621 0.0012630 -0.0012631 0.0003622 0.0000592 -0.0002849 + 3 0.0007913 -0.0042623 -0.0042623 0.0007913 0.0004028 0.0002426 + 7 8 9 10 11 12 + 1 0.0000793 -0.0010300 0.0011733 -0.0011733 0.0010300 -0.0000793 + 2 0.0000712 0.0013657 -0.0014252 0.0014252 -0.0013657 -0.0000712 + 3 0.0002449 0.0010345 0.0015462 0.0015461 0.0010345 0.0002449 + 13 14 + 1 -0.0000614 0.0002306 + 2 -0.0000592 0.0002849 + 3 0.0004028 0.0002426 + Max gradient component = 4.262E-03 + RMS gradient = 1.215E-03 + Gradient time: CPU 1.52 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5993110378 1.1532111418 -0.0101288379 + 2 C 0.7599714982 -0.1387902589 -0.0100978579 + 3 C -0.7599655773 0.1388062778 -0.0101003500 + 4 C -1.5993051169 -1.1531951232 -0.0101054337 + 5 H 2.6588620349 0.9207956062 0.0431555146 + 6 H 1.3441775101 1.7685102818 0.8477099393 + 7 H 1.4218715363 1.7351646552 -0.9095425089 + 8 H 0.9941556538 -0.6997442210 0.8932035346 + 9 H 1.0377348524 -0.7664869360 -0.8545514181 + 10 H -1.0377292194 0.7664862160 -0.8545662577 + 11 H -0.9941494249 0.6997781451 0.8931900028 + 12 H -1.4218659221 -1.7351664648 -0.9095076295 + 13 H -2.6588560958 -0.9207785315 0.0431746731 + 14 H -1.3441712966 -1.7684772590 0.8477454529 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466196263 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 179.999 180.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.884105 0.022875 0.045020 0.078513 0.083297 0.084159 + 0.103349 0.103364 0.146659 0.160000 0.160419 0.217462 + 0.226686 0.279267 0.284123 0.286049 0.349928 0.351273 + 0.352614 0.352740 0.352744 0.352754 0.352936 0.357011 + 1.161654 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000791 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00057058 + Step Taken. Stepsize is 0.143057 + + Maximum Tolerance Cnvgd? + Gradient 0.004486 0.000300 NO + Displacement 0.079113 0.001200 NO + Energy change -0.001500 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.148179 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5973088219 1.1529094343 -0.0036797008 + 2 C 0.7593343509 -0.1406093924 -0.0036651124 + 3 C -0.7593284278 0.1406255388 -0.0036676408 + 4 C -1.5973028988 -1.1528932880 -0.0036563033 + 5 H 2.6575081243 0.9199490318 0.0267952142 + 6 H 1.3588210490 1.7627542613 0.8625675017 + 7 H 1.4036715764 1.7417995680 -0.8956330105 + 8 H 1.0022161552 -0.7263371021 0.8817005009 + 9 H 1.0269081313 -0.7449344442 -0.8683369550 + 10 H -1.0269025029 0.7449334509 -0.8683513710 + 11 H -1.0022099303 0.7263707982 0.8816864447 + 12 H -1.4036659574 -1.7418011019 -0.8955980058 + 13 H -2.6575021908 -0.9199322814 0.0268143555 + 14 H -1.3588148305 -1.7627209440 0.8626029062 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.24216814 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541231 + C ( 3) 2.564850 1.544484 + C ( 4) 3.939831 2.564850 1.541231 + H ( 5) 1.085920 2.174575 3.504718 4.732972 + H ( 6) 1.085897 2.175439 2.805035 4.241464 1.759382 + H ( 7) 1.086217 2.180422 2.835124 4.263885 1.760232 1.758897 + H ( 8) 2.160926 1.089009 2.153727 2.779084 2.486184 2.514579 + H ( 9) 2.162129 1.088330 2.173134 2.792953 2.496388 3.065077 + H ( 10) 2.792953 2.173134 1.088330 2.162129 3.795629 3.118287 + H ( 11) 2.779084 2.153727 1.089009 2.160926 3.763223 2.578551 + H ( 12) 4.263885 2.835124 2.180422 1.086217 4.942556 4.796289 + H ( 13) 4.732972 3.504718 2.174575 1.085920 5.624455 4.901647 + H ( 14) 4.241464 2.805035 2.175439 1.085897 4.901647 4.451350 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067862 + H ( 9) 2.515262 1.750310 + H ( 10) 2.627199 3.056901 2.537291 + H ( 11) 3.158833 2.475497 3.056901 1.750310 + H ( 12) 4.473993 3.158833 2.627199 2.515262 3.067862 + H ( 13) 4.942556 3.763223 3.795629 2.496388 2.486184 1.760232 + H ( 14) 4.796289 2.578551 3.118287 3.065077 2.514579 1.758897 + H ( 13) + H ( 14) 1.759382 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000188 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3448801923 1.82e-01 + 2 -155.4418732244 1.09e-02 + 3 -155.4650652567 2.82e-03 + 4 -155.4665436046 3.29e-04 + 5 -155.4665627443 1.81e-05 + 6 -155.4665628105 3.23e-06 + 7 -155.4665628123 3.22e-07 + 8 -155.4665628123 5.02e-08 + 9 -155.4665628123 6.09e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4665628123 + Total energy in the final basis set = -155.4665628123 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0317 -11.0317 -1.0275 -0.9425 -0.8274 -0.7585 + -0.6101 -0.5556 -0.5417 -0.5393 -0.4855 -0.4695 -0.4326 -0.4312 + -0.4148 + -- Virtual -- + 0.6018 0.6168 0.6518 0.6835 0.6869 0.7371 0.7507 0.7641 + 0.7682 0.7691 0.7980 0.8005 0.8315 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178151 + 2 C -0.094344 + 3 C -0.094344 + 4 C -0.178151 + 5 H 0.057552 + 6 H 0.056373 + 7 H 0.056489 + 8 H 0.050926 + 9 H 0.051156 + 10 H 0.051156 + 11 H 0.050926 + 12 H 0.056489 + 13 H 0.057552 + 14 H 0.056373 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0079 + Tot 0.0079 + Quadrupole Moments (Debye-Ang) + XX -27.0550 XY -0.3126 YY -27.0643 + XZ 0.0000 YZ 0.0000 ZZ -26.4598 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0725 XYZ -0.0160 + YYZ 0.0396 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.1512 + Hexadecapole Moments (Debye-Ang^3) + XXXX -315.9964 XXXY -79.0260 XXYY -86.1215 + XYYY -79.1258 YYYY -176.7460 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.8811 XYZZ -25.7792 YYZZ -34.2235 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -48.7509 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001226 -0.0003735 0.0003735 0.0001226 -0.0001344 -0.0001121 + 2 0.0001363 0.0001689 -0.0001690 -0.0001363 -0.0001144 -0.0001565 + 3 -0.0002661 -0.0009838 -0.0009838 -0.0002661 0.0001732 -0.0000667 + 7 8 9 10 11 12 + 1 0.0002143 -0.0008786 0.0009866 -0.0009866 0.0008786 -0.0002143 + 2 0.0004181 -0.0002737 -0.0002682 0.0002682 0.0002738 -0.0004181 + 3 -0.0000266 0.0005009 0.0006692 0.0006691 0.0005009 -0.0000266 + 13 14 + 1 0.0001344 0.0001121 + 2 0.0001144 0.0001565 + 3 0.0001732 -0.0000667 + Max gradient component = 9.866E-04 + RMS gradient = 4.448E-04 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5973088219 1.1529094343 -0.0036797008 + 2 C 0.7593343509 -0.1406093924 -0.0036651124 + 3 C -0.7593284278 0.1406255388 -0.0036676408 + 4 C -1.5973028988 -1.1528932880 -0.0036563033 + 5 H 2.6575081243 0.9199490318 0.0267952142 + 6 H 1.3588210490 1.7627542613 0.8625675017 + 7 H 1.4036715764 1.7417995680 -0.8956330105 + 8 H 1.0022161552 -0.7263371021 0.8817005009 + 9 H 1.0269081313 -0.7449344442 -0.8683369550 + 10 H -1.0269025029 0.7449334509 -0.8683513710 + 11 H -1.0022099303 0.7263707982 0.8816864447 + 12 H -1.4036659574 -1.7418011019 -0.8955980058 + 13 H -2.6575021908 -0.9199322814 0.0268143555 + 14 H -1.3588148305 -1.7627209440 0.8626029062 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466562812 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 180.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.858810 0.017957 0.045068 0.078388 0.083368 0.084117 + 0.103460 0.131891 0.135411 0.159996 0.162226 0.204851 + 0.230202 0.279909 0.286901 0.350061 0.351219 0.352750 + 0.352834 0.358835 1.200703 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000427 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00014883 + Step Taken. Stepsize is 0.069376 + + Maximum Tolerance Cnvgd? + Gradient 0.003454 0.000300 NO + Displacement 0.034689 0.001200 NO + Energy change -0.000367 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.089380 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5982869944 1.1524560106 -0.0000806871 + 2 C 0.7598125052 -0.1404987705 -0.0000676169 + 3 C -0.7598065809 0.1405149882 -0.0000701429 + 4 C -1.5982810701 -1.1524397929 -0.0000572982 + 5 H 2.6594004793 0.9212731921 0.0152686838 + 6 H 1.3696405190 1.7579127343 0.8720257345 + 7 H 1.3924571517 1.7440238501 -0.8871765983 + 8 H 1.0130697706 -0.7352485172 0.8756185739 + 9 H 1.0167206916 -0.7336828988 -0.8758396594 + 10 H -1.0167150658 0.7336817567 -0.8758538559 + 11 H -1.0130635477 0.7352820928 0.8756043448 + 12 H -1.3924515298 -1.7440252164 -0.8871415534 + 13 H -2.6593945497 -0.9212566702 0.0152878520 + 14 H -1.3696342973 -1.7578792295 0.8720610466 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23102646 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541029 + C ( 3) 2.566053 1.545384 + C ( 4) 3.940887 2.566053 1.541029 + H ( 5) 1.086114 2.176242 3.507249 4.735860 + H ( 6) 1.086014 2.176328 2.812663 4.247263 1.759966 + H ( 7) 1.085936 2.176839 2.826736 4.256876 1.759679 1.759405 + H ( 8) 2.161656 1.088436 2.162610 2.785679 2.488910 2.518533 + H ( 9) 2.159327 1.088506 2.165004 2.789370 2.496267 3.063925 + H ( 10) 2.789370 2.165004 1.088506 2.159327 3.787231 3.130308 + H ( 11) 2.785679 2.162610 1.088436 2.161656 3.776475 2.592887 + H ( 12) 4.256876 2.826736 2.176839 1.085936 4.933119 4.794517 + H ( 13) 4.735860 3.507249 2.176242 1.086114 5.628898 4.913764 + H ( 14) 4.247263 2.812663 2.176328 1.086014 4.913764 4.456952 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065644 + H ( 9) 2.506060 1.751463 + H ( 10) 2.612476 3.057031 2.507592 + H ( 11) 3.148251 2.503533 3.057031 1.751463 + H ( 12) 4.463429 3.148251 2.612476 2.506060 3.065644 + H ( 13) 4.933119 3.776475 3.787231 2.496267 2.488910 1.759679 + H ( 14) 4.794517 2.592887 3.130308 3.063925 2.518533 1.759405 + H ( 13) + H ( 14) 1.759966 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000187 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3447789616 1.82e-01 + 2 -155.4419546651 1.09e-02 + 3 -155.4651411937 2.82e-03 + 4 -155.4666193443 3.28e-04 + 5 -155.4666383692 1.80e-05 + 6 -155.4666384351 3.22e-06 + 7 -155.4666384369 3.17e-07 + 8 -155.4666384369 4.85e-08 + 9 -155.4666384369 5.93e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4666384369 + Total energy in the final basis set = -155.4666384369 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0317 -11.0317 -1.0274 -0.9427 -0.8273 -0.7584 + -0.6103 -0.5554 -0.5419 -0.5395 -0.4851 -0.4696 -0.4329 -0.4308 + -0.4151 + -- Virtual -- + 0.6007 0.6175 0.6522 0.6841 0.6874 0.7365 0.7506 0.7656 + 0.7677 0.7683 0.7979 0.8001 0.8315 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178134 + 2 C -0.094406 + 3 C -0.094406 + 4 C -0.178134 + 5 H 0.057577 + 6 H 0.056380 + 7 H 0.056463 + 8 H 0.051079 + 9 H 0.051041 + 10 H 0.051041 + 11 H 0.051079 + 12 H 0.056463 + 13 H 0.057577 + 14 H 0.056380 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0007 + Tot 0.0007 + Quadrupole Moments (Debye-Ang) + XX -27.0485 XY -0.3094 YY -27.0774 + XZ 0.0000 YZ 0.0000 ZZ -26.4543 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0168 XYZ -0.0206 + YYZ 0.0109 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.0346 + Hexadecapole Moments (Debye-Ang^3) + XXXX -316.1753 XXXY -78.9987 XXYY -86.1573 + XYYY -79.1813 YYYY -176.6675 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.9409 XYZZ -25.7947 YYZZ -34.2080 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -48.7658 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001343 0.0001097 -0.0001097 -0.0001343 0.0001276 -0.0001365 + 2 -0.0000991 0.0001686 -0.0001686 0.0000991 0.0001160 -0.0001164 + 3 -0.0003236 0.0003862 0.0003862 -0.0003236 0.0000295 0.0000344 + 7 8 9 10 11 12 + 1 0.0000873 -0.0001712 0.0002301 -0.0002301 0.0001712 -0.0000873 + 2 -0.0000953 -0.0000722 0.0002097 -0.0002097 0.0000722 0.0000953 + 3 -0.0000093 -0.0000903 -0.0000268 -0.0000268 -0.0000903 -0.0000094 + 13 14 + 1 -0.0001276 0.0001365 + 2 -0.0001160 0.0001164 + 3 0.0000295 0.0000343 + Max gradient component = 3.862E-04 + RMS gradient = 1.608E-04 + Gradient time: CPU 1.46 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5982869944 1.1524560106 -0.0000806871 + 2 C 0.7598125052 -0.1404987705 -0.0000676169 + 3 C -0.7598065809 0.1405149882 -0.0000701429 + 4 C -1.5982810701 -1.1524397929 -0.0000572982 + 5 H 2.6594004793 0.9212731921 0.0152686838 + 6 H 1.3696405190 1.7579127343 0.8720257345 + 7 H 1.3924571517 1.7440238501 -0.8871765983 + 8 H 1.0130697706 -0.7352485172 0.8756185739 + 9 H 1.0167206916 -0.7336828988 -0.8758396594 + 10 H -1.0167150658 0.7336817567 -0.8758538559 + 11 H -1.0130635477 0.7352820928 0.8756043448 + 12 H -1.3924515298 -1.7440252164 -0.8871415534 + 13 H -2.6593945497 -0.9212566702 0.0152878520 + 14 H -1.3696342973 -1.7578792295 0.8720610466 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466638437 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 180.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019083 0.045037 0.078287 0.083495 0.084140 0.103562 + 0.122474 0.160052 0.167072 0.195809 0.234537 0.282549 + 0.288559 0.350155 0.351278 0.352747 0.353118 0.361447 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000768 + Step Taken. Stepsize is 0.007894 + + Maximum Tolerance Cnvgd? + Gradient 0.000730 0.000300 NO + Displacement 0.005449 0.001200 NO + Energy change -0.000076 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.013643 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5973379247 1.1525284165 0.0000947724 + 2 C 0.7594069882 -0.1409049593 0.0001078473 + 3 C -0.7594010638 0.1409211805 0.0001053130 + 4 C -1.5973320003 -1.1525121953 0.0001181623 + 5 H 2.6580789710 0.9202094171 0.0135092166 + 6 H 1.3709096363 1.7580601810 0.8727301032 + 7 H 1.3902927042 1.7450912932 -0.8861756641 + 8 H 1.0142398292 -0.7356089380 0.8755074232 + 9 H 1.0140020983 -0.7346321559 -0.8760252523 + 10 H -1.0139964726 0.7346310102 -0.8760394685 + 11 H -1.0142336064 0.7356425113 0.8754931873 + 12 H -1.3902870820 -1.7450926396 -0.8861405987 + 13 H -2.6580730420 -0.9201929300 0.0135283632 + 14 H -1.3709034143 -1.7580266622 0.8727654187 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.24946556 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541135 + C ( 3) 2.564677 1.544734 + C ( 4) 3.939432 2.564677 1.541135 + H ( 5) 1.085967 2.175109 3.505230 4.733379 + H ( 6) 1.086016 2.177493 2.813332 4.247745 1.759846 + H ( 7) 1.086036 2.177268 2.824896 4.255294 1.759871 1.759060 + H ( 8) 2.161345 1.088548 2.163432 2.785753 2.487365 2.519049 + H ( 9) 2.160843 1.088549 2.163136 2.785914 2.496550 3.065786 + H ( 10) 2.785914 2.163136 1.088549 2.160843 3.782839 3.129438 + H ( 11) 2.785753 2.163432 1.088548 2.161345 3.776634 2.595044 + H ( 12) 4.255294 2.824896 2.177268 1.086036 4.929754 4.794780 + H ( 13) 4.733379 3.505230 2.175109 1.085967 5.625705 4.913651 + H ( 14) 4.247745 2.813332 2.177493 1.086016 4.913651 4.458745 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065749 + H ( 9) 2.508132 1.751533 + H ( 10) 2.608014 3.056675 2.504299 + H ( 11) 3.147096 2.505850 3.056675 1.751533 + H ( 12) 4.462399 3.147096 2.608014 2.508132 3.065749 + H ( 13) 4.929754 3.776634 3.782839 2.496550 2.487365 1.759871 + H ( 14) 4.794780 2.595044 3.129438 3.065786 2.519049 1.759060 + H ( 13) + H ( 14) 1.759846 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000187 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3452315816 1.82e-01 + 2 -155.4419641296 1.09e-02 + 3 -155.4651448913 2.82e-03 + 4 -155.4666226155 3.28e-04 + 5 -155.4666416289 1.80e-05 + 6 -155.4666416947 3.21e-06 + 7 -155.4666416965 3.18e-07 + 8 -155.4666416965 4.88e-08 + 9 -155.4666416965 5.96e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4666416965 + Total energy in the final basis set = -155.4666416965 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0317 -11.0316 -1.0275 -0.9426 -0.8273 -0.7584 + -0.6103 -0.5555 -0.5418 -0.5394 -0.4854 -0.4696 -0.4329 -0.4310 + -0.4148 + -- Virtual -- + 0.6015 0.6173 0.6520 0.6836 0.6871 0.7369 0.7507 0.7655 + 0.7677 0.7684 0.7978 0.8002 0.8316 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178150 + 2 C -0.094367 + 3 C -0.094367 + 4 C -0.178150 + 5 H 0.057545 + 6 H 0.056421 + 7 H 0.056410 + 8 H 0.051061 + 9 H 0.051079 + 10 H 0.051079 + 11 H 0.051061 + 12 H 0.056410 + 13 H 0.057545 + 14 H 0.056421 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0008 + Tot 0.0008 + Quadrupole Moments (Debye-Ang) + XX -27.0569 XY -0.3118 YY -27.0711 + XZ 0.0000 YZ 0.0000 ZZ -26.4547 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0234 XYZ -0.0154 + YYZ 0.0101 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.0403 + Hexadecapole Moments (Debye-Ang^3) + XXXX -315.9445 XXXY -78.9849 XXYY -86.1156 + XYYY -79.1090 YYYY -176.6779 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.8884 XYZZ -25.7765 YYZZ -34.2108 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -48.7632 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000749 -0.0000961 0.0000961 0.0000749 -0.0000650 -0.0000189 + 2 0.0000734 -0.0001041 0.0001041 -0.0000734 -0.0000556 0.0000755 + 3 0.0000219 0.0000783 0.0000783 0.0000219 0.0000527 -0.0000451 + 7 8 9 10 11 12 + 1 0.0000396 0.0000125 -0.0000620 0.0000620 -0.0000125 -0.0000396 + 2 0.0000210 -0.0000950 0.0000126 -0.0000126 0.0000950 -0.0000210 + 3 -0.0000315 -0.0000243 -0.0000520 -0.0000520 -0.0000243 -0.0000315 + 13 14 + 1 0.0000650 0.0000189 + 2 0.0000556 -0.0000755 + 3 0.0000527 -0.0000451 + Max gradient component = 1.041E-04 + RMS gradient = 5.990E-05 + Gradient time: CPU 1.22 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5973379247 1.1525284165 0.0000947724 + 2 C 0.7594069882 -0.1409049593 0.0001078473 + 3 C -0.7594010638 0.1409211805 0.0001053130 + 4 C -1.5973320003 -1.1525121953 0.0001181623 + 5 H 2.6580789710 0.9202094171 0.0135092166 + 6 H 1.3709096363 1.7580601810 0.8727301032 + 7 H 1.3902927042 1.7450912932 -0.8861756641 + 8 H 1.0142398292 -0.7356089380 0.8755074232 + 9 H 1.0140020983 -0.7346321559 -0.8760252523 + 10 H -1.0139964726 0.7346310102 -0.8760394685 + 11 H -1.0142336064 0.7356425113 0.8754931873 + 12 H -1.3902870820 -1.7450926396 -0.8861405987 + 13 H -2.6580730420 -0.9201929300 0.0135283632 + 14 H -1.3709034143 -1.7580266622 0.8727654187 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466641697 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 180.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019145 0.038166 0.078439 0.083688 0.084114 0.104931 + 0.117478 0.160074 0.175987 0.200398 0.247106 0.286048 + 0.325140 0.350673 0.351277 0.352753 0.356232 0.382960 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000117 + Step Taken. Stepsize is 0.004144 + + Maximum Tolerance Cnvgd? + Gradient 0.000296 0.000300 YES + Displacement 0.002856 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004361 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5977210016 1.1525568214 0.0000023901 + 2 C 0.7595951457 -0.1407198079 0.0000154635 + 3 C -0.7595892213 0.1407360273 0.0000129330 + 4 C -1.5977150772 -1.1525406020 0.0000257808 + 5 H 2.6585676073 0.9204918059 0.0128741152 + 6 H 1.3715649918 1.7576099084 0.8730181911 + 7 H 1.3902112467 1.7453853226 -0.8859626171 + 8 H 1.0147165891 -0.7349126761 0.8756574376 + 9 H 1.0142803268 -0.7347453328 -0.8758565439 + 10 H -1.0142747010 0.7347441905 -0.8758707622 + 11 H -1.0147103661 0.7349462525 0.8756432157 + 12 H -1.3902056245 -1.7453866648 -0.8859275459 + 13 H -2.6585616786 -0.9204753314 0.0128932677 + 14 H -1.3715587697 -1.7575763840 0.8730534979 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23994218 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541110 + C ( 3) 2.565286 1.545037 + C ( 4) 3.940087 2.565286 1.541110 + H ( 5) 1.086009 2.175415 3.505992 4.734297 + H ( 6) 1.085998 2.177222 2.813936 4.248260 1.759827 + H ( 7) 1.086020 2.177160 2.825154 4.255661 1.759854 1.759122 + H ( 8) 2.160835 1.088532 2.163718 2.786744 2.487369 2.517939 + H ( 9) 2.160889 1.088523 2.163383 2.786439 2.496664 3.065624 + H ( 10) 2.786439 2.163383 1.088523 2.160889 3.783403 3.130032 + H ( 11) 2.786744 2.163718 1.088532 2.160835 3.777799 2.596181 + H ( 12) 4.255661 2.825154 2.177160 1.086020 4.930245 4.795024 + H ( 13) 4.734297 3.505992 2.175415 1.086009 5.626813 4.914659 + H ( 14) 4.248260 2.813936 2.177222 1.085998 4.914659 4.458841 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065319 + H ( 9) 2.508480 1.751514 + H ( 10) 2.608266 3.056885 2.504882 + H ( 11) 3.147680 2.505805 3.056885 1.751514 + H ( 12) 4.462758 3.147680 2.608266 2.508480 3.065319 + H ( 13) 4.930245 3.777799 3.783403 2.496664 2.487369 1.759854 + H ( 14) 4.795024 2.596181 3.130032 3.065624 2.517939 1.759122 + H ( 13) + H ( 14) 1.759827 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000187 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3449210281 1.82e-01 + 2 -155.4419620834 1.09e-02 + 3 -155.4651454537 2.82e-03 + 4 -155.4666234108 3.28e-04 + 5 -155.4666424305 1.80e-05 + 6 -155.4666424964 3.21e-06 + 7 -155.4666424982 3.18e-07 + 8 -155.4666424982 4.87e-08 + 9 -155.4666424982 5.95e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4666424982 + Total energy in the final basis set = -155.4666424982 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0317 -11.0316 -1.0275 -0.9426 -0.8273 -0.7584 + -0.6103 -0.5555 -0.5418 -0.5395 -0.4853 -0.4696 -0.4329 -0.4309 + -0.4149 + -- Virtual -- + 0.6013 0.6174 0.6521 0.6838 0.6872 0.7368 0.7507 0.7655 + 0.7677 0.7683 0.7978 0.8002 0.8315 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178149 + 2 C -0.094375 + 3 C -0.094375 + 4 C -0.178149 + 5 H 0.057557 + 6 H 0.056428 + 7 H 0.056406 + 8 H 0.051052 + 9 H 0.051082 + 10 H 0.051082 + 11 H 0.051052 + 12 H 0.056406 + 13 H 0.057557 + 14 H 0.056428 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0005 + Tot 0.0005 + Quadrupole Moments (Debye-Ang) + XX -27.0537 XY -0.3111 YY -27.0730 + XZ 0.0000 YZ 0.0000 ZZ -26.4548 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0250 XYZ -0.0141 + YYZ 0.0100 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.0331 + Hexadecapole Moments (Debye-Ang^3) + XXXX -316.0533 XXXY -79.0007 XXYY -86.1360 + XYYY -79.1395 YYYY -176.6816 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.9108 XYZZ -25.7855 YYZZ -34.2113 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -48.7639 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000008 0.0000232 -0.0000232 -0.0000008 -0.0000088 -0.0000262 + 2 0.0000087 -0.0000261 0.0000261 -0.0000087 -0.0000042 0.0000319 + 3 0.0000604 0.0000057 0.0000057 0.0000604 0.0000507 -0.0000399 + 7 8 9 10 11 12 + 1 0.0000318 0.0000627 -0.0000595 0.0000595 -0.0000627 -0.0000318 + 2 -0.0000156 -0.0000271 0.0000191 -0.0000191 0.0000271 0.0000156 + 3 -0.0000310 -0.0000220 -0.0000239 -0.0000239 -0.0000220 -0.0000310 + 13 14 + 1 0.0000088 0.0000262 + 2 0.0000042 -0.0000319 + 3 0.0000507 -0.0000399 + Max gradient component = 6.266E-05 + RMS gradient = 3.294E-05 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5977210016 1.1525568214 0.0000023901 + 2 C 0.7595951457 -0.1407198079 0.0000154635 + 3 C -0.7595892213 0.1407360273 0.0000129330 + 4 C -1.5977150772 -1.1525406020 0.0000257808 + 5 H 2.6585676073 0.9204918059 0.0128741152 + 6 H 1.3715649918 1.7576099084 0.8730181911 + 7 H 1.3902112467 1.7453853226 -0.8859626171 + 8 H 1.0147165891 -0.7349126761 0.8756574376 + 9 H 1.0142803268 -0.7347453328 -0.8758565439 + 10 H -1.0142747010 0.7347441905 -0.8758707622 + 11 H -1.0147103661 0.7349462525 0.8756432157 + 12 H -1.3902056245 -1.7453866648 -0.8859275459 + 13 H -2.6585616786 -0.9204753314 0.0128932677 + 14 H -1.3715587697 -1.7575763840 0.8730534979 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466642498 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 180.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016101 0.021660 0.078524 0.083716 0.084207 0.105965 + 0.121656 0.160259 0.175791 0.197500 0.247034 0.286257 + 0.343745 0.350951 0.351294 0.352760 0.358553 0.455799 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000102 + Step Taken. Stepsize is 0.007457 + + Maximum Tolerance Cnvgd? + Gradient 0.000114 0.000300 YES + Displacement 0.004932 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541110 + C ( 3) 2.565286 1.545037 + C ( 4) 3.940087 2.565286 1.541110 + H ( 5) 1.086009 2.175415 3.505992 4.734297 + H ( 6) 1.085998 2.177222 2.813936 4.248260 1.759827 + H ( 7) 1.086020 2.177160 2.825154 4.255661 1.759854 1.759122 + H ( 8) 2.160835 1.088532 2.163718 2.786744 2.487369 2.517939 + H ( 9) 2.160889 1.088523 2.163383 2.786439 2.496664 3.065624 + H ( 10) 2.786439 2.163383 1.088523 2.160889 3.783403 3.130032 + H ( 11) 2.786744 2.163718 1.088532 2.160835 3.777799 2.596181 + H ( 12) 4.255661 2.825154 2.177160 1.086020 4.930245 4.795024 + H ( 13) 4.734297 3.505992 2.175415 1.086009 5.626813 4.914659 + H ( 14) 4.248260 2.813936 2.177222 1.085998 4.914659 4.458841 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065319 + H ( 9) 2.508480 1.751514 + H ( 10) 2.608266 3.056885 2.504882 + H ( 11) 3.147680 2.505805 3.056885 1.751514 + H ( 12) 4.462758 3.147680 2.608266 2.508480 3.065319 + H ( 13) 4.930245 3.777799 3.783403 2.496664 2.487369 1.759854 + H ( 14) 4.795024 2.596181 3.130032 3.065624 2.517939 1.759122 + H ( 13) + H ( 14) 1.759827 + + Final energy is -155.466642498186 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5977210016 1.1525568214 0.0000023901 + 2 C 0.7595951457 -0.1407198079 0.0000154635 + 3 C -0.7595892213 0.1407360273 0.0000129330 + 4 C -1.5977150772 -1.1525406020 0.0000257808 + 5 H 2.6585676073 0.9204918059 0.0128741152 + 6 H 1.3715649918 1.7576099084 0.8730181911 + 7 H 1.3902112467 1.7453853226 -0.8859626171 + 8 H 1.0147165891 -0.7349126761 0.8756574376 + 9 H 1.0142803268 -0.7347453328 -0.8758565439 + 10 H -1.0142747010 0.7347441905 -0.8758707622 + 11 H -1.0147103661 0.7349462525 0.8756432157 + 12 H -1.3902056245 -1.7453866648 -0.8859275459 + 13 H -2.6585616786 -0.9204753314 0.0128932677 + 14 H -1.3715587697 -1.7575763840 0.8730534979 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088523 +H 1 1.088532 2 107.130506 +C 1 1.541110 2 109.311603 3 118.334093 0 +H 4 1.085998 1 110.749481 2 -179.221012 0 +H 4 1.086009 1 110.604959 2 -59.223355 0 +H 4 1.086020 1 110.743227 2 60.771242 0 +C 1 1.545037 2 109.236542 3 -118.240563 0 +H 8 1.088523 1 109.236542 2 -63.089682 0 +H 8 1.088532 1 109.262162 2 -179.988093 0 +C 8 1.541110 1 112.449765 2 58.455154 0 +H 11 1.085998 8 110.749481 1 59.276945 0 +H 11 1.086009 8 110.604959 1 179.274601 0 +H 11 1.086020 8 110.743227 1 -60.730801 0 +$end + +PES scan, value: 180.0000 energy: -155.4666424982 +------- Summary of potential scan: ------ + -180.0000 -155.4666462307 + -165.0000 -155.4658781610 + -150.0000 -155.4639988812 + -135.0000 -155.4620650340 + -120.0000 -155.4612373187 + -105.0000 -155.4620092434 + -90.0000 -155.4637468414 + -75.0000 -155.4650929797 + -60.0000 -155.4651809285 + -45.0000 -155.4638122986 + -30.0000 -155.4613127819 + -15.0000 -155.4588065276 + 0.0000 -155.4577196449 + 15.0000 -155.4588065140 + 30.0000 -155.4613127784 + 45.0000 -155.4638126846 + 60.0000 -155.4651799807 + 75.0000 -155.4650930094 + 90.0000 -155.4637471245 + 105.0000 -155.4620088131 + 120.0000 -155.4612373224 + 135.0000 -155.4620655754 + 150.0000 -155.4639993537 + 165.0000 -155.4658822402 + 180.0000 -155.4666424982 +----------------------------------------- + Total job time: 105.99s(wall), 1626.54s(cpu) + Tue Nov 28 23:41:36 2023 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/arc/testing/test_JobAdapter_ServerTimeLimit/calcs/Species/spc1/spc1/err.txt b/arc/testing/test_JobAdapter_ServerTimeLimit/calcs/Species/spc1/opt_server3/err.txt similarity index 100% rename from arc/testing/test_JobAdapter_ServerTimeLimit/calcs/Species/spc1/spc1/err.txt rename to arc/testing/test_JobAdapter_ServerTimeLimit/calcs/Species/spc1/opt_server3/err.txt diff --git a/data/basis_sets.csv b/data/basis_sets.csv new file mode 100644 index 0000000000..a17955775c --- /dev/null +++ b/data/basis_sets.csv @@ -0,0 +1,152 @@ +software,basis_set,atoms_supported, +qchem,RIJ-def2-SVP,"H, He, Li → Ne, Na → Ar, K → Br, Rb → Xe, Cs → La, Hf → Rn", +qchem,RIJ-def2-SVP,"H, He, Li → Ne, Na → Ar, K → Br, Rb → Xe, Cs → La, Hf → Rn", +qchem,RIJ-def2-TZVP,"H, He, Li → Ne, Na → Ar", +qchem,RIJ-def2-TZVPP,"H, He, Li → Ne, Na → Ar", +qchem,RIJ-def2-TZVPPd,"H, He, Li → Ne, Na → Ar", +qchem,RIJ-def2-QZVP,"H, He, Li → Ne, Na → Ar, K → Br, Rb → Xe, Cs → La, Hf → Rn", +qchem,RIJ-def2-QZVPP,"H, He, Li → Ne, Na → Ar, K → Br, Rb → Xe, Cs → La, Hf → Rn", +qchem,RIJ-def2-QZVPPd,"H, He, Li → Ne, Na → Ar, K → Br, Rb → Xe, Cs → La, Hf → Rn", +qchem,RIJ-def2-cc-pVdZ,"H, He, Li → Ne, Na → Ar", +qchem,RIJ-def2-cc-pVTZ,"H, He, Li → Ne, Na → Ar, Ga → Kr", +qchem,RIJ-def2-cc-pVQZ,"H, He, Li → Ne, Na → Ar, Ga → Kr", +qchem,RIJ-def2-aug-cc-pVdZ,"H, He, Li → Ne, Na → Ar", +qchem,RIJ-def2-aug-cc-pVTZ,"H, He, Li → Ne, Na → Ar, Ga → Kr", +qchem,RIJ-def2-aug-cc-pVQZ,"H, He, Li → Ne, Na → Ar, Ga → Kr", +qchem,RIJK-def2-SVP,"H, He, Li → Ne, Na → Ar, K → Br, Rb → Xe, Cs → La, Hf → Rn", +qchem,RIJK-def2-SVP,"H, He, Li → Ne, Na → Ar, K → Br, Rb → Xe, Cs → La, Hf → Rn", +qchem,RIJK-def2-TZVP,"H, He, Li → Ne, Na → Ar", +qchem,RIJK-def2-TZVPP,"H, He, Li → Ne, Na → Ar", +qchem,RIJK-def2-TZVPPd,"H, He, Li → Ne, Na → Ar", +qchem,RIJK-def2-QZVP,"H, He, Li → Ne, Na → Ar, K → Br, Rb → Xe, Cs → La, Hf → Rn", +qchem,RIJK-def2-QZVPP,"H, He, Li → Ne, Na → Ar, K → Br, Rb → Xe, Cs → La, Hf → Rn", +qchem,RIJK-def2-QZVPPd,"H, He, Li -> Ne, Na -> Ar, K -> Br, Rb -> Xe, Cs -> La, Hf -> Rn", +qchem,RIJK-def2-cc-pVdZ,"H, He, Li -> Ne, Na -> Ar", +qchem,RIJK-def2-cc-pVTZ,"H, He, Li -> Ne, Na -> Ar, Ga -> Kr", +qchem,RIJK-def2-cc-pVQZ,"H, He, Li -> Ne, Na -> Ar, Ga -> Kr", +qchem,RIJK-def2-aug-cc-pVdZ,"H, He, Li -> Ne, Na -> Ar", +qchem,RIJK-def2-aug-cc-pVTZ,"H, He, Li -> Ne, Na -> Ar, Ga -> Kr", +qchem,RIJK-def2-aug-cc-pVQZ,"H, He, Li -> Ne, Na -> Ar, Ga -> Kr", +qchem,RIMP2-def2-SVP,"H, He, Li -> Ne, Na -> Ar, K -> Br, Rb -> Xe, Cs -> La, Hf -> Rn", +qchem,RIMP2-def2-SVP,"H, He, Li -> Ne, Na -> Ar, K -> Br, Rb -> Xe, Cs -> La, Hf -> Rn", +qchem,RIMP2-def2-TZVP,"H, He, Li -> Ne, Na -> Ar, Ga -> Kr", +qchem,RIMP2-def2-TZVPP,"H, He, Li -> Ne, Na -> Ar, Ga -> Kr", +qchem,RIMP2-def2-TZVPPd,"H, He, Li -> Ne, Na -> Ar, Ga -> Kr", +qchem,RIMP2-def2-QZVP,"H, He, Li -> Ne, Na -> Ar, K -> Br, Rb -> Xe, Cs -> La, Hf -> Rn", +qchem,RIMP2-def2-QZVPP,"H, He, Li -> Ne, Na -> Ar, K -> Br, Rb -> Xe, Cs -> La, Hf -> Rn", +qchem,RIMP2-def2-QZVPPd,"H, He, Li -> Ne, Na -> Ar, K -> Br, Rb -> Xe, Cs -> La, Hf -> Rn", +qchem,RIMP2-def2-cc-pVdZ,"H, He, Li -> Ne, Na -> Ar, K -> Br", +qchem,RIMP2-def2-cc-pVTZ,"H, He, Li -> Ne, Na -> Ar, Ga -> Kr", +qchem,RIMP2-def2-cc-pVQZ,"H, He, Li -> Ne, Na -> Ar, Ga -> Kr", +qchem,RIMP2-def2-aug-cc-pVdZ,"H, He, Li -> Ne, Na -> Ar, K -> Br", +qchem,RIMP2-def2-aug-cc-pVTZ,"H, He, Li → Ne, Na → Ar, Ga → Kr", +qchem,RIMP2-def2-aug-cc-pVQZ,"H, He, Li → Ne, Na → Ar, Ga → Kr", +qchem,def2-mSVP,"H–Kr,Rb–Rn (with def2-ECP)", +qchem,def2-SV(P),H–Kr, Rb–Rn (with def2-ECP) +qchem,def2-SVP,H–Kr, Rb–Rn (with def2-ECP) +qchem,def2-ma-SVP,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-ha-SVP,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-SVPD,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-TZVP,H–Kr, Rb–Rn (with def2-ECP) +qchem,def2-TZVPP,H–Kr, Rb–Rn (with def2-ECP) +qchem,def2-ma-TZVP,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-ma-TZVPP,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-ha-TZVP,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-ha-TZVPP,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-TZVPD,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-TZVPPD,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-QZVP,H–Kr, Rb–Rn (with def2-ECP) +qchem,def2-QZVPP,H–Kr, Rb–Rn (with def2-ECP) +qchem,def2-ma-QZVP,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-ma-QZVPP,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-ha-QZVP,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-ha-QZVPP,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-QZVPD,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-QZVPPD,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,STO-2G,"H, He, Li→Ne, Na→Ar, K, Ca, Sr", +qchem,STO-3G,"H, He, Li→Ne, Na→Ar, K→Kr, Rb→I", +qchem,STO-6G,"H, He, Li→Ne, Na→Ar, K→Kr", +qchem,3-21G,"H, He, Li→Ne, Na→Ar, K→Kr, Rb→Xe, Cs", +qchem,4-31G,"H, He, Li→Ne, P→Cl", +qchem,6-31G,"H, He, Li→Ne, Na→Ar, K→Kr", +qchem,6-311G,"H, He, Li→Ne, Na→Ar, Ga→I", +qchem,G3LARGE,"H, He, Li→Ne, Na→Ar, K→Kr", +qchem,G3MP2LARGE,"H, He, Li→Ne, Na→Ar, Ga→Kr", +qchem,3-21G,"H, He, Li → Ne, Na → Ar, K →Kr, Rb → Xe, Cs", +qchem,3-21+G,"H, He, Na → Cl, Na → Ar, K, Ca, Ga → Kr", +qchem,3-21G*,Na → Ar, +qchem,6-31G,"H, He, Li → Ne, Na → Ar, K → Zn, Ga → Kr", +qchem,6-31+G,"H, He, Li → Ne, Na → Ar, Ga → Kr", +qchem,6-31G*,"H, He, Li → Ne, Na → Ar, K → Zn, Ga → Kr", +qchem,"6-31G(d,p)","H, He, Li → Ne, Na → Ar, K → Zn, Ga → Kr", +qchem,"6-31G(.,+)G","H, He, Li → Ne, Na → Ar, Ga → Kr", +qchem,6-31+G*,"H, He, Li → Ne, Na → Ar, Ga → Kr", +qchem,6-311G,"H, He, Li → Ne, Na → Ar, Ga → I", +qchem,6-311+G,"H, He, Li → Ne, Na → Ar", +qchem,6-311G*,"H, He, Li → Ne, Na → Ar, Ga → I", +qchem,"6-311G(d,p)","H, He, Li → Ne, Na → Ar, Ga → I", +qchem,G3LARGE,"H, He, Li → Ne, Na → Ar, K → Kr", +qchem,G3MP2LARGE,"H, He, Li → Ne, Na → Ar, Ga → Kr", +qchem,cc-pVDZ,"H ->; Ar, Ca, Ga ->; Kr", +qchem,cc-pVDZ-full,"H ->; Ar, Ca ->; Kr", +qchem,cc-pVDZ-PP,Cu ->, Rn +qchem,cc-pVTZ,"H ->; Ar, Ca, Ga ->; Kr", +qchem,cc-pVTZ-full,"H ->; Ar, Ca ->; Kr", +qchem,cc-pVTZ-PP,Cu ->, Rn +qchem,cc-pVQZ,"H ->; Ar, Ca, Ga ->; Kr", +qchem,cc-pVQZ-full,"H ->; Ar, Ca ->; Kr", +qchem,cc-pVQZ-PP,Cu ->, Rn +qchem,cc-pV5Z,"H ->; Ar, Ca ->; Kr", +qchem,cc-pV6Z,"H ->; Ar except Li, Na, Mg", +qchem,cc-pCVDZ,"H ->; Ar, Ca (H and He use cc-pVDZ)", +qchem,cc-pCVTZ,"H ->; Ar, Ca (H and He use cc-pVTZ)", +qchem,cc-pCVQZ,"H ->; Ar, Ca (H and He use cc-pVQZ)", +qchem,cc-pCV5Z,"H, He, B ->; Ar, Ca (H and He use cc-pV5Z)", +qchem,cc-pwCVDZ,"B ->; Ne, Al ->; Ar", +qchem,cc-pwCVTZ,"B ->; Ne, Al -> Ar, Sc ->; Zn", +qchem,cc-pwCVQZ,"B ->; Ne, Al -> Ar, Sc ->; Zn, Br", +qchem,cc-pwCVDZ-PP,Cu ->, Rn +qchem,cc-pwCVTZ-PP,Cu ->, Rn +qchem,cc-pwCVQZ-PP,Cu ->, Rn +qchem,aug-cc-pVDZ,H → Kr, +qchem,aug-cc-pVDZ-PP,Cu → Rn, +qchem,aug-cc-pVTZ,H → Kr, +qchem,aug-cc-pVTZ-PP,Cu → Rn, +qchem,aug-cc-pVQZ,H → Kr, +qchem,aug-cc-pVQZ-PP,Cu → Rn, +qchem,aug-cc-pV5Z,"H → Ar, Sc → Kr", +qchem,aug-cc-pV6Z,"H → Ar except Li, Be, Na, Mg", +qchem,aug-cc-pCVDZ,H → Ar (H and He use aug-cc-pVDZ), +qchem,aug-cc-pCVTZ,H → Ar (H and He use aug-cc-pVTZ), +qchem,aug-cc-pCVQZ,H → Ar (H and He use aug-cc-pVQZ), +qchem,aug-cc-pCV5Z,"H, He, B → Ar (H and He use aug-cc-pV5Z)", +qchem,aug-cc-pwCVDZ,"B → Ne, Al → Ar", +qchem,aug-cc-pwCVTZ,"B → Ne, Al → Ar, Sc → Zn", +qchem,aug-cc-pwCVQZ,"B → Ne, Al → Ar, Sc → Zn, Br", +qchem,aug-cc-pwCVDZ-PP,Cu → Rn, +qchem,aug-cc-pwCVTZ-PP,Cu → Rn, +qchem,aug-cc-pwCVQZ-PP,Cu → Rn, +qchem,may-cc-p(C)VXZ,Atoms Supported, +qchem,jun-cc-p(C)VXZ,Atoms Supported, +qchem,jul-cc-p(C)VXZ,Atoms Supported, +qchem,jun-cc-pVXZ-PP,Atoms Supported, +qchem,jun-cc-p(w)VXZ,Atoms Supported, +qchem,jun-cc-p(w)VXZ-PP,Atoms Supported, +qchem,TZV,H -> Kr, +qchem,VDZ,H -> Kr, +qchem,VTZ,H -> Kr, +qchem,pcseg-n,H → Kr, +qchem,pc-n,H → Kr, +qchem,pcJ-n,H → Ar, +qchem,psS-n,H → Ar, +qchem,aug-pcseg-n,H → Kr, +qchem,aug-pc-n,H → Kr, +qchem,aug-pcJ-n,Ar, +qchem,aug-psS-n,Ar, +qchem,"6-311++G(3df,3pd)",, +qchem,"6-311G(3df,3pd)",, +qchem,"6-311+G(3df,3pd)",, +qchem,6-311G*,, +qchem,6-311+G,, +qchem,"6-311G(d,p)",, +qchem,"6-311+G(d,p)",, diff --git a/environment.yml b/environment.yml index 269423b638..c0beecd246 100644 --- a/environment.yml +++ b/environment.yml @@ -59,3 +59,4 @@ dependencies: - pytables - anaconda::pytest - conda-forge::pytest-cov + - conda-forge::rapidfuzz