diff --git a/CHANGELOG.md b/CHANGELOG.md index bbb722c..ede6012 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -6,10 +6,18 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), ## [unreleased] +### Fixed + +- `decode()` no longer fails on ORCA Hessian calculations. Analytic Hessian jobs don't print a `CARTESIAN GRADIENT` block in ORCA stdout, so gradient parsing for `hessian` calctype now uses a dedicated, non-required `parse_gradient_hessian` parser instead of the `gradient`-calctype parser. +- ORCA optimization trajectory parsing now passes `charge` and `multiplicity` from `input_data.structure` into each `Structure` parsed from the `_trj.xyz` file instead of silently defaulting to `(0, 1)`. +- ORCA `parse_hessian()` recognizes that the final Hessian block entry may only contain a single column. See `tests/data/orca/single_column.hess` for an example. + ## [0.11.1] - 2026-08-26 - Updated GitHub references from `coltonbh` to `atomsforhumanity`. +## [0.11.0] - 2026-07-15 + ### Fixed - `decode()` now raises a parser error when output artifacts required by parser specs for the requested calculation type are missing, while preserving any partial data parsed from available artifacts. diff --git a/scripts/release.py b/scripts/release.py index 646972d..9d64a6a 100644 --- a/scripts/release.py +++ b/scripts/release.py @@ -22,7 +22,7 @@ def update_version_in_pyproject(version: str) -> None: """ Update the version in pyproject.toml by replacing the line that sets the version in the [project] section with the new version string. - + This function uses a regex to find a line that starts with "version =", captures the surrounding quotes, and substitutes the new version. @@ -34,7 +34,7 @@ def update_version_in_pyproject(version: str) -> None: # This regex matches a line starting with 'version = "', then any characters until the next '"' new_content = re.sub( r'^(version\s=\s")[^"]*(")', - r'\g<1>' + version + r'\g<2>', + r"\g<1>" + version + r"\g<2>", content, flags=re.MULTILINE, ) diff --git a/src/qccodec/codec.py b/src/qccodec/codec.py index c6e7d74..535a740 100644 --- a/src/qccodec/codec.py +++ b/src/qccodec/codec.py @@ -48,7 +48,7 @@ def decode( as_dict: bool = False, ) -> StructuredData | dict[str, Any]: """Decode the output of a quantum chemistry program into a standardized output. - + Args: program: The QC program that generated the output file. calctype: The type of calculation that was run. @@ -56,8 +56,8 @@ def decode( directory: The directory containing the output files. input_data: The input data used for the calculation. This is used to provide additional context for the parsers. - as_dict: If True, return the results as a dictionary instead of a - StructuredData object. Used mostly for testing purposes to enable + as_dict: If True, return the results as a dictionary instead of a + StructuredData object. Used mostly for testing purposes to enable returning parsed data that isn't a fully valid StructuredData object. Returns: @@ -93,38 +93,66 @@ def decode( # Look up the parsers for the given program, filetype, and calctype logger.debug("Processing file with filetype: %s", filetype) parser_specs = registry.get_parsers(program, filetype, calctype) - logger.info("Found %d parser(s) for program '%s', filetype '%s', calctype '%s'", len(parser_specs), program, filetype, calctype) # noqa: E501 - + logger.info( + "Found %d parser(s) for program '%s', filetype '%s', calctype '%s'", + len(parser_specs), + program, + filetype, + calctype, + ) # noqa: E501 + for spec in parser_specs: - logger.debug("Running parser '%s' for target '%s'", spec.parser.__name__, spec.target) # noqa: E501 + logger.debug( + "Running parser '%s' for target '%s'", spec.parser.__name__, spec.target + ) # noqa: E501 # Parse the contents using the parser try: if spec.filetype == "directory": parsed_value: Any = spec.parser(directory, stdout, input_data) else: parsed_value = spec.parser(contents) - logger.info("Parser '%s' succeeded; returned value: %s", spec.parser.__name__, parsed_value) # noqa: E501 + logger.info( + "Parser '%s' succeeded; returned value: %s", + spec.parser.__name__, + parsed_value, + ) # noqa: E501 # Raised if the parser can't find its data except MatchNotFoundError as e: if spec.required: - logger.error("Required parser '%s' failed; raising exception", spec.parser.__name__) # noqa: E501 + logger.error( + "Required parser '%s' failed; raising exception", + spec.parser.__name__, + ) # noqa: E501 raise else: - logger.info("Parser '%s' did not find a match but is not required.", spec.parser.__name__) # noqa: E501 + logger.info( + "Parser '%s' did not find a match but is not required.", + spec.parser.__name__, + ) # noqa: E501 # Place the parsed value into the data collector else: # If the parser returns a dictionary, assign each key-value pair to the data collector if isinstance(parsed_value, dict): for key, value in parsed_value.items(): data_collector.add_data(key, value) - logger.debug("Assigned parsed value to target '%s' on data_collector", (spec.target, key)) + logger.debug( + "Assigned parsed value to target '%s' on data_collector", + (spec.target, key), + ) # Otherwise, assign the parsed value to the specified target else: - assert spec.target is not None, "Target must be specified for non-dictionary parsed values." # for mypy + assert spec.target is not None, ( + "Target must be specified for non-dictionary parsed values." + ) # for mypy data_collector.add_data(spec.target, parsed_value) - logger.debug("Assigned parsed value to target '%s' on data_collector", spec.target) # noqa: E501 - - logger.info("Completed processing files; final data_collector state: %s", data_collector) # noqa: E501 + logger.debug( + "Assigned parsed value to target '%s' on data_collector", + spec.target, + ) # noqa: E501 + + logger.info( + "Completed processing files; final data_collector state: %s", data_collector + ) # noqa: E501 required_specs = [ spec for spec in registry.get_parsers(program, calctype=calctype) @@ -145,6 +173,7 @@ def decode( return dict(data_collector) return RESULTS_TYPE_MAP[calctype](**data_collector) + def encode(inp_data: ProgramInput, program: str) -> NativeInput: """Encode a ProgramInput object to a NativeInput object. diff --git a/src/qccodec/models.py b/src/qccodec/models.py index 0c35167..e3494ea 100644 --- a/src/qccodec/models.py +++ b/src/qccodec/models.py @@ -30,8 +30,8 @@ def add_data(self, target: str | tuple[str, ...], value: Any) -> None: @dataclass class NativeInput: - """Native input file data for a quantum chemistry program. - + """Native input file data for a quantum chemistry program. + Writing these files to disk should produce a valid input. Attributes: diff --git a/src/qccodec/parsers/orca.py b/src/qccodec/parsers/orca.py index 3858fe6..716a950 100644 --- a/src/qccodec/parsers/orca.py +++ b/src/qccodec/parsers/orca.py @@ -91,7 +91,7 @@ def parse_energy(contents: str) -> float: @register( filetype=OrcaFileType.STDOUT, - calctypes=[CalcType.gradient, CalcType.hessian], + calctypes=[CalcType.gradient], target="gradient", ) def parse_gradient(contents: str) -> list[list[float]]: @@ -119,6 +119,20 @@ def parse_gradient(contents: str) -> list[list[float]]: return gradient +@register( + filetype=OrcaFileType.STDOUT, + calctypes=[CalcType.hessian], + target="gradient", + required=False, +) +def parse_gradient_hessian(contents: str) -> list[list[float]]: + """Parse the gradient from Orca stdout for a hessian calculation. + + Analytic Hessian jobs don't print CARTESIAN GRADIENT block. + """ + return parse_gradient(contents) + + @register( filetype=OrcaFileType.HESS, calctypes=[CalcType.hessian], @@ -137,7 +151,8 @@ def parse_hessian(contents: str) -> list[list[float]]: dim = int(entry.splitlines()[1]) # Split the hessian entry into blocks on lines of the form ' 0 1 2 3 ...' - split_result = re.split(r"^\s*(?:\d+\s+)+\d+\s*$", entry, flags=re.MULTILINE) + # (the final block may have only a single column index, e.g. ' 5') + split_result = re.split(r"^\s*\d+(?:\s+\d+)*\s*$", entry, flags=re.MULTILINE) if not len(split_result) > 1: raise ParserError(f"Failed to parse blocks in hessian entry: {entry}") @@ -185,7 +200,13 @@ def parse_trajectory( raise ParserError(f"Trajectory file does not exist: {file}") # Parse the structures, energies, and gradients - structures = Structure.open_multi(file) + # NOTE: trj_xyz carries no (charge, multiplicity), so it will + # silently default to (0, 1) unless supplied from input_data + structures = Structure.open_multi( + file, + charge=input_data.structure.charge, + multiplicity=input_data.structure.multiplicity, + ) # Capture initialization stdout regex = r"^(.*?\*\*\*\*END\s+OF\s+INPUT\*\*\*\*\s*\n\s*=*)" @@ -258,6 +279,7 @@ def parse_basename(contents: str) -> str: match = re_search(regex, contents) return Path(match.group(1)).stem + @register(filetype=OrcaFileType.STDOUT, target="calcinfo_natoms", required=False) def parse_natoms(contents: str) -> int: """Parse number of atoms value from Orca stdout. @@ -270,4 +292,4 @@ def parse_natoms(contents: str) -> int: """ regex = r"Number of atoms\s*...\s*(\d+)" match = re_search(regex, contents) - return int(match.group(1)) \ No newline at end of file + return int(match.group(1)) diff --git a/src/qccodec/registry.py b/src/qccodec/registry.py index 65f60c1..35fe786 100644 --- a/src/qccodec/registry.py +++ b/src/qccodec/registry.py @@ -80,7 +80,7 @@ def register(self, parser_spec: ParserSpec) -> None: ): raise RegistryError( f"Duplicate parser target '{parser_spec.target}' and calctype " - f"'{set(parser_spec.calctypes)& set(registered_spec.calctypes)}' " + f"'{set(parser_spec.calctypes) & set(registered_spec.calctypes)}' " f"registered for program '{parser_spec.program}'." ) self.registry[parser_spec.program].append(parser_spec) diff --git a/tests/data/crest/answers/frequencies.py b/tests/data/crest/answers/frequencies.py index 4f4764c..d935959 100644 --- a/tests/data/crest/answers/frequencies.py +++ b/tests/data/crest/answers/frequencies.py @@ -1,3 +1,46 @@ HF = [3533.1374] water = [1665.9199, 3662.9967, 3663.6323] -caffeine = [-335.2821, 75.3406, 87.4971, 152.4883, 180.0606, 191.074, 219.3003, 246.2166, 278.5267, 280.7177, 359.0875, 382.8016, 449.069, 545.5556, 611.7482, 640.0248, 825.2501, 889.7146, 927.2648, 935.9104, 965.7738, 971.4924, 1066.8035, 1085.231, 1146.0758, 1210.0312, 1325.697, 1354.3222, 1377.8921, 1388.152, 1409.9827, 1415.4545, 1977.5598, 2058.9146, 2600.6465, 2992.0603, 2997.6282, 3014.3359, 3047.3809, 3083.5006, 3090.5364, 3205.2305] \ No newline at end of file +caffeine = [ + -335.2821, + 75.3406, + 87.4971, + 152.4883, + 180.0606, + 191.074, + 219.3003, + 246.2166, + 278.5267, + 280.7177, + 359.0875, + 382.8016, + 449.069, + 545.5556, + 611.7482, + 640.0248, + 825.2501, + 889.7146, + 927.2648, + 935.9104, + 965.7738, + 971.4924, + 1066.8035, + 1085.231, + 1146.0758, + 1210.0312, + 1325.697, + 1354.3222, + 1377.8921, + 1388.152, + 1409.9827, + 1415.4545, + 1977.5598, + 2058.9146, + 2600.6465, + 2992.0603, + 2997.6282, + 3014.3359, + 3047.3809, + 3083.5006, + 3090.5364, + 3205.2305, +] diff --git a/tests/data/crest/answers/gradients.py b/tests/data/crest/answers/gradients.py index e36aeb8..686ef8e 100644 --- a/tests/data/crest/answers/gradients.py +++ b/tests/data/crest/answers/gradients.py @@ -1,2 +1,5 @@ -water = [[-0.005962071557911, -0.004419818102026, 0.003139227894649], [0.003048425211480, 0.001982394235964, -0.001779667371498], [0.002913646346432, 0.002437423866062, -0.001359560523152]] - +water = [ + [-0.005962071557911, -0.004419818102026, 0.003139227894649], + [0.003048425211480, 0.001982394235964, -0.001779667371498], + [0.002913646346432, 0.002437423866062, -0.001359560523152], +] diff --git a/tests/data/crest/answers/normal_modes.py b/tests/data/crest/answers/normal_modes.py index 594a7fc..2e832e7 100644 --- a/tests/data/crest/answers/normal_modes.py +++ b/tests/data/crest/answers/normal_modes.py @@ -3,5 +3,21 @@ import numpy as np HF = [[[-0.4157397476997121, 0.0, 0.0], [1.8330343421305486, 0.0, 0.0]]] -water = [[[-0.26456165762708955, 0.3590479639224786, -0.18897261259077824], [-0.0755890450363113, -0.9070685404357355, 0.9070685404357355], [1.152732936803747, -0.5480205765132568, -0.1511780900726226]], [[0.20786987384985606, -0.3023561801452452, 0.1700753513317004], [-1.152732936803747, 0.3401507026634008, 0.3401507026634008], [0.3590479639224786, 0.8314794953994242, -1.0015548467311246]], [[-0.3779452251815565, -0.09448630629538912, 0.321253441404323], [1.2283219818400586, -0.3779452251815565, -0.3590479639224786], [0.3023561801452452, 0.7747877116221906, -0.9070685404357355]]] -caffeine = np.load(Path(__file__).parent / "crest_g98big_normal_modes.npy").tolist() \ No newline at end of file +water = [ + [ + [-0.26456165762708955, 0.3590479639224786, -0.18897261259077824], + [-0.0755890450363113, -0.9070685404357355, 0.9070685404357355], + [1.152732936803747, -0.5480205765132568, -0.1511780900726226], + ], + [ + [0.20786987384985606, -0.3023561801452452, 0.1700753513317004], + [-1.152732936803747, 0.3401507026634008, 0.3401507026634008], + [0.3590479639224786, 0.8314794953994242, -1.0015548467311246], + ], + [ + [-0.3779452251815565, -0.09448630629538912, 0.321253441404323], + [1.2283219818400586, -0.3779452251815565, -0.3590479639224786], + [0.3023561801452452, 0.7747877116221906, -0.9070685404357355], + ], +] +caffeine = np.load(Path(__file__).parent / "crest_g98big_normal_modes.npy").tolist() diff --git a/tests/data/crest/answers/optimizations.py b/tests/data/crest/answers/optimizations.py index 91e2410..2a727a3 100644 --- a/tests/data/crest/answers/optimizations.py +++ b/tests/data/crest/answers/optimizations.py @@ -3,354 +3,354 @@ from qcdata import ProgramOutput optimization_dicts: list[dict[str, Any]] = [ - { - "input_data": { - "structure": { - "extras": {"xyz_comments": ["Etot=", "-4.7918798035"]}, - "symbols": ["O", "H", "H"], - "geometry": [ - [ - -0.17666156674414626, - -0.13078790019859582, - 0.09240666628430724, - ], - [0.813951822409756, 3.0578158914601556, 1.0008855660195914], - [1.990260566620581, -0.9817726573408475, -2.467689711651748], + { + "input_data": { + "structure": { + "extras": {"xyz_comments": ["Etot=", "-4.7918798035"]}, + "symbols": ["O", "H", "H"], + "geometry": [ + [ + -0.17666156674414626, + -0.13078790019859582, + 0.09240666628430724, ], - "charge": 0, - "multiplicity": 1, - "identifiers": {}, - }, - "model": {"method": "hf", "basis": "sto-3g"}, - "calctype": "gradient", - }, - "success": True, - "data": { - "energy": -4.7918798035, - "gradient": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], + [0.813951822409756, 3.0578158914601556, 1.0008855660195914], + [1.990260566620581, -0.9817726573408475, -2.467689711651748], + ], + "charge": 0, + "multiplicity": 1, + "identifiers": {}, }, - "provenance": {"program": "crest", "program_version": "3.0.2"}, + "model": {"method": "hf", "basis": "sto-3g"}, + "calctype": "gradient", }, - { - "input_data": { - "structure": { - "extras": {"xyz_comments": ["Etot=", "-4.9229264187"]}, - "symbols": ["O", "H", "H"], - "geometry": [ - [ - 0.21481985757311428, - 0.15899835447090568, - -0.11238901395405969, - ], - [0.7006378052804901, 2.6299121032996258, 0.8602628885548887], - [1.7120931598105316, -0.8436551238498188, -2.122271353948679], - ], - "charge": 0, - "multiplicity": 1, - "identifiers": {}, - }, - "model": {"method": "hf", "basis": "sto-3g"}, - "calctype": "gradient", - }, - "success": True, - "data": { - "energy": -4.9229264187, - "gradient": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], - }, - "provenance": {"program": "crest", "program_version": "3.0.2"}, + "success": True, + "data": { + "energy": -4.7918798035, + "gradient": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], }, - { - "input_data": { - "structure": { - "extras": {"xyz_comments": ["Etot=", "-5.0483521241"]}, - "symbols": ["O", "H", "H"], - "geometry": [ - [0.4862610516342417, 0.35997630586580415, -0.25435953838909353], - [0.6802528752701622, 2.1333170019537984, 0.5911414667279776], - [1.4610368955707596, -0.5480379738988898, -1.7111794076867337], + "provenance": {"program": "crest", "program_version": "3.0.2"}, + }, + { + "input_data": { + "structure": { + "extras": {"xyz_comments": ["Etot=", "-4.9229264187"]}, + "symbols": ["O", "H", "H"], + "geometry": [ + [ + 0.21481985757311428, + 0.15899835447090568, + -0.11238901395405969, ], - "charge": 0, - "multiplicity": 1, - "identifiers": {}, - }, - "model": {"method": "hf", "basis": "sto-3g"}, - "calctype": "gradient", - }, - "success": True, - "data": { - "energy": -5.0483521241, - "gradient": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], + [0.7006378052804901, 2.6299121032996258, 0.8602628885548887], + [1.7120931598105316, -0.8436551238498188, -2.122271353948679], + ], + "charge": 0, + "multiplicity": 1, + "identifiers": {}, }, - "provenance": {"program": "crest", "program_version": "3.0.2"}, + "model": {"method": "hf", "basis": "sto-3g"}, + "calctype": "gradient", }, - { - "input_data": { - "structure": { - "extras": {"xyz_comments": ["Etot=", "-5.0170597610"]}, - "symbols": ["O", "H", "H"], - "geometry": [ - [0.36239731280728404, 0.2683504422913779, -0.18952680217822954], - [0.8841227320032116, 1.6915978737628756, 0.14013544540923506], - [ - 1.3810307778536404, - -0.014692982322513506, - -1.3250061225788552, - ], - ], - "charge": 0, - "multiplicity": 1, - "identifiers": {}, - }, - "model": {"method": "hf", "basis": "sto-3g"}, - "calctype": "gradient", - }, - "success": True, - "data": { - "energy": -5.017059761, - "gradient": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], - }, - "provenance": {"program": "crest", "program_version": "3.0.2"}, + "success": True, + "data": { + "energy": -4.9229264187, + "gradient": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], }, - { - "input_data": { - "structure": { - "extras": {"xyz_comments": ["Etot=", "-5.0491088307"]}, - "symbols": ["O", "H", "H"], - "geometry": [ - [ - 0.11788488309213206, - 0.08708851606180062, - -0.06176987566489719, - ], - [0.9862954450805907, 1.8515228163222894, 0.13566580791753635], - [1.5233704943024406, 0.006644001347649993, -1.4482934117894615], - ], - "charge": 0, - "multiplicity": 1, - "identifiers": {}, - }, - "model": {"method": "hf", "basis": "sto-3g"}, - "calctype": "gradient", - }, - "success": True, - "data": { - "energy": -5.0491088307, - "gradient": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], + "provenance": {"program": "crest", "program_version": "3.0.2"}, + }, + { + "input_data": { + "structure": { + "extras": 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0.21161815912, + -0.072176781669, + -0.15074822601, + ], + [ + -0.04071518274, + -0.081058482183, + 0.012992615845, + 0.040805576354, + 0.044373976763, + -0.015392171306, + -9.0393614292e-05, + 0.036687212657, + 0.0024553714603, + ], + [ + -0.030101911723, + -0.47891141202, + -0.059953079555, + 0.044373976763, + 0.48995238805, + 0.051497555691, + -0.014274772277, + -0.011040976033, + 0.0084699440372, + ], + [ + 0.021548955399, + -0.026378400422, + -0.019246667642, + -0.015392171306, + 0.051497555691, + 0.02478148608, + -0.0062126000915, + -0.025133575443, + -0.0055348184376, + ], + [ + -0.28653561753, + 0.13589756188, + 0.21161815912, + -9.0393614292e-05, + -0.014274772277, + -0.0062126000915, + 0.28662601114, + -0.12159717769, + -0.20543104544, + ], + [ + 0.084884353116, + -0.09954259502, + -0.072176781669, + 0.036687212657, + -0.011040976033, + -0.025133575443, + -0.12159717769, + 0.11058357105, + 0.097333569702, + ], + [ + 0.20300116039, + -0.10582672633, + -0.15074822601, + 0.0024553714603, + 0.0084699440372, + -0.0055348184376, + -0.20543104544, + 0.097333569702, + 0.15628304445, + ], +] +single_column = [ + [1.0, 2.0, 3.0, 4.0, 5.0, 31.0], + [6.0, 7.0, 8.0, 9.0, 10.0, 32.0], + [11.0, 12.0, 13.0, 14.0, 15.0, 33.0], + [16.0, 17.0, 18.0, 19.0, 20.0, 34.0], + [21.0, 22.0, 23.0, 24.0, 25.0, 35.0], + [26.0, 27.0, 28.0, 29.0, 30.0, 36.0], +] diff --git a/tests/data/orca/answers/trajectories.py b/tests/data/orca/answers/trajectories.py index 104aef3..cc9e0c4 100644 --- a/tests/data/orca/answers/trajectories.py +++ b/tests/data/orca/answers/trajectories.py @@ -7,3 +7,8 @@ traj_path = Path(__file__).parent / "trajectory.json" traj_json = json.loads(traj_path.read_text()) trajectory: list[ProgramOutput] = [ProgramOutput(**item) for item in traj_json] + +# Load ch3_trajectory.json answer (open-shell, multiplicity=2) +ch3_traj_path = Path(__file__).parent / "ch3_trajectory.json" +ch3_traj_json = json.loads(ch3_traj_path.read_text()) +trajectory_ch3: list[ProgramOutput] = [ProgramOutput(**item) for item in ch3_traj_json] diff --git a/tests/data/orca/ch3.opt.out b/tests/data/orca/ch3.opt.out new file mode 100644 index 0000000..0a6e926 --- /dev/null +++ b/tests/data/orca/ch3.opt.out @@ -0,0 +1,3225 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.1 - RELEASE - + (GIT: $487d211c$) + ($2025-11-21 10:33:24 +0100$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED + Core in use : Haswell + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Sat Jul 25 02:31:08 2026 + * Host name: ENGR301476L + * Process ID: 924758 + * Working dir.: /tmp/tmpe8h3x0f3 + *********************************** + + + +*************************************** +The coordinates will be read from file: geometry.xyz +*************************************** + + +Your calculation utilizes the semiempirical GFN2-xTB method +Please cite in your paper: +Bannwarth, C.; Ehlert S.; Grimme, S. J. Chem. Theory Comput. 2019, 15, 1652. + + +================================================================================ + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + +WARNING: Found dipole moment calculation with XTB calculation + ===> : Switching off dipole moment calculation + + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca.inp +| 1> ! xtb +| 2> ! opt +| 3> +| 4> * xyzfile 0 2 geometry.xyz +| 5> +| 6> ****END OF INPUT**** +================================================================================ + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 50 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +The number of degrees of freedom .... 7 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(H 1,C 0) 1.0677 0.390902 + 2. B(H 2,C 0) 1.0677 0.390902 + 3. B(H 3,C 0) 1.0677 0.390905 + 4. A(H 1,C 0,H 3) 109.7021 0.298480 + 5. A(H 2,C 0,H 3) 109.7021 0.298480 + 6. A(H 1,C 0,H 2) 109.7020 0.298480 + 7. I(H 1,H 3,H 2,C 0) -54.1551 0.010000 + ----------------------------------------------------------------- + +Number of atoms .... 4 +Number of degrees of freedom .... 7 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.000000 -0.000000 -0.070758 + H 0.638177 0.780290 0.281052 + H -0.994840 0.162535 0.281052 + H 0.356661 -0.942822 0.281053 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.000000 -0.000001 -0.133713 + 1 H 1.0000 0 1.008 1.205981 1.474535 0.531112 + 2 H 1.0000 0 1.008 -1.879975 0.307146 0.531111 + 3 H 1.0000 0 1.008 0.673991 -1.781675 0.531114 + + ----------------------------------------------------------- + | ===================== | + | x T B | + | ===================== | + | S. Grimme | + | Mulliken Center for Theoretical Chemistry | + | University of Bonn | + ----------------------------------------------------------- + + * xtb version 6.7.1 (edcfbbe) compiled by 'albert@albert-system' on 2024-07-22 + + xtb is free software: you can redistribute it and/or modify it under + the terms of the GNU Lesser General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + xtb is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU Lesser General Public License for more details. + + Cite this work as: + * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, + J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, + e01493. DOI: 10.1002/wcms.1493 + + for GFN2-xTB: + * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, + 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 + for GFN1-xTB: + * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, + 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 + for GFN0-xTB: + * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. + DOI: 10.26434/chemrxiv.8326202.v1 + for GFN-FF: + * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. + DOI: 10.1002/anie.202004239 + + for ALPB and GBSA implicit solvation: + * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., + 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 + + for ddCOSMO and CPCM-X implicit solvation: + * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, + 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 + + for DFT-D4: + * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, + 147, 034112. DOI: 10.1063/1.4993215 + * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, + C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. + DOI: 10.1063/1.5090222 + * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. + 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A + + for sTDA-xTB: + * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. + DOI: 10.1063/1.4959605 + + in the mass-spec context: + * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. + DOI: 10.1039/c7sc00601b + * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. + DOI: 10.1021/acsomega.9b02011 + + for metadynamics refer to: + * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 + DOI: 10.1021/acs.jctc.9b00143 + + for SPH calculations refer to: + * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 + DOI: 10.1021/acs.jctc.0c01306 + + for ONIOM refer to: + * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, + Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E + + for DIPRO refer to: + * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, + J. Chem. Phys., 2023, just accepted. + + for PTB refer to: + * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. + DOI: 10.1063/5.0137838 + + with help from (in alphabetical order) + P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher + M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer + A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, + F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, + J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, + J. Stückrath, T. Rose, and J. Unsleber + + * started run on 2026/07/25 at 02:31:08.468 + ID Z sym. atoms + 1 6 C 1 + 2 1 H 2-4 + + ------------------------------------------------- + | Calculation Setup | + ------------------------------------------------- + + program call : /home/tns97255/orca_6_1_1/otool_xtb orca_XTB.xyz --grad -c 0 -u 1 -P 1 --namespace orca --input orca_XTB.input.tmp --acc 0.200000 + calculation namespace : orca + coordinate file : orca_XTB.xyz + omp threads : 1 + + + ------------------------------------------------- + | G F N 2 - x T B | + ------------------------------------------------- + + Reference 10.1021/acs.jctc.8b01176 + * Hamiltonian: + H0-scaling (s, p, d) 1.850000 2.230000 2.230000 + zeta-weighting 0.500000 + * Dispersion: + s8 2.700000 + a1 0.520000 + a2 5.000000 + s9 5.000000 + * Repulsion: + kExp 1.500000 1.000000 + rExp 1.000000 + * Coulomb: + alpha 2.000000 + third order shell-resolved + anisotropic true + a3 3.000000 + a5 4.000000 + cn-shift 1.200000 + cn-exp 4.000000 + max-rad 5.000000 + + + ................................................... + : SETUP : + :.................................................: + : # basis functions 7 : + : # atomic orbitals 7 : + : # shells 5 : + : # electrons 7 : + : max. iterations 250 : + : Hamiltonian GFN2-xTB : + : restarted? false : + : GBSA solvation false : + : PC potential false : + : electronic temp. 300.0000000 K : + : accuracy 0.2000000 : + : -> integral cutoff 0.3198970E+02 : + : -> integral neglect 0.2000000E-08 : + : -> SCF convergence 0.2000000E-06 Eh : + : -> wf. convergence 0.2000000E-04 e : + : Broyden damping 0.4000000 : + : net charge 0 : + : unpaired electrons 1 : + ................................................... + + iter E dE RMSdq gap omega full diag + 1 -3.6053051 -0.360531E+01 0.461E+00 14.84 0.0 T + 2 -3.6130135 -0.770838E-02 0.276E+00 15.09 1.0 T + 3 -3.6133433 -0.329733E-03 0.724E-01 15.11 1.0 T + 4 -3.6134649 -0.121605E-03 0.106E-01 15.00 1.0 T + 5 -3.6134616 0.330646E-05 0.490E-02 15.01 1.0 T + 6 -3.6134655 -0.395396E-05 0.186E-03 15.00 26.9 T + 7 -3.6134655 -0.326543E-08 0.694E-04 15.00 72.0 T + 8 -3.6134655 -0.605047E-09 0.731E-06 15.00 6843.3 T + 9 -3.6134655 -0.723865E-13 0.719E-07 15.00 69526.5 T + + *** convergence criteria satisfied after 9 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.5814553 -15.8222 + 2 2.0000 -0.4726983 -12.8628 + 3 2.0000 -0.4726981 -12.8628 + 4 1.0000 -0.3540965 -9.6355 (HOMO) + 5 0.1971458 5.3646 (LUMO) + 6 0.2463856 6.7045 + 7 0.2463884 6.7046 + ------------------------------------------------------------- + HL-Gap 0.5512423 Eh 15.0001 eV + Fermi-level -0.2459363 Eh -6.6923 eV + + SCC (total) 0 d, 0 h, 0 min, 0.006 sec + SCC setup ... 0 min, 0.000 sec ( 1.257%) + Dispersion ... 0 min, 0.000 sec ( 0.440%) + classical contributions ... 0 min, 0.000 sec ( 0.154%) + integral evaluation ... 0 min, 0.000 sec ( 1.321%) + iterations ... 0 min, 0.006 sec ( 93.422%) + molecular gradient ... 0 min, 0.000 sec ( 2.319%) + printout ... 0 min, 0.000 sec ( 0.865%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -3.553311205512 Eh :: + :: gradient norm 0.040631476537 Eh/a0 :: + :: HOMO-LUMO gap 15.000066642686 eV :: + ::.................................................:: + :: SCC energy -3.613465512421 Eh :: + :: -> isotropic ES 0.001271439040 Eh :: + :: -> anisotropic ES 0.001900129327 Eh :: + :: -> anisotropic XC 0.004868391035 Eh :: + :: -> dispersion -0.000471222987 Eh :: + :: repulsion energy 0.060154306909 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge -0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + +Property printout bound to 'properties.out' + + ------------------------------------------------- + | TOTAL ENERGY -3.553311205512 Eh | + | GRADIENT NORM 0.040631476537 Eh/α | + | HOMO-LUMO GAP 15.000066642686 eV | + ------------------------------------------------- + +------------------------------------------------------------------------ + * finished run on 2026/07/25 at 02:31:08.480 +------------------------------------------------------------------------ + total: + * wall-time: 0 d, 0 h, 0 min, 0.011 sec + * cpu-time: 0 d, 0 h, 0 min, 0.007 sec + * ratio c/w: 0.594 speedup + SCF: + * wall-time: 0 d, 0 h, 0 min, 0.006 sec + * cpu-time: 0 d, 0 h, 0 min, 0.002 sec + * ratio c/w: 0.329 speedup + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -3.553311205510 +------------------------- -------------------- + + +------------- +DIPOLE MOMENT +------------- + X Y Z +Total Dipole Moment : 0.00000 0.00000 0.23500 + ----------------------------------------- +Magnitude (a.u.) : 0.23500 +Magnitude (Debye) : 0.59732 + + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000000516 -0.000001167 -0.030188362 + 2 H : -0.007630336 -0.009329352 0.010062912 + 3 H : 0.011894566 -0.001943212 0.010062938 + 4 H : -0.004264746 0.011273730 0.010062512 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the Cartesian gradient ... 0.0406314765 +RMS gradient ... 0.0117292970 +MAX gradient ... 0.0301883616 +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 4 +Number of internal coordinates .... 7 +Current Energy .... -3.553311206 Eh +Current gradient norm .... 0.040631477 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.970808312 +Lowest eigenvalues of augmented Hessian: + -0.007089921 0.103514502 0.298479682 0.299019236 0.390902150 +Length of the computed step .... 0.247069033 +The final length of the internal step .... 0.247069033 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0933833167 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0518802688 RMS(Int)= 0.0926420756 + Iter 5: RMS(Cart)= 0.0000001273 RMS(Int)= 0.0000002623 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0118975837 0.0001000000 NO + MAX gradient 0.0210358014 0.0003000000 NO + RMS step 0.0933833167 0.0020000000 NO + MAX step 0.2011891865 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0107 Max(Angles) 4.81 + Max(Dihed) 0.00 Max(Improp) 11.53 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,C 0) 1.0677 -0.008063 0.0107 1.0784 + 2. B(H 2,C 0) 1.0677 -0.008063 0.0107 1.0784 + 3. B(H 3,C 0) 1.0677 -0.008064 0.0107 1.0784 + 4. A(H 1,C 0,H 3) 109.70 -0.006199 4.49 114.19 + 5. A(H 2,C 0,H 3) 109.70 -0.016626 4.81 114.51 + 6. A(H 1,C 0,H 2) 109.70 -0.006199 4.49 114.19 + 7. I(H 1,H 3,H 2,C 0) -54.16 -0.021036 11.53 -42.63 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.849 %) +Internal coordinates : 0.000 s ( 2.907 %) +B/P matrices and projection : 0.000 s (29.070 %) +Hessian update/contruction : 0.000 s (13.953 %) +Making the step : 0.000 s (21.802 %) +Converting the step to Cartesian: 0.000 s ( 8.140 %) +Storing new data : 0.000 s ( 4.360 %) +Checking convergence : 0.000 s ( 4.360 %) +Final printing : 0.000 s ( 7.558 %) +Total time : 0.000 s + +Time for energy+gradient : 0.016 s +Time for complete geometry iter : 0.016 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.000992 -0.001213 -0.010225 + H 0.659738 0.806652 0.261239 + H -1.030526 0.170736 0.260692 + H 0.371779 -0.976172 0.260694 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -0.001875 -0.002292 -0.019323 + 1 H 1.0000 0 1.008 1.246724 1.524351 0.493670 + 2 H 1.0000 0 1.008 -1.947411 0.322645 0.492637 + 3 H 1.0000 0 1.008 0.702560 -1.844698 0.492640 + + ----------------------------------------------------------- + | ===================== | + | x T B | + | ===================== | + | S. Grimme | + | Mulliken Center for Theoretical Chemistry | + | University of Bonn | + ----------------------------------------------------------- + + * xtb version 6.7.1 (edcfbbe) compiled by 'albert@albert-system' on 2024-07-22 + + xtb is free software: you can redistribute it and/or modify it under + the terms of the GNU Lesser General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + xtb is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU Lesser General Public License for more details. + + Cite this work as: + * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, + J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, + e01493. DOI: 10.1002/wcms.1493 + + for GFN2-xTB: + * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, + 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 + for GFN1-xTB: + * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, + 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 + for GFN0-xTB: + * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. + DOI: 10.26434/chemrxiv.8326202.v1 + for GFN-FF: + * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. + DOI: 10.1002/anie.202004239 + + for ALPB and GBSA implicit solvation: + * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., + 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 + + for ddCOSMO and CPCM-X implicit solvation: + * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, + 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 + + for DFT-D4: + * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, + 147, 034112. DOI: 10.1063/1.4993215 + * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, + C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. + DOI: 10.1063/1.5090222 + * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. + 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A + + for sTDA-xTB: + * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. + DOI: 10.1063/1.4959605 + + in the mass-spec context: + * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. + DOI: 10.1039/c7sc00601b + * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. + DOI: 10.1021/acsomega.9b02011 + + for metadynamics refer to: + * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 + DOI: 10.1021/acs.jctc.9b00143 + + for SPH calculations refer to: + * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 + DOI: 10.1021/acs.jctc.0c01306 + + for ONIOM refer to: + * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, + Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E + + for DIPRO refer to: + * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, + J. Chem. Phys., 2023, just accepted. + + for PTB refer to: + * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. + DOI: 10.1063/5.0137838 + + with help from (in alphabetical order) + P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher + M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer + A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, + F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, + J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, + J. Stückrath, T. Rose, and J. Unsleber + + * started run on 2026/07/25 at 02:31:08.485 + ID Z sym. atoms + 1 6 C 1 + 2 1 H 2-4 + + ------------------------------------------------- + | Calculation Setup | + ------------------------------------------------- + + program call : /home/tns97255/orca_6_1_1/otool_xtb orca_XTB.xyz --grad -c 0 -u 1 -P 1 --namespace orca --input orca_XTB.input.tmp --acc 0.200000 + calculation namespace : orca + coordinate file : orca_XTB.xyz + omp threads : 1 + + + ------------------------------------------------- + | G F N 2 - x T B | + ------------------------------------------------- + + Reference 10.1021/acs.jctc.8b01176 + * Hamiltonian: + H0-scaling (s, p, d) 1.850000 2.230000 2.230000 + zeta-weighting 0.500000 + * Dispersion: + s8 2.700000 + a1 0.520000 + a2 5.000000 + s9 5.000000 + * Repulsion: + kExp 1.500000 1.000000 + rExp 1.000000 + * Coulomb: + alpha 2.000000 + third order shell-resolved + anisotropic true + a3 3.000000 + a5 4.000000 + cn-shift 1.200000 + cn-exp 4.000000 + max-rad 5.000000 + +q/qsh data taken from xtbrestart +CAMM data taken from xtbrestart + + ................................................... + : SETUP : + :.................................................: + : # basis functions 7 : + : # atomic orbitals 7 : + : # shells 5 : + : # electrons 7 : + : max. iterations 250 : + : Hamiltonian GFN2-xTB : + : restarted? true : + : GBSA solvation false : + : PC potential false : + : electronic temp. 300.0000000 K : + : accuracy 0.2000000 : + : -> integral cutoff 0.3198970E+02 : + : -> integral neglect 0.2000000E-08 : + : -> SCF convergence 0.2000000E-06 Eh : + : -> wf. convergence 0.2000000E-04 e : + : Broyden damping 0.4000000 : + : net charge 0 : + : unpaired electrons 1 : + ................................................... + + iter E dE RMSdq gap omega full diag + 1 -3.6138174 -0.361382E+01 0.603E-01 13.55 0.0 T + 2 -3.6138242 -0.677110E-05 0.358E-01 13.54 1.0 T + 3 -3.6138280 -0.384552E-05 0.257E-02 13.52 1.9 T + 4 -3.6138280 -0.788714E-08 0.227E-03 13.52 22.0 T + 5 -3.6138280 -0.759587E-09 0.319E-04 13.52 156.9 T + 6 -3.6138280 -0.888623E-11 0.140E-04 13.52 358.4 T + 7 -3.6138280 -0.489386E-12 0.299E-06 13.52 16715.0 T + + *** convergence criteria satisfied after 7 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.5756768 -15.6650 + 2 2.0000 -0.4728995 -12.8683 + 3 2.0000 -0.4723635 -12.8537 + 4 1.0000 -0.3458033 -9.4098 (HOMO) + 5 0.1511742 4.1137 (LUMO) + 6 0.2472205 6.7272 + 7 0.2504031 6.8138 + ------------------------------------------------------------- + HL-Gap 0.4969775 Eh 13.5234 eV + Fermi-level -0.2531990 Eh -6.8899 eV + + SCC (total) 0 d, 0 h, 0 min, 0.003 sec + SCC setup ... 0 min, 0.000 sec ( 2.692%) + Dispersion ... 0 min, 0.000 sec ( 0.462%) + classical contributions ... 0 min, 0.000 sec ( 0.262%) + integral evaluation ... 0 min, 0.000 sec ( 2.492%) + iterations ... 0 min, 0.003 sec ( 88.162%) + molecular gradient ... 0 min, 0.000 sec ( 3.941%) + printout ... 0 min, 0.000 sec ( 1.622%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -3.558536150790 Eh :: + :: gradient norm 0.026837629412 Eh/a0 :: + :: HOMO-LUMO gap 13.523446655448 eV :: + ::.................................................:: + :: SCC energy -3.613828042248 Eh :: + :: -> isotropic ES 0.001336799548 Eh :: + :: -> anisotropic ES 0.001735674669 Eh :: + :: -> anisotropic XC 0.005454741803 Eh :: + :: -> dispersion -0.000469849071 Eh :: + :: repulsion energy 0.055291891458 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge 0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + +Property printout bound to 'properties.out' + + ------------------------------------------------- + | TOTAL ENERGY -3.558536150790 Eh | + | GRADIENT NORM 0.026837629412 Eh/α | + | HOMO-LUMO GAP 13.523446655448 eV | + ------------------------------------------------- + +------------------------------------------------------------------------ + * finished run on 2026/07/25 at 02:31:08.496 +------------------------------------------------------------------------ + total: + * wall-time: 0 d, 0 h, 0 min, 0.011 sec + * cpu-time: 0 d, 0 h, 0 min, 0.008 sec + * ratio c/w: 0.702 speedup + SCF: + * wall-time: 0 d, 0 h, 0 min, 0.004 sec + * cpu-time: 0 d, 0 h, 0 min, 0.002 sec + * ratio c/w: 0.553 speedup + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -3.558536150790 +------------------------- -------------------- + + +------------- +DIPOLE MOMENT +------------- + X Y Z +Total Dipole Moment : 0.00000 0.00100 0.19500 + ----------------------------------------- +Magnitude (a.u.) : 0.19500 +Magnitude (Debye) : 0.49566 + + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000330885 -0.000404997 -0.023207598 + 2 H : 0.000295812 0.000361808 0.007795676 + 3 H : -0.000682584 0.000594191 0.007705992 + 4 H : 0.000717657 -0.000551003 0.007705929 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000000004 -0.0000000004 -0.0000000000 + +Norm of the Cartesian gradient ... 0.0268376294 +RMS gradient ... 0.0077473563 +MAX gradient ... 0.0232075976 +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 4 +Number of internal coordinates .... 7 +Current Energy .... -3.558536151 Eh +Current gradient norm .... 0.026837629 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.959682229 +Lowest eigenvalues of augmented Hessian: + -0.004393582 0.050187164 0.291630350 0.298479682 0.390898029 +Length of the computed step .... 0.292896128 +The final length of the internal step .... 0.292896128 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.1107043306 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0523720654 RMS(Int)= 0.1101082768 + Iter 5: RMS(Cart)= 0.0000005438 RMS(Int)= 0.0000008477 +done +Storing new coordinates .... done +The predicted energy change is .... -0.002385250 +Previously predicted energy change .... -0.003761356 +Actually observed energy change .... -0.005224945 +Ratio of predicted to observed change .... 1.389112119 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0052249453 0.0000050000 NO + RMS gradient 0.0059887395 0.0001000000 NO + MAX gradient 0.0129251213 0.0003000000 NO + RMS step 0.1107043306 0.0020000000 NO + MAX step 0.2503504529 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0050 Max(Angles) 5.03 + Max(Dihed) 0.00 Max(Improp) 14.34 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,C 0) 1.0784 0.002415 -0.0043 1.0741 + 2. B(H 2,C 0) 1.0784 0.002682 -0.0050 1.0734 + 3. B(H 3,C 0) 1.0784 0.002682 -0.0050 1.0734 + 4. A(H 1,C 0,H 3) 113.72 -0.002777 5.03 118.75 + 5. A(H 2,C 0,H 3) 114.27 -0.006953 4.95 119.22 + 6. A(H 1,C 0,H 2) 113.72 -0.002778 5.03 118.75 + 7. I(H 1,H 3,H 2,C 0) -42.16 -0.012925 14.34 -27.81 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 6.462 %) +Internal coordinates : 0.000 s ( 2.769 %) +B/P matrices and projection : 0.000 s (32.308 %) +Hessian update/contruction : 0.000 s (28.000 %) +Making the step : 0.000 s ( 8.923 %) +Converting the step to Cartesian: 0.000 s ( 5.231 %) +Storing new data : 0.000 s ( 4.000 %) +Checking convergence : 0.000 s ( 4.923 %) +Final printing : 0.000 s ( 7.385 %) +Total time : 0.000 s + +Time for energy+gradient : 0.015 s +Time for complete geometry iter : 0.016 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.001713 -0.002094 0.067503 + H 0.669910 0.819089 0.235637 + H -1.047199 0.174729 0.234629 + H 0.379000 -0.991722 0.234631 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -0.003237 -0.003956 0.127563 + 1 H 1.0000 0 1.008 1.265946 1.547854 0.445289 + 2 H 1.0000 0 1.008 -1.978919 0.330191 0.443385 + 3 H 1.0000 0 1.008 0.716207 -1.874082 0.443388 + + ----------------------------------------------------------- + | ===================== | + | x T B | + | ===================== | + | S. Grimme | + | Mulliken Center for Theoretical Chemistry | + | University of Bonn | + ----------------------------------------------------------- + + * xtb version 6.7.1 (edcfbbe) compiled by 'albert@albert-system' on 2024-07-22 + + xtb is free software: you can redistribute it and/or modify it under + the terms of the GNU Lesser General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + xtb is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU Lesser General Public License for more details. + + Cite this work as: + * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, + J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, + e01493. DOI: 10.1002/wcms.1493 + + for GFN2-xTB: + * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, + 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 + for GFN1-xTB: + * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, + 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 + for GFN0-xTB: + * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. + DOI: 10.26434/chemrxiv.8326202.v1 + for GFN-FF: + * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. + DOI: 10.1002/anie.202004239 + + for ALPB and GBSA implicit solvation: + * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., + 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 + + for ddCOSMO and CPCM-X implicit solvation: + * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, + 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 + + for DFT-D4: + * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, + 147, 034112. DOI: 10.1063/1.4993215 + * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, + C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. + DOI: 10.1063/1.5090222 + * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. + 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A + + for sTDA-xTB: + * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. + DOI: 10.1063/1.4959605 + + in the mass-spec context: + * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. + DOI: 10.1039/c7sc00601b + * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. + DOI: 10.1021/acsomega.9b02011 + + for metadynamics refer to: + * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 + DOI: 10.1021/acs.jctc.9b00143 + + for SPH calculations refer to: + * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 + DOI: 10.1021/acs.jctc.0c01306 + + for ONIOM refer to: + * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, + Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E + + for DIPRO refer to: + * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, + J. Chem. Phys., 2023, just accepted. + + for PTB refer to: + * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. + DOI: 10.1063/5.0137838 + + with help from (in alphabetical order) + P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher + M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer + A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, + F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, + J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, + J. Stückrath, T. Rose, and J. Unsleber + + * started run on 2026/07/25 at 02:31:08.500 + ID Z sym. atoms + 1 6 C 1 + 2 1 H 2-4 + + ------------------------------------------------- + | Calculation Setup | + ------------------------------------------------- + + program call : /home/tns97255/orca_6_1_1/otool_xtb orca_XTB.xyz --grad -c 0 -u 1 -P 1 --namespace orca --input orca_XTB.input.tmp --acc 0.200000 + calculation namespace : orca + coordinate file : orca_XTB.xyz + omp threads : 1 + + + ------------------------------------------------- + | G F N 2 - x T B | + ------------------------------------------------- + + Reference 10.1021/acs.jctc.8b01176 + * Hamiltonian: + H0-scaling (s, p, d) 1.850000 2.230000 2.230000 + zeta-weighting 0.500000 + * Dispersion: + s8 2.700000 + a1 0.520000 + a2 5.000000 + s9 5.000000 + * Repulsion: + kExp 1.500000 1.000000 + rExp 1.000000 + * Coulomb: + alpha 2.000000 + third order shell-resolved + anisotropic true + a3 3.000000 + a5 4.000000 + cn-shift 1.200000 + cn-exp 4.000000 + max-rad 5.000000 + +q/qsh data taken from xtbrestart +CAMM data taken from xtbrestart + + ................................................... + : SETUP : + :.................................................: + : # basis functions 7 : + : # atomic orbitals 7 : + : # shells 5 : + : # electrons 7 : + : max. iterations 250 : + : Hamiltonian GFN2-xTB : + : restarted? true : + : GBSA solvation false : + : PC potential false : + : electronic temp. 300.0000000 K : + : accuracy 0.2000000 : + : -> integral cutoff 0.3198970E+02 : + : -> integral neglect 0.2000000E-08 : + : -> SCF convergence 0.2000000E-06 Eh : + : -> wf. convergence 0.2000000E-04 e : + : Broyden damping 0.4000000 : + : net charge 0 : + : unpaired electrons 1 : + ................................................... + + iter E dE RMSdq gap omega full diag + 1 -3.6188292 -0.361883E+01 0.486E-01 12.87 0.0 T + 2 -3.6188430 -0.138084E-04 0.280E-01 12.85 1.0 T + 3 -3.6188455 -0.254212E-05 0.293E-02 12.84 1.7 T + 4 -3.6188457 -0.194275E-06 0.849E-03 12.84 5.9 T + 5 -3.6188457 -0.117741E-08 0.249E-04 12.84 201.2 T + 6 -3.6188457 -0.539604E-10 0.113E-04 12.84 443.1 T + 7 -3.6188457 -0.248690E-13 0.102E-06 12.84 49066.4 T + + *** convergence criteria satisfied after 7 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.5724297 -15.5766 + 2 2.0000 -0.4734967 -12.8845 + 3 2.0000 -0.4726451 -12.8613 + 4 1.0000 -0.3374188 -9.1816 (HOMO) + 5 0.1346060 3.6628 (LUMO) + 6 0.2723353 7.4106 + 7 0.2787195 7.5843 + ------------------------------------------------------------- + HL-Gap 0.4720248 Eh 12.8444 eV + Fermi-level -0.2532192 Eh -6.8904 eV + + SCC (total) 0 d, 0 h, 0 min, 0.003 sec + SCC setup ... 0 min, 0.000 sec ( 2.328%) + Dispersion ... 0 min, 0.000 sec ( 0.484%) + classical contributions ... 0 min, 0.000 sec ( 0.297%) + integral evaluation ... 0 min, 0.000 sec ( 2.617%) + iterations ... 0 min, 0.003 sec ( 87.978%) + molecular gradient ... 0 min, 0.000 sec ( 4.000%) + printout ... 0 min, 0.000 sec ( 1.930%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -3.561608814023 Eh :: + :: gradient norm 0.012626116866 Eh/a0 :: + :: HOMO-LUMO gap 12.844448876917 eV :: + ::.................................................:: + :: SCC energy -3.618845696929 Eh :: + :: -> isotropic ES 0.001539424235 Eh :: + :: -> anisotropic ES 0.001490192214 Eh :: + :: -> anisotropic XC 0.005761755617 Eh :: + :: -> dispersion -0.000467266356 Eh :: + :: repulsion energy 0.057236882906 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge 0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + +Property printout bound to 'properties.out' + + ------------------------------------------------- + | TOTAL ENERGY -3.561608814023 Eh | + | GRADIENT NORM 0.012626116866 Eh/α | + | HOMO-LUMO GAP 12.844448876917 eV | + ------------------------------------------------- + +------------------------------------------------------------------------ + * finished run on 2026/07/25 at 02:31:08.509 +------------------------------------------------------------------------ + total: + * wall-time: 0 d, 0 h, 0 min, 0.009 sec + * cpu-time: 0 d, 0 h, 0 min, 0.007 sec + * ratio c/w: 0.767 speedup + SCF: + * wall-time: 0 d, 0 h, 0 min, 0.003 sec + * cpu-time: 0 d, 0 h, 0 min, 0.002 sec + * ratio c/w: 0.526 speedup + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -3.561608814020 +------------------------- -------------------- + + +------------- +DIPOLE MOMENT +------------- + X Y Z +Total Dipole Moment : 0.00000 0.00100 0.13100 + ----------------------------------------- +Magnitude (a.u.) : 0.13100 +Magnitude (Debye) : 0.33299 + + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000785255 -0.000959826 -0.010503367 + 2 H : 0.001136178 0.001389241 0.003609059 + 3 H : -0.001663816 0.001002686 0.003447135 + 4 H : 0.001312894 -0.001432101 0.003447173 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the Cartesian gradient ... 0.0126261169 +RMS gradient ... 0.0036448460 +MAX gradient ... 0.0105033674 +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 4 +Number of internal coordinates .... 7 +Current Energy .... -3.561608814 Eh +Current gradient norm .... 0.012626117 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.976086964 +Lowest eigenvalues of augmented Hessian: + -0.001495589 0.029545280 0.294067046 0.298479682 0.390903337 +Length of the computed step .... 0.222705977 +The final length of the internal step .... 0.222705977 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0841749471 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0375142639 RMS(Int)= 0.0838010142 + Iter 5: RMS(Cart)= 0.0000001023 RMS(Int)= 0.0000001428 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000784884 +Previously predicted energy change .... -0.002385250 +Actually observed energy change .... -0.003072663 +Ratio of predicted to observed change .... 1.288193561 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0030726632 0.0000050000 NO + RMS gradient 0.0028615986 0.0001000000 NO + MAX gradient 0.0061118770 0.0003000000 NO + RMS step 0.0841749471 0.0020000000 NO + MAX step 0.2058473271 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0061 Max(Angles) 2.84 + Max(Dihed) 0.00 Max(Improp) 11.79 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,C 0) 1.0741 0.002338 -0.0059 1.0682 + 2. B(H 2,C 0) 1.0734 0.002322 -0.0061 1.0674 + 3. B(H 3,C 0) 1.0734 0.002323 -0.0061 1.0674 + 4. A(H 1,C 0,H 3) 117.30 -0.001067 2.84 120.14 + 5. A(H 2,C 0,H 3) 118.23 -0.001199 2.52 120.75 + 6. A(H 1,C 0,H 2) 117.30 -0.001067 2.84 120.14 + 7. I(H 1,H 3,H 2,C 0) -26.66 -0.006112 11.79 -14.87 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.182 %) +Internal coordinates : 0.000 s ( 3.636 %) +B/P matrices and projection : 0.000 s (31.818 %) +Hessian update/contruction : 0.000 s (19.545 %) +Making the step : 0.000 s (10.909 %) +Converting the step to Cartesian: 0.000 s ( 5.455 %) +Storing new data : 0.000 s ( 5.000 %) +Checking convergence : 0.000 s ( 5.909 %) +Final printing : 0.000 s ( 9.091 %) +Total time : 0.000 s + +Time for energy+gradient : 0.013 s +Time for complete geometry iter : 0.013 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.001421 -0.001736 0.126546 + H 0.672496 0.822250 0.216044 + H -1.050434 0.174438 0.214904 + H 0.379357 -0.994950 0.214906 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -0.002684 -0.003280 0.239138 + 1 H 1.0000 0 1.008 1.270833 1.553827 0.408264 + 2 H 1.0000 0 1.008 -1.985032 0.329641 0.406110 + 3 H 1.0000 0 1.008 0.716881 -1.880182 0.406113 + + ----------------------------------------------------------- + | ===================== | + | x T B | + | ===================== | + | S. Grimme | + | Mulliken Center for Theoretical Chemistry | + | University of Bonn | + ----------------------------------------------------------- + + * xtb version 6.7.1 (edcfbbe) compiled by 'albert@albert-system' on 2024-07-22 + + xtb is free software: you can redistribute it and/or modify it under + the terms of the GNU Lesser General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + xtb is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU Lesser General Public License for more details. + + Cite this work as: + * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, + J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, + e01493. DOI: 10.1002/wcms.1493 + + for GFN2-xTB: + * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, + 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 + for GFN1-xTB: + * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, + 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 + for GFN0-xTB: + * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. + DOI: 10.26434/chemrxiv.8326202.v1 + for GFN-FF: + * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. + DOI: 10.1002/anie.202004239 + + for ALPB and GBSA implicit solvation: + * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., + 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 + + for ddCOSMO and CPCM-X implicit solvation: + * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, + 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 + + for DFT-D4: + * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, + 147, 034112. DOI: 10.1063/1.4993215 + * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, + C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. + DOI: 10.1063/1.5090222 + * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. + 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A + + for sTDA-xTB: + * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. + DOI: 10.1063/1.4959605 + + in the mass-spec context: + * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. + DOI: 10.1039/c7sc00601b + * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. + DOI: 10.1021/acsomega.9b02011 + + for metadynamics refer to: + * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 + DOI: 10.1021/acs.jctc.9b00143 + + for SPH calculations refer to: + * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 + DOI: 10.1021/acs.jctc.0c01306 + + for ONIOM refer to: + * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, + Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E + + for DIPRO refer to: + * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, + J. Chem. Phys., 2023, just accepted. + + for PTB refer to: + * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. + DOI: 10.1063/5.0137838 + + with help from (in alphabetical order) + P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher + M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer + A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, + F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, + J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, + J. Stückrath, T. Rose, and J. Unsleber + + * started run on 2026/07/25 at 02:31:08.515 + ID Z sym. atoms + 1 6 C 1 + 2 1 H 2-4 + + ------------------------------------------------- + | Calculation Setup | + ------------------------------------------------- + + program call : /home/tns97255/orca_6_1_1/otool_xtb orca_XTB.xyz --grad -c 0 -u 1 -P 1 --namespace orca --input orca_XTB.input.tmp --acc 0.200000 + calculation namespace : orca + coordinate file : orca_XTB.xyz + omp threads : 1 + + + ------------------------------------------------- + | G F N 2 - x T B | + ------------------------------------------------- + + Reference 10.1021/acs.jctc.8b01176 + * Hamiltonian: + H0-scaling (s, p, d) 1.850000 2.230000 2.230000 + zeta-weighting 0.500000 + * Dispersion: + s8 2.700000 + a1 0.520000 + a2 5.000000 + s9 5.000000 + * Repulsion: + kExp 1.500000 1.000000 + rExp 1.000000 + * Coulomb: + alpha 2.000000 + third order shell-resolved + anisotropic true + a3 3.000000 + a5 4.000000 + cn-shift 1.200000 + cn-exp 4.000000 + max-rad 5.000000 + +q/qsh data taken from xtbrestart +CAMM data taken from xtbrestart + + ................................................... + : SETUP : + :.................................................: + : # basis functions 7 : + : # atomic orbitals 7 : + : # shells 5 : + : # electrons 7 : + : max. iterations 250 : + : Hamiltonian GFN2-xTB : + : restarted? true : + : GBSA solvation false : + : PC potential false : + : electronic temp. 300.0000000 K : + : accuracy 0.2000000 : + : -> integral cutoff 0.3198970E+02 : + : -> integral neglect 0.2000000E-08 : + : -> SCF convergence 0.2000000E-06 Eh : + : -> wf. convergence 0.2000000E-04 e : + : Broyden damping 0.4000000 : + : net charge 0 : + : unpaired electrons 1 : + ................................................... + + iter E dE RMSdq gap omega full diag + 1 -3.6225064 -0.362251E+01 0.254E-01 12.70 0.0 T + 2 -3.6225128 -0.639036E-05 0.146E-01 12.69 1.0 T + 3 -3.6225140 -0.120458E-05 0.191E-02 12.69 2.6 T + 4 -3.6225141 -0.950646E-07 0.531E-03 12.69 9.4 T + 5 -3.6225141 -0.453112E-09 0.120E-04 12.69 417.0 T + 6 -3.6225141 -0.104681E-10 0.558E-05 12.69 896.0 T + + *** convergence criteria satisfied after 6 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.5714360 -15.5496 + 2 2.0000 -0.4737803 -12.8922 + 3 2.0000 -0.4730970 -12.8736 + 4 1.0000 -0.3333908 -9.0720 (HOMO) + 5 0.1330564 3.6207 (LUMO) + 6 0.2922249 7.9518 + 7 0.2980018 8.1090 + ------------------------------------------------------------- + HL-Gap 0.4664472 Eh 12.6927 eV + Fermi-level -0.2517055 Eh -6.8493 eV + + SCC (total) 0 d, 0 h, 0 min, 0.003 sec + SCC setup ... 0 min, 0.000 sec ( 2.964%) + Dispersion ... 0 min, 0.000 sec ( 0.520%) + classical contributions ... 0 min, 0.000 sec ( 0.326%) + integral evaluation ... 0 min, 0.000 sec ( 2.607%) + iterations ... 0 min, 0.003 sec ( 87.470%) + molecular gradient ... 0 min, 0.000 sec ( 4.104%) + printout ... 0 min, 0.000 sec ( 1.660%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -3.562634207884 Eh :: + :: gradient norm 0.004992097282 Eh/a0 :: + :: HOMO-LUMO gap 12.692674833383 eV :: + ::.................................................:: + :: SCC energy -3.622514083935 Eh :: + :: -> isotropic ES 0.001667396756 Eh :: + :: -> anisotropic ES 0.001349752406 Eh :: + :: -> anisotropic XC 0.005829690272 Eh :: + :: -> dispersion -0.000465715271 Eh :: + :: repulsion energy 0.059879876050 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge -0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + +Property printout bound to 'properties.out' + + ------------------------------------------------- + | TOTAL ENERGY -3.562634207884 Eh | + | GRADIENT NORM 0.004992097282 Eh/α | + | HOMO-LUMO GAP 12.692674833383 eV | + ------------------------------------------------- + +------------------------------------------------------------------------ + * finished run on 2026/07/25 at 02:31:08.527 +------------------------------------------------------------------------ + total: + * wall-time: 0 d, 0 h, 0 min, 0.011 sec + * cpu-time: 0 d, 0 h, 0 min, 0.008 sec + * ratio c/w: 0.745 speedup + SCF: + * wall-time: 0 d, 0 h, 0 min, 0.003 sec + * cpu-time: 0 d, 0 h, 0 min, 0.002 sec + * ratio c/w: 0.532 speedup + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -3.562634207880 +------------------------- -------------------- + + +------------- +DIPOLE MOMENT +------------- + X Y Z +Total Dipole Moment : 0.00000 0.00000 0.07200 + ----------------------------------------- +Magnitude (a.u.) : 0.07200 +Magnitude (Debye) : 0.18301 + + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000756540 -0.000924817 -0.004053865 + 2 H : -0.000251377 -0.000307368 0.001409696 + 3 H : 0.000717212 0.000441713 0.001322079 + 4 H : 0.000290705 0.000790471 0.001322090 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000015 -0.0000000012 -0.0000000000 + +Norm of the Cartesian gradient ... 0.0049920973 +RMS gradient ... 0.0014410944 +MAX gradient ... 0.0040538646 +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 4 +Number of internal coordinates .... 7 +Current Energy .... -3.562634208 Eh +Current gradient norm .... 0.004992097 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.987705014 +Lowest eigenvalues of augmented Hessian: + -0.000440806 0.017485456 0.295386614 0.298479682 0.390903376 +Length of the computed step .... 0.158275149 +The final length of the internal step .... 0.158275149 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0598223833 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0264480329 RMS(Int)= 0.0595080996 + Iter 5: RMS(Cart)= 0.0000000109 RMS(Int)= 0.0000000160 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000225924 +Previously predicted energy change .... -0.000784884 +Actually observed energy change .... -0.001025394 +Ratio of predicted to observed change .... 1.306427542 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0010253939 0.0000050000 NO + RMS gradient 0.0011212201 0.0001000000 NO + MAX gradient 0.0027606828 0.0003000000 NO + RMS step 0.0598223833 0.0020000000 NO + MAX step 0.1538585156 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0018 Max(Angles) 1.34 + Max(Dihed) 0.00 Max(Improp) 8.82 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,C 0) 1.0682 -0.000278 -0.0018 1.0664 + 2. B(H 2,C 0) 1.0674 -0.000523 -0.0014 1.0660 + 3. B(H 3,C 0) 1.0674 -0.000522 -0.0014 1.0660 + 4. A(H 1,C 0,H 3) 119.06 -0.000501 1.34 120.40 + 5. A(H 2,C 0,H 3) 119.82 0.000230 0.92 120.74 + 6. A(H 1,C 0,H 2) 119.06 -0.000501 1.34 120.40 + 7. I(H 1,H 3,H 2,C 0) -14.31 -0.002761 8.82 -5.50 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 6.810 %) +Internal coordinates : 0.000 s ( 3.226 %) +B/P matrices and projection : 0.000 s (31.183 %) +Hessian update/contruction : 0.000 s (17.563 %) +Making the step : 0.000 s (15.771 %) +Converting the step to Cartesian: 0.000 s ( 5.376 %) +Storing new data : 0.000 s ( 4.659 %) +Checking convergence : 0.000 s ( 5.018 %) +Final printing : 0.000 s ( 9.677 %) +Total time : 0.000 s + +Time for energy+gradient : 0.016 s +Time for complete geometry iter : 0.017 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.000687 -0.000839 0.168404 + H 0.674130 0.824248 0.202107 + H -1.051838 0.173171 0.200943 + H 0.378394 -0.996577 0.200945 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -0.001299 -0.001586 0.318238 + 1 H 1.0000 0 1.008 1.273921 1.557603 0.381927 + 2 H 1.0000 0 1.008 -1.987685 0.327247 0.379728 + 3 H 1.0000 0 1.008 0.715061 -1.883258 0.379731 + + ----------------------------------------------------------- + | ===================== | + | x T B | + | ===================== | + | S. Grimme | + | Mulliken Center for Theoretical Chemistry | + | University of Bonn | + ----------------------------------------------------------- + + * xtb version 6.7.1 (edcfbbe) compiled by 'albert@albert-system' on 2024-07-22 + + xtb is free software: you can redistribute it and/or modify it under + the terms of the GNU Lesser General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + xtb is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU Lesser General Public License for more details. + + Cite this work as: + * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, + J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, + e01493. DOI: 10.1002/wcms.1493 + + for GFN2-xTB: + * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, + 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 + for GFN1-xTB: + * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, + 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 + for GFN0-xTB: + * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. + DOI: 10.26434/chemrxiv.8326202.v1 + for GFN-FF: + * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. + DOI: 10.1002/anie.202004239 + + for ALPB and GBSA implicit solvation: + * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., + 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 + + for ddCOSMO and CPCM-X implicit solvation: + * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, + 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 + + for DFT-D4: + * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, + 147, 034112. DOI: 10.1063/1.4993215 + * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, + C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. + DOI: 10.1063/1.5090222 + * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. + 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A + + for sTDA-xTB: + * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. + DOI: 10.1063/1.4959605 + + in the mass-spec context: + * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. + DOI: 10.1039/c7sc00601b + * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. + DOI: 10.1021/acsomega.9b02011 + + for metadynamics refer to: + * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 + DOI: 10.1021/acs.jctc.9b00143 + + for SPH calculations refer to: + * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 + DOI: 10.1021/acs.jctc.0c01306 + + for ONIOM refer to: + * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, + Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E + + for DIPRO refer to: + * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, + J. Chem. Phys., 2023, just accepted. + + for PTB refer to: + * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. + DOI: 10.1063/5.0137838 + + with help from (in alphabetical order) + P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher + M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer + A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, + F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, + J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, + J. Stückrath, T. Rose, and J. Unsleber + + * started run on 2026/07/25 at 02:31:08.531 + ID Z sym. atoms + 1 6 C 1 + 2 1 H 2-4 + + ------------------------------------------------- + | Calculation Setup | + ------------------------------------------------- + + program call : /home/tns97255/orca_6_1_1/otool_xtb orca_XTB.xyz --grad -c 0 -u 1 -P 1 --namespace orca --input orca_XTB.input.tmp --acc 0.200000 + calculation namespace : orca + coordinate file : orca_XTB.xyz + omp threads : 1 + + + ------------------------------------------------- + | G F N 2 - x T B | + ------------------------------------------------- + + Reference 10.1021/acs.jctc.8b01176 + * Hamiltonian: + H0-scaling (s, p, d) 1.850000 2.230000 2.230000 + zeta-weighting 0.500000 + * Dispersion: + s8 2.700000 + a1 0.520000 + a2 5.000000 + s9 5.000000 + * Repulsion: + kExp 1.500000 1.000000 + rExp 1.000000 + * Coulomb: + alpha 2.000000 + third order shell-resolved + anisotropic true + a3 3.000000 + a5 4.000000 + cn-shift 1.200000 + cn-exp 4.000000 + max-rad 5.000000 + +q/qsh data taken from xtbrestart +CAMM data taken from xtbrestart + + ................................................... + : SETUP : + :.................................................: + : # basis functions 7 : + : # atomic orbitals 7 : + : # shells 5 : + : # electrons 7 : + : max. iterations 250 : + : Hamiltonian GFN2-xTB : + : restarted? true : + : GBSA solvation false : + : PC potential false : + : electronic temp. 300.0000000 K : + : accuracy 0.2000000 : + : -> integral cutoff 0.3198970E+02 : + : -> integral neglect 0.2000000E-08 : + : -> SCF convergence 0.2000000E-06 Eh : + : -> wf. convergence 0.2000000E-04 e : + : Broyden damping 0.4000000 : + : net charge 0 : + : unpaired electrons 1 : + ................................................... + + iter E dE RMSdq gap omega full diag + 1 -3.6234961 -0.362350E+01 0.144E-01 12.62 0.0 T + 2 -3.6234976 -0.152384E-05 0.846E-02 12.61 1.0 T + 3 -3.6234982 -0.562654E-06 0.835E-03 12.61 6.0 T + 4 -3.6234982 -0.137408E-07 0.335E-03 12.61 14.9 T + 5 -3.6234982 -0.255615E-09 0.686E-05 12.61 728.8 T + 6 -3.6234982 -0.642153E-12 0.387E-05 12.61 1291.2 T + + *** convergence criteria satisfied after 6 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.5709980 -15.5376 + 2 2.0000 -0.4736687 -12.8892 + 3 2.0000 -0.4733427 -12.8803 + 4 1.0000 -0.3319566 -9.0330 (HOMO) + 5 0.1316030 3.5811 (LUMO) + 6 0.2996218 8.1531 + 7 0.3024972 8.2314 + ------------------------------------------------------------- + HL-Gap 0.4635596 Eh 12.6141 eV + Fermi-level -0.2514132 Eh -6.8413 eV + + SCC (total) 0 d, 0 h, 0 min, 0.003 sec + SCC setup ... 0 min, 0.000 sec ( 2.448%) + Dispersion ... 0 min, 0.000 sec ( 0.491%) + classical contributions ... 0 min, 0.000 sec ( 0.283%) + integral evaluation ... 0 min, 0.000 sec ( 2.547%) + iterations ... 0 min, 0.003 sec ( 87.296%) + molecular gradient ... 0 min, 0.000 sec ( 4.679%) + printout ... 0 min, 0.000 sec ( 1.848%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -3.562921644629 Eh :: + :: gradient norm 0.002491811673 Eh/a0 :: + :: HOMO-LUMO gap 12.614098653170 eV :: + ::.................................................:: + :: SCC energy -3.623498163149 Eh :: + :: -> isotropic ES 0.001710511934 Eh :: + :: -> anisotropic ES 0.001308763939 Eh :: + :: -> anisotropic XC 0.005865654732 Eh :: + :: -> dispersion -0.000465194653 Eh :: + :: repulsion energy 0.060576518521 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge -0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + +Property printout bound to 'properties.out' + + ------------------------------------------------- + | TOTAL ENERGY -3.562921644629 Eh | + | GRADIENT NORM 0.002491811673 Eh/α | + | HOMO-LUMO GAP 12.614098653170 eV | + ------------------------------------------------- + +------------------------------------------------------------------------ + * finished run on 2026/07/25 at 02:31:08.539 +------------------------------------------------------------------------ + total: + * wall-time: 0 d, 0 h, 0 min, 0.008 sec + * cpu-time: 0 d, 0 h, 0 min, 0.006 sec + * ratio c/w: 0.767 speedup + SCF: + * wall-time: 0 d, 0 h, 0 min, 0.003 sec + * cpu-time: 0 d, 0 h, 0 min, 0.002 sec + * ratio c/w: 0.525 speedup + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -3.562921644630 +------------------------- -------------------- + + +------------- +DIPOLE MOMENT +------------- + X Y Z +Total Dipole Moment : 0.00000 0.00000 0.02700 + ----------------------------------------- +Magnitude (a.u.) : 0.02700 +Magnitude (Debye) : 0.06863 + + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000388887 -0.000475471 -0.001328617 + 2 H : -0.000596418 -0.000729275 0.000453501 + 3 H : 0.001135480 0.000076593 0.000437559 + 4 H : -0.000150176 0.001128153 0.000437558 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000000007 -0.0000000006 -0.0000000000 + +Norm of the Cartesian gradient ... 0.0024918117 +RMS gradient ... 0.0007193241 +MAX gradient ... 0.0013286170 +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 4 +Number of internal coordinates .... 7 +Current Energy .... -3.562921645 Eh +Current gradient norm .... 0.002491812 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.996921840 +Lowest eigenvalues of augmented Hessian: + -0.000080892 0.011869122 0.287484836 0.298479682 0.390760214 +Length of the computed step .... 0.078643895 +The final length of the internal step .... 0.078643895 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0297245983 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0132097600 RMS(Int)= 0.0296184184 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000040696 +Previously predicted energy change .... -0.000225924 +Actually observed energy change .... -0.000287437 +Ratio of predicted to observed change .... 1.272270201 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002874367 0.0000050000 NO + RMS gradient 0.0007851740 0.0001000000 NO + MAX gradient 0.0010938896 0.0003000000 NO + RMS step 0.0297245983 0.0020000000 NO + MAX step 0.0780131196 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0009 Max(Angles) 0.38 + Max(Dihed) 0.00 Max(Improp) 4.47 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,C 0) 1.0664 -0.000927 0.0005 1.0669 + 2. B(H 2,C 0) 1.0660 -0.001094 0.0009 1.0668 + 3. B(H 3,C 0) 1.0660 -0.001094 0.0009 1.0668 + 4. A(H 1,C 0,H 3) 119.78 -0.000192 0.38 120.17 + 5. A(H 2,C 0,H 3) 120.15 0.000284 0.10 120.25 + 6. A(H 1,C 0,H 2) 119.78 -0.000192 0.38 120.17 + 7. I(H 1,H 3,H 2,C 0) -5.32 -0.000953 4.47 -0.85 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 7.197 %) +Internal coordinates : 0.000 s ( 3.409 %) +B/P matrices and projection : 0.000 s (32.576 %) +Hessian update/contruction : 0.000 s (17.045 %) +Making the step : 0.000 s (15.530 %) +Converting the step to Cartesian: 0.000 s ( 4.167 %) +Storing new data : 0.000 s ( 4.924 %) +Checking convergence : 0.000 s ( 5.303 %) +Final printing : 0.000 s ( 9.470 %) +Total time : 0.000 s + +Time for energy+gradient : 0.012 s +Time for complete geometry iter : 0.013 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.000156 -0.000190 0.189245 + H 0.675310 0.825690 0.195163 + H -1.052923 0.172313 0.193995 + H 0.377768 -0.997811 0.193996 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -0.000295 -0.000359 0.357622 + 1 H 1.0000 0 1.008 1.276150 1.560329 0.368805 + 2 H 1.0000 0 1.008 -1.989736 0.325625 0.366597 + 3 H 1.0000 0 1.008 0.713878 -1.885589 0.366600 + + ----------------------------------------------------------- + | ===================== | + | x T B | + | ===================== | + | S. Grimme | + | Mulliken Center for Theoretical Chemistry | + | University of Bonn | + ----------------------------------------------------------- + + * xtb version 6.7.1 (edcfbbe) compiled by 'albert@albert-system' on 2024-07-22 + + xtb is free software: you can redistribute it and/or modify it under + the terms of the GNU Lesser General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + xtb is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU Lesser General Public License for more details. + + Cite this work as: + * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, + J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, + e01493. DOI: 10.1002/wcms.1493 + + for GFN2-xTB: + * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, + 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 + for GFN1-xTB: + * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, + 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 + for GFN0-xTB: + * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. + DOI: 10.26434/chemrxiv.8326202.v1 + for GFN-FF: + * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. + DOI: 10.1002/anie.202004239 + + for ALPB and GBSA implicit solvation: + * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., + 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 + + for ddCOSMO and CPCM-X implicit solvation: + * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, + 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 + + for DFT-D4: + * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, + 147, 034112. DOI: 10.1063/1.4993215 + * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, + C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. + DOI: 10.1063/1.5090222 + * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. + 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A + + for sTDA-xTB: + * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. + DOI: 10.1063/1.4959605 + + in the mass-spec context: + * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. + DOI: 10.1039/c7sc00601b + * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. + DOI: 10.1021/acsomega.9b02011 + + for metadynamics refer to: + * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 + DOI: 10.1021/acs.jctc.9b00143 + + for SPH calculations refer to: + * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 + DOI: 10.1021/acs.jctc.0c01306 + + for ONIOM refer to: + * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, + Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E + + for DIPRO refer to: + * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, + J. Chem. Phys., 2023, just accepted. + + for PTB refer to: + * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. + DOI: 10.1063/5.0137838 + + with help from (in alphabetical order) + P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher + M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer + A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, + F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, + J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, + J. Stückrath, T. Rose, and J. Unsleber + + * started run on 2026/07/25 at 02:31:08.544 + ID Z sym. atoms + 1 6 C 1 + 2 1 H 2-4 + + ------------------------------------------------- + | Calculation Setup | + ------------------------------------------------- + + program call : /home/tns97255/orca_6_1_1/otool_xtb orca_XTB.xyz --grad -c 0 -u 1 -P 1 --namespace orca --input orca_XTB.input.tmp --acc 0.200000 + calculation namespace : orca + coordinate file : orca_XTB.xyz + omp threads : 1 + + + ------------------------------------------------- + | G F N 2 - x T B | + ------------------------------------------------- + + Reference 10.1021/acs.jctc.8b01176 + * Hamiltonian: + H0-scaling (s, p, d) 1.850000 2.230000 2.230000 + zeta-weighting 0.500000 + * Dispersion: + s8 2.700000 + a1 0.520000 + a2 5.000000 + s9 5.000000 + * Repulsion: + kExp 1.500000 1.000000 + rExp 1.000000 + * Coulomb: + alpha 2.000000 + third order shell-resolved + anisotropic true + a3 3.000000 + a5 4.000000 + cn-shift 1.200000 + cn-exp 4.000000 + max-rad 5.000000 + +q/qsh data taken from xtbrestart +CAMM data taken from xtbrestart + + ................................................... + : SETUP : + :.................................................: + : # basis functions 7 : + : # atomic orbitals 7 : + : # shells 5 : + : # electrons 7 : + : max. iterations 250 : + : Hamiltonian GFN2-xTB : + : restarted? true : + : GBSA solvation false : + : PC potential false : + : electronic temp. 300.0000000 K : + : accuracy 0.2000000 : + : -> integral cutoff 0.3198970E+02 : + : -> integral neglect 0.2000000E-08 : + : -> SCF convergence 0.2000000E-06 Eh : + : -> wf. convergence 0.2000000E-04 e : + : Broyden damping 0.4000000 : + : net charge 0 : + : unpaired electrons 1 : + ................................................... + + iter E dE RMSdq gap omega full diag + 1 -3.6231993 -0.362320E+01 0.672E-02 12.56 0.0 T + 2 -3.6231996 -0.259930E-06 0.399E-02 12.56 1.3 T + 3 -3.6231997 -0.138707E-06 0.350E-03 12.56 14.3 T + 4 -3.6231997 -0.902278E-10 0.817E-05 12.56 611.9 T + 5 -3.6231997 -0.407674E-12 0.401E-05 12.56 1246.1 T + + *** convergence criteria satisfied after 5 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.5707713 -15.5315 + 2 2.0000 -0.4734698 -12.8838 + 3 2.0000 -0.4733971 -12.8818 + 4 1.0000 -0.3316981 -9.0260 (HOMO) + 5 0.1297277 3.5301 (LUMO) + 6 0.2998486 8.1593 + 7 0.3005088 8.1773 + ------------------------------------------------------------- + HL-Gap 0.4614258 Eh 12.5560 eV + Fermi-level -0.2517664 Eh -6.8509 eV + + SCC (total) 0 d, 0 h, 0 min, 0.003 sec + SCC setup ... 0 min, 0.000 sec ( 2.570%) + Dispersion ... 0 min, 0.000 sec ( 0.431%) + classical contributions ... 0 min, 0.000 sec ( 0.277%) + integral evaluation ... 0 min, 0.000 sec ( 2.205%) + iterations ... 0 min, 0.003 sec ( 88.390%) + molecular gradient ... 0 min, 0.000 sec ( 4.009%) + printout ... 0 min, 0.000 sec ( 1.752%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -3.562968566434 Eh :: + :: gradient norm 0.000787728894 Eh/a0 :: + :: HOMO-LUMO gap 12.556035614844 eV :: + ::.................................................:: + :: SCC energy -3.623199712513 Eh :: + :: -> isotropic ES 0.001712547230 Eh :: + :: -> anisotropic ES 0.001313473998 Eh :: + :: -> anisotropic XC 0.005893947249 Eh :: + :: -> dispersion -0.000465173578 Eh :: + :: repulsion energy 0.060231146079 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge -0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + +Property printout bound to 'properties.out' + + ------------------------------------------------- + | TOTAL ENERGY -3.562968566434 Eh | + | GRADIENT NORM 0.000787728894 Eh/α | + | HOMO-LUMO GAP 12.556035614844 eV | + ------------------------------------------------- + +------------------------------------------------------------------------ + * finished run on 2026/07/25 at 02:31:08.553 +------------------------------------------------------------------------ + total: + * wall-time: 0 d, 0 h, 0 min, 0.009 sec + * cpu-time: 0 d, 0 h, 0 min, 0.007 sec + * ratio c/w: 0.755 speedup + SCF: + * wall-time: 0 d, 0 h, 0 min, 0.003 sec + * cpu-time: 0 d, 0 h, 0 min, 0.002 sec + * ratio c/w: 0.505 speedup + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -3.562968566430 +------------------------- -------------------- + + +------------- +DIPOLE MOMENT +------------- + X Y Z +Total Dipole Moment : 0.00000 0.00000 0.00400 + ----------------------------------------- +Magnitude (a.u.) : 0.00400 +Magnitude (Debye) : 0.01017 + + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000094282 -0.000115258 -0.000210653 + 2 H : -0.000245134 -0.000299760 0.000070334 + 3 H : 0.000440904 -0.000014318 0.000070160 + 4 H : -0.000101488 0.000429336 0.000070159 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000000002 -0.0000000002 -0.0000000000 + +Norm of the Cartesian gradient ... 0.0007877289 +RMS gradient ... 0.0002273977 +MAX gradient ... 0.0004409042 +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 4 +Number of internal coordinates .... 7 +Current Energy .... -3.562968566 Eh +Current gradient norm .... 0.000787729 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999896785 +Lowest eigenvalues of augmented Hessian: + -0.000003368 0.010447749 0.271704126 0.298479682 0.390066241 +Length of the computed step .... 0.014368780 +The final length of the internal step .... 0.014368780 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0054308885 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0024513616 RMS(Int)= 0.0054269231 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001685 +Previously predicted energy change .... -0.000040696 +Actually observed energy change .... -0.000046922 +Ratio of predicted to observed change .... 1.152981689 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000469218 0.0000050000 NO + RMS gradient 0.0002832550 0.0001000000 NO + MAX gradient 0.0004371283 0.0003000000 NO + RMS step 0.0054308885 0.0020000000 NO + MAX step 0.0142363579 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0005 Max(Angles) 0.03 + Max(Dihed) 0.00 Max(Improp) 0.82 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,C 0) 1.0669 -0.000387 0.0004 1.0674 + 2. B(H 2,C 0) 1.0668 -0.000437 0.0005 1.0674 + 3. B(H 3,C 0) 1.0668 -0.000437 0.0005 1.0674 + 4. A(H 1,C 0,H 3) 119.97 -0.000039 0.03 120.01 + 5. A(H 2,C 0,H 3) 120.05 0.000075 -0.03 120.02 + 6. A(H 1,C 0,H 2) 119.97 -0.000039 0.03 120.01 + 7. I(H 1,H 3,H 2,C 0) -0.83 -0.000145 0.82 -0.01 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 8.085 %) +Internal coordinates : 0.000 s ( 3.830 %) +B/P matrices and projection : 0.000 s (34.894 %) +Hessian update/contruction : 0.000 s (18.298 %) +Making the step : 0.000 s (11.489 %) +Converting the step to Cartesian: 0.000 s ( 4.255 %) +Storing new data : 0.000 s ( 4.255 %) +Checking convergence : 0.000 s ( 5.957 %) +Final printing : 0.000 s ( 8.936 %) +Total time : 0.000 s + +Time for energy+gradient : 0.013 s +Time for complete geometry iter : 0.013 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.000028 -0.000033 0.193041 + H 0.675723 0.826196 0.193899 + H -1.053403 0.172154 0.192729 + H 0.377707 -0.998313 0.192731 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -0.000053 -0.000063 0.364795 + 1 H 1.0000 0 1.008 1.276931 1.561284 0.366416 + 2 H 1.0000 0 1.008 -1.990644 0.325324 0.364205 + 3 H 1.0000 0 1.008 0.713763 -1.886539 0.364208 + + ----------------------------------------------------------- + | ===================== | + | x T B | + | ===================== | + | S. Grimme | + | Mulliken Center for Theoretical Chemistry | + | University of Bonn | + ----------------------------------------------------------- + + * xtb version 6.7.1 (edcfbbe) compiled by 'albert@albert-system' on 2024-07-22 + + xtb is free software: you can redistribute it and/or modify it under + the terms of the GNU Lesser General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + xtb is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU Lesser General Public License for more details. + + Cite this work as: + * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, + J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, + e01493. DOI: 10.1002/wcms.1493 + + for GFN2-xTB: + * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, + 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 + for GFN1-xTB: + * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, + 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 + for GFN0-xTB: + * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. + DOI: 10.26434/chemrxiv.8326202.v1 + for GFN-FF: + * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. + DOI: 10.1002/anie.202004239 + + for ALPB and GBSA implicit solvation: + * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., + 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 + + for ddCOSMO and CPCM-X implicit solvation: + * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, + 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 + + for DFT-D4: + * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, + 147, 034112. DOI: 10.1063/1.4993215 + * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, + C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. + DOI: 10.1063/1.5090222 + * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. + 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A + + for sTDA-xTB: + * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. + DOI: 10.1063/1.4959605 + + in the mass-spec context: + * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. + DOI: 10.1039/c7sc00601b + * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. + DOI: 10.1021/acsomega.9b02011 + + for metadynamics refer to: + * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 + DOI: 10.1021/acs.jctc.9b00143 + + for SPH calculations refer to: + * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 + DOI: 10.1021/acs.jctc.0c01306 + + for ONIOM refer to: + * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, + Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E + + for DIPRO refer to: + * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, + J. Chem. Phys., 2023, just accepted. + + for PTB refer to: + * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. + DOI: 10.1063/5.0137838 + + with help from (in alphabetical order) + P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher + M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer + A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, + F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, + J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, + J. Stückrath, T. Rose, and J. Unsleber + + * started run on 2026/07/25 at 02:31:08.557 + ID Z sym. atoms + 1 6 C 1 + 2 1 H 2-4 + + ------------------------------------------------- + | Calculation Setup | + ------------------------------------------------- + + program call : /home/tns97255/orca_6_1_1/otool_xtb orca_XTB.xyz --grad -c 0 -u 1 -P 1 --namespace orca --input orca_XTB.input.tmp --acc 0.200000 + calculation namespace : orca + coordinate file : orca_XTB.xyz + omp threads : 1 + + + ------------------------------------------------- + | G F N 2 - x T B | + ------------------------------------------------- + + Reference 10.1021/acs.jctc.8b01176 + * Hamiltonian: + H0-scaling (s, p, d) 1.850000 2.230000 2.230000 + zeta-weighting 0.500000 + * Dispersion: + s8 2.700000 + a1 0.520000 + a2 5.000000 + s9 5.000000 + * Repulsion: + kExp 1.500000 1.000000 + rExp 1.000000 + * Coulomb: + alpha 2.000000 + third order shell-resolved + anisotropic true + a3 3.000000 + a5 4.000000 + cn-shift 1.200000 + cn-exp 4.000000 + max-rad 5.000000 + +q/qsh data taken from xtbrestart +CAMM data taken from xtbrestart + + ................................................... + : SETUP : + :.................................................: + : # basis functions 7 : + : # atomic orbitals 7 : + : # shells 5 : + : # electrons 7 : + : max. iterations 250 : + : Hamiltonian GFN2-xTB : + : restarted? true : + : GBSA solvation false : + : PC potential false : + : electronic temp. 300.0000000 K : + : accuracy 0.2000000 : + : -> integral cutoff 0.3198970E+02 : + : -> integral neglect 0.2000000E-08 : + : -> SCF convergence 0.2000000E-06 Eh : + : -> wf. convergence 0.2000000E-04 e : + : Broyden damping 0.4000000 : + : net charge 0 : + : unpaired electrons 1 : + ................................................... + + iter E dE RMSdq gap omega full diag + 1 -3.6229701 -0.362297E+01 0.131E-02 12.53 0.0 T + 2 -3.6229702 -0.124015E-07 0.774E-03 12.53 6.5 T + 3 -3.6229702 -0.499304E-08 0.734E-04 12.53 68.1 T + 4 -3.6229702 -0.974225E-10 0.335E-04 12.53 149.4 T + 5 -3.6229702 -0.207523E-11 0.741E-06 12.53 6746.2 T + 6 -3.6229702 0.133227E-14 0.175E-06 12.53 28554.5 T + + *** convergence criteria satisfied after 6 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.5706885 -15.5292 + 2 2.0000 -0.4733977 -12.8818 + 3 2.0000 -0.4733849 -12.8815 + 4 1.0000 -0.3316759 -9.0254 (HOMO) + 5 0.1288738 3.5068 (LUMO) + 6 0.2992069 8.1418 + 7 0.2993228 8.1450 + ------------------------------------------------------------- + HL-Gap 0.4605497 Eh 12.5322 eV + Fermi-level -0.2519657 Eh -6.8563 eV + + SCC (total) 0 d, 0 h, 0 min, 0.003 sec + SCC setup ... 0 min, 0.000 sec ( 2.913%) + Dispersion ... 0 min, 0.000 sec ( 0.487%) + classical contributions ... 0 min, 0.000 sec ( 0.317%) + integral evaluation ... 0 min, 0.000 sec ( 2.658%) + iterations ... 0 min, 0.003 sec ( 87.623%) + molecular gradient ... 0 min, 0.000 sec ( 3.925%) + printout ... 0 min, 0.000 sec ( 1.684%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -3.562970352688 Eh :: + :: gradient norm 0.000102722774 Eh/a0 :: + :: HOMO-LUMO gap 12.532195441081 eV :: + ::.................................................:: + :: SCC energy -3.622970159053 Eh :: + :: -> isotropic ES 0.001710224819 Eh :: + :: -> anisotropic ES 0.001319022369 Eh :: + :: -> anisotropic XC 0.005905782795 Eh :: + :: -> dispersion -0.000465203325 Eh :: + :: repulsion energy 0.059999806365 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge 0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + +Property printout bound to 'properties.out' + + ------------------------------------------------- + | TOTAL ENERGY -3.562970352688 Eh | + | GRADIENT NORM 0.000102722774 Eh/α | + | HOMO-LUMO GAP 12.532195441081 eV | + ------------------------------------------------- + +------------------------------------------------------------------------ + * finished run on 2026/07/25 at 02:31:08.566 +------------------------------------------------------------------------ + total: + * wall-time: 0 d, 0 h, 0 min, 0.009 sec + * cpu-time: 0 d, 0 h, 0 min, 0.007 sec + * ratio c/w: 0.782 speedup + SCF: + * wall-time: 0 d, 0 h, 0 min, 0.003 sec + * cpu-time: 0 d, 0 h, 0 min, 0.002 sec + * ratio c/w: 0.533 speedup + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -3.562970352690 +------------------------- -------------------- + + +------------- +DIPOLE MOMENT +------------- + X Y Z +Total Dipole Moment : 0.00000 0.00000 0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000016514 -0.000020157 -0.000003281 + 2 H : -0.000032199 -0.000039394 0.000001051 + 3 H : 0.000060287 0.000000379 0.000001115 + 4 H : -0.000011574 0.000059172 0.000001115 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the Cartesian gradient ... 0.0001027228 +RMS gradient ... 0.0000296535 +MAX gradient ... 0.0000602866 +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 4 +Number of internal coordinates .... 7 +Current Energy .... -3.562970353 Eh +Current gradient norm .... 0.000102723 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999999907 +Lowest eigenvalues of augmented Hessian: + -0.000000026 0.010600106 0.262396308 0.298479682 0.387651868 +Length of the computed step .... 0.000431472 +The final length of the internal step .... 0.000431472 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0001630811 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0000932643 RMS(Int)= 0.0001624894 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000013 +Previously predicted energy change .... -0.000001685 +Actually observed energy change .... -0.000001786 +Ratio of predicted to observed change .... 1.060402529 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000017863 0.0000050000 YES + RMS gradient 0.0000376757 0.0001000000 YES + MAX gradient 0.0000594391 0.0003000000 YES + RMS step 0.0001630811 0.0020000000 YES + MAX step 0.0003423946 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.01 + Max(Dihed) 0.00 Max(Improp) 0.02 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(H 1,C 0) 1.0674 -0.000051 0.0001 1.0674 + 2. B(H 2,C 0) 1.0674 -0.000059 0.0001 1.0674 + 3. B(H 3,C 0) 1.0674 -0.000059 0.0001 1.0674 + 4. A(H 1,C 0,H 3) 120.00 -0.000007 0.00 120.00 + 5. A(H 2,C 0,H 3) 120.01 0.000014 -0.01 120.00 + 6. A(H 1,C 0,H 2) 120.00 -0.000007 0.00 120.00 + 7. I(H 1,H 3,H 2,C 0) -0.01 -0.000002 0.02 0.01 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 9.053 %) +Internal coordinates : 0.000 s ( 3.704 %) +B/P matrices and projection : 0.000 s (34.156 %) +Hessian update/contruction : 0.000 s (18.107 %) +Making the step : 0.000 s (11.111 %) +Converting the step to Cartesian: 0.000 s ( 4.527 %) +Storing new data : 0.000 s ( 4.938 %) +Checking convergence : 0.000 s ( 5.350 %) +Final printing : 0.000 s ( 9.053 %) +Total time : 0.000 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 7 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.000015 -0.000018 0.193133 + H 0.675777 0.826262 0.193868 + H -1.053475 0.172144 0.192699 + H 0.377712 -0.998385 0.192700 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -0.000029 -0.000033 0.364968 + 1 H 1.0000 0 1.008 1.277033 1.561409 0.366358 + 2 H 1.0000 0 1.008 -1.990778 0.325305 0.364147 + 3 H 1.0000 0 1.008 0.713772 -1.886675 0.364151 + + ----------------------------------------------------------- + | ===================== | + | x T B | + | ===================== | + | S. Grimme | + | Mulliken Center for Theoretical Chemistry | + | University of Bonn | + ----------------------------------------------------------- + + * xtb version 6.7.1 (edcfbbe) compiled by 'albert@albert-system' on 2024-07-22 + + xtb is free software: you can redistribute it and/or modify it under + the terms of the GNU Lesser General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + xtb is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU Lesser General Public License for more details. + + Cite this work as: + * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, + J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, + e01493. DOI: 10.1002/wcms.1493 + + for GFN2-xTB: + * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, + 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 + for GFN1-xTB: + * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, + 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 + for GFN0-xTB: + * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. + DOI: 10.26434/chemrxiv.8326202.v1 + for GFN-FF: + * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. + DOI: 10.1002/anie.202004239 + + for ALPB and GBSA implicit solvation: + * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., + 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 + + for ddCOSMO and CPCM-X implicit solvation: + * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, + 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 + + for DFT-D4: + * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, + 147, 034112. DOI: 10.1063/1.4993215 + * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, + C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. + DOI: 10.1063/1.5090222 + * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. + 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A + + for sTDA-xTB: + * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. + DOI: 10.1063/1.4959605 + + in the mass-spec context: + * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. + DOI: 10.1039/c7sc00601b + * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. + DOI: 10.1021/acsomega.9b02011 + + for metadynamics refer to: + * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 + DOI: 10.1021/acs.jctc.9b00143 + + for SPH calculations refer to: + * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 + DOI: 10.1021/acs.jctc.0c01306 + + for ONIOM refer to: + * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, + Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E + + for DIPRO refer to: + * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, + J. Chem. Phys., 2023, just accepted. + + for PTB refer to: + * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. + DOI: 10.1063/5.0137838 + + with help from (in alphabetical order) + P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher + M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer + A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, + F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, + J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, + J. Stückrath, T. Rose, and J. Unsleber + + * started run on 2026/07/25 at 02:31:08.571 + ID Z sym. atoms + 1 6 C 1 + 2 1 H 2-4 + + ------------------------------------------------- + | Calculation Setup | + ------------------------------------------------- + + program call : /home/tns97255/orca_6_1_1/otool_xtb orca_XTB.xyz --grad -c 0 -u 1 -P 1 --namespace orca --input orca_XTB.input.tmp --acc 0.200000 + calculation namespace : orca + coordinate file : orca_XTB.xyz + omp threads : 1 + + + ------------------------------------------------- + | G F N 2 - x T B | + ------------------------------------------------- + + Reference 10.1021/acs.jctc.8b01176 + * Hamiltonian: + H0-scaling (s, p, d) 1.850000 2.230000 2.230000 + zeta-weighting 0.500000 + * Dispersion: + s8 2.700000 + a1 0.520000 + a2 5.000000 + s9 5.000000 + * Repulsion: + kExp 1.500000 1.000000 + rExp 1.000000 + * Coulomb: + alpha 2.000000 + third order shell-resolved + anisotropic true + a3 3.000000 + a5 4.000000 + cn-shift 1.200000 + cn-exp 4.000000 + max-rad 5.000000 + +q/qsh data taken from xtbrestart +CAMM data taken from xtbrestart + + ................................................... + : SETUP : + :.................................................: + : # basis functions 7 : + : # atomic orbitals 7 : + : # shells 5 : + : # electrons 7 : + : max. iterations 250 : + : Hamiltonian GFN2-xTB : + : restarted? true : + : GBSA solvation false : + : PC potential false : + : electronic temp. 300.0000000 K : + : accuracy 0.2000000 : + : -> integral cutoff 0.3198970E+02 : + : -> integral neglect 0.2000000E-08 : + : -> SCF convergence 0.2000000E-06 Eh : + : -> wf. convergence 0.2000000E-04 e : + : Broyden damping 0.4000000 : + : net charge 0 : + : unpaired electrons 1 : + ................................................... + + iter E dE RMSdq gap omega full diag + 1 -3.6229361 -0.362294E+01 0.819E-04 12.53 0.0 T + 2 -3.6229361 -0.956475E-10 0.480E-04 12.53 104.2 T + 3 -3.6229361 -0.131557E-10 0.689E-05 12.53 725.8 T + 4 -3.6229361 -0.178657E-11 0.258E-05 12.53 1940.8 T + + *** convergence criteria satisfied after 4 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.5706765 -15.5289 + 2 2.0000 -0.4733886 -12.8816 + 3 2.0000 -0.4733815 -12.8814 + 4 1.0000 -0.3316735 -9.0253 (HOMO) + 5 0.1287502 3.5035 (LUMO) + 6 0.2990980 8.1389 + 7 0.2991585 8.1405 + ------------------------------------------------------------- + HL-Gap 0.4604237 Eh 12.5288 eV + Fermi-level -0.2519946 Eh -6.8571 eV + + SCC (total) 0 d, 0 h, 0 min, 0.003 sec + SCC setup ... 0 min, 0.000 sec ( 4.360%) + Dispersion ... 0 min, 0.000 sec ( 0.505%) + classical contributions ... 0 min, 0.000 sec ( 0.270%) + integral evaluation ... 0 min, 0.000 sec ( 2.233%) + iterations ... 0 min, 0.003 sec ( 87.111%) + molecular gradient ... 0 min, 0.000 sec ( 3.635%) + printout ... 0 min, 0.000 sec ( 1.608%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -3.562970366734 Eh :: + :: gradient norm 0.000015935224 Eh/a0 :: + :: HOMO-LUMO gap 12.528767828420 eV :: + ::.................................................:: + :: SCC energy -3.622936096998 Eh :: + :: -> isotropic ES 0.001709862339 Eh :: + :: -> anisotropic ES 0.001319855030 Eh :: + :: -> anisotropic XC 0.005907490827 Eh :: + :: -> dispersion -0.000465207947 Eh :: + :: repulsion energy 0.059965730264 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge 0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + +Property printout bound to 'properties.out' + + ------------------------------------------------- + | TOTAL ENERGY -3.562970366734 Eh | + | GRADIENT NORM 0.000015935224 Eh/α | + | HOMO-LUMO GAP 12.528767828420 eV | + ------------------------------------------------- + +------------------------------------------------------------------------ + * finished run on 2026/07/25 at 02:31:08.581 +------------------------------------------------------------------------ + total: + * wall-time: 0 d, 0 h, 0 min, 0.009 sec + * cpu-time: 0 d, 0 h, 0 min, 0.007 sec + * ratio c/w: 0.767 speedup + SCF: + * wall-time: 0 d, 0 h, 0 min, 0.003 sec + * cpu-time: 0 d, 0 h, 0 min, 0.002 sec + * ratio c/w: 0.536 speedup + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -3.562970366730 +------------------------- -------------------- + + +------------- +DIPOLE MOMENT +------------- + X Y Z +Total Dipole Moment : 0.00000 0.00000 -0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + *** OPTIMIZATION RUN DONE *** + + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + +It goes without saying that in many instances, there are alternative algorithms to achieve similar +results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances +ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also +fully appreciative of our colleagues work. Hence this citation list should not be read as indicating +that the listed papers, which are focused on our own work, are the only ones worth citing. It simply +meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your +own literature research and citing the relevant literature in a scientifically appropriate manner. + +List of essential papers. We consider these as the minimum necessary citations + + 1. Bannwarth, C.; Ehlert, S.; Grimme, S. + GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions + J. Chem. Theory Comput. 2019 15(3), 1652-1671 + doi.org/10.1021/acs.jctc.8b01176 + 2. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.70019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Bannwarth, C.; Caldeweyher, E.; Ehlert, S.; Hansen, A.; Pracht, P.; Seibert, J.; Spicher, S.; Grimme, S. + Extended tight-binding quantum chemistry methods + WIRES Comput. Molec. Sci. 2020 11(2), e1493 + doi.org/10.1002/wcms.1493 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 0.113 sec (= 0.002 min) +Geometry relaxation ... 0.007 sec (= 0.000 min) 6.2 % +XTB module ... 0.106 sec (= 0.002 min) 93.8 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 182 msec diff --git a/tests/data/orca/ch3.opt_trj.xyz b/tests/data/orca/ch3.opt_trj.xyz new file mode 100644 index 0000000..d23a28f --- /dev/null +++ b/tests/data/orca/ch3.opt_trj.xyz @@ -0,0 +1,43 @@ +4 +Coordinates from ORCA-job orca E -3.553311205510 +C 0.00000000000000000 -0.00000000000000000 -0.07075800000000000 +H 0.63817699999999999 0.78029000000000004 0.28105200000000002 +H -0.99483999999999995 0.16253500000000001 0.28105200000000002 +H 0.35666100000000001 -0.94282200000000005 0.28105300000000000 +4 +Coordinates from ORCA-job orca E -3.558536150790 +C -0.00099200000000000 -0.00121300000000000 -0.01022500000000000 +H 0.65973800000000005 0.80665200000000004 0.26123900000000000 +H -1.03052600000000005 0.17073600000000000 0.26069199999999998 +H 0.37177900000000003 -0.97617200000000004 0.26069399999999998 +4 +Coordinates from ORCA-job orca E -3.561608814020 +C -0.00171300000000000 -0.00209400000000000 0.06750299999999999 +H 0.66991000000000001 0.81908899999999996 0.23563700000000001 +H -1.04719899999999999 0.17472900000000000 0.23462900000000000 +H 0.37900000000000000 -0.99172199999999999 0.23463100000000001 +4 +Coordinates from ORCA-job orca E -3.562634207880 +C -0.00142100000000000 -0.00173600000000000 0.12654599999999999 +H 0.67249599999999998 0.82225000000000004 0.21604400000000001 +H -1.05043400000000009 0.17443800000000001 0.21490400000000001 +H 0.37935700000000000 -0.99495000000000000 0.21490600000000001 +4 +Coordinates from ORCA-job orca E -3.562921644630 +C -0.00068700000000000 -0.00083900000000000 0.16840400000000000 +H 0.67413000000000001 0.82424799999999998 0.20210700000000001 +H -1.05183800000000005 0.17317099999999996 0.20094300000000001 +H 0.37839400000000001 -0.99657700000000005 0.20094500000000001 +4 +Coordinates from ORCA-job orca E -3.562968566430 +C -0.00015600000000000 -0.00019000000000000 0.18924500000000000 +H 0.67530999999999997 0.82569000000000004 0.19516300000000000 +H -1.05292300000000005 0.17231299999999999 0.19399500000000000 +H 0.37776799999999994 -0.99781100000000000 0.19399600000000000 +4 +Coordinates from ORCA-job orca E -3.562970352690 +C -0.00002800000000000 -0.00003300000000000 0.19304099999999999 +H 0.67572299999999996 0.82619600000000004 0.19389899999999999 +H -1.05340300000000009 0.17215399999999997 0.19272900000000004 +H 0.37770700000000001 -0.99831300000000012 0.19273100000000001 + diff --git a/tests/data/orca/single_column.hess b/tests/data/orca/single_column.hess new file mode 100644 index 0000000..2fd1dd1 --- /dev/null +++ b/tests/data/orca/single_column.hess @@ -0,0 +1,20 @@ +$orca_hessian_file + +$hessian +6 + 0 1 2 3 4 + 0 1.0000000000E+00 2.0000000000E+00 3.0000000000E+00 4.0000000000E+00 5.0000000000E+00 + 1 6.0000000000E+00 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 1.0000000000E+01 + 2 1.1000000000E+01 1.2000000000E+01 1.3000000000E+01 1.4000000000E+01 1.5000000000E+01 + 3 1.6000000000E+01 1.7000000000E+01 1.8000000000E+01 1.9000000000E+01 2.0000000000E+01 + 4 2.1000000000E+01 2.2000000000E+01 2.3000000000E+01 2.4000000000E+01 2.5000000000E+01 + 5 2.6000000000E+01 2.7000000000E+01 2.8000000000E+01 2.9000000000E+01 3.0000000000E+01 + 5 + 0 3.1000000000E+01 + 1 3.2000000000E+01 + 2 3.3000000000E+01 + 3 3.4000000000E+01 + 4 3.5000000000E+01 + 5 3.6000000000E+01 + +$end diff --git a/tests/data/orca/single_column.out b/tests/data/orca/single_column.out new file mode 100644 index 0000000..6694c9e --- /dev/null +++ b/tests/data/orca/single_column.out @@ -0,0 +1,10 @@ + + ***************** + * O R C A * + ***************** + +Program Version 6.1.0 + +NAME = single_column.inp + +FINAL SINGLE POINT ENERGY -1.000000000000 diff --git a/tests/data/terachem/answers/excited_states.py b/tests/data/terachem/answers/excited_states.py index 1cc667b..45801e5 100644 --- a/tests/data/terachem/answers/excited_states.py +++ b/tests/data/terachem/answers/excited_states.py @@ -1,2 +1,108 @@ -water = [{'energy': -76.10828202, 'exc_energy': 0.2919467092998003, 'osc_strength': 0.0212, 's_squared': 0.0, 'max_ci_coeff': 0.999043, 'excitation': '5 -> 6 : D -> V'}, {'energy': -76.03647876, 'exc_energy': 0.3637499508670533, 'osc_strength': 0.0, 's_squared': 0.0, 'max_ci_coeff': 0.996739, 'excitation': '5 -> 7 : D -> V'}, {'energy': -76.02519068, 'exc_energy': 0.3750380314236022, 'osc_strength': 0.0897, 's_squared': 0.0, 'max_ci_coeff': -0.992913, 'excitation': '4 -> 6 : D -> V'}] -caffeine = [{'energy': -680.05594673, 'exc_energy': 0.19240350391091413, 'osc_strength': 0.0012, 's_squared': 0.0, 'max_ci_coeff': 0.842224, 'excitation': '50 -> 52 : D -> V'}, {'energy': -680.05587944, 'exc_energy': 0.19247079669722963, 'osc_strength': 0.2241, 's_squared': 0.0, 'max_ci_coeff': 0.936308, 'excitation': '51 -> 52 : D -> V'}, {'energy': -680.01948661, 'exc_energy': 0.2288636232532917, 'osc_strength': 0.0377, 's_squared': 0.0, 'max_ci_coeff': 0.533924, 'excitation': '48 -> 52 : D -> V'}, {'energy': -680.01542777, 'exc_energy': 0.23292246057240526, 'osc_strength': 0.0, 's_squared': 0.0, 'max_ci_coeff': 0.683119, 'excitation': '50 -> 53 : D -> V'}, {'energy': -680.00763387, 'exc_energy': 0.24071635420512394, 'osc_strength': 0.0014, 's_squared': 0.0, 'max_ci_coeff': -0.873529, 'excitation': '46 -> 52 : D -> V'}, {'energy': -679.9971758, 'exc_energy': 0.2511744289032489, 'osc_strength': 0.5658, 's_squared': 0.0, 'max_ci_coeff': 0.788581, 'excitation': '51 -> 53 : D -> V'}, {'energy': -679.99553133, 'exc_energy': 0.25281889786177575, 'osc_strength': 0.1268, 's_squared': 0.0, 'max_ci_coeff': -0.689737, 'excitation': '48 -> 52 : D -> V'}, {'energy': -679.9871617, 'exc_energy': 0.2611885214429205, 'osc_strength': 0.2216, 's_squared': 0.0, 'max_ci_coeff': 0.844795, 'excitation': '51 -> 54 : D -> V'}, {'energy': -679.97656471, 'exc_energy': 0.2717855056389237, 'osc_strength': 0.0, 's_squared': 0.0, 'max_ci_coeff': 0.801916, 'excitation': '47 -> 52 : D -> V'}, {'energy': -679.96108379, 'exc_energy': 0.2872664269779539, 'osc_strength': 0.261, 's_squared': 0.0, 'max_ci_coeff': -0.912956, 'excitation': '49 -> 53 : D -> V'}] +water = [ + { + "energy": -76.10828202, + "exc_energy": 0.2919467092998003, + "osc_strength": 0.0212, + "s_squared": 0.0, + "max_ci_coeff": 0.999043, + "excitation": "5 -> 6 : D -> V", + }, + { + "energy": -76.03647876, + "exc_energy": 0.3637499508670533, + "osc_strength": 0.0, + "s_squared": 0.0, + "max_ci_coeff": 0.996739, + "excitation": "5 -> 7 : D -> V", + }, + { + "energy": -76.02519068, + "exc_energy": 0.3750380314236022, + "osc_strength": 0.0897, + "s_squared": 0.0, + "max_ci_coeff": -0.992913, + "excitation": "4 -> 6 : D -> V", + }, +] 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from qccodec.encoders import terachem from qccodec.exceptions import EncoderError, ParserError +from .data.orca.answers import hessians + def test_main_terachem_energy(terachem_file): """Test the main terachem energy encoder.""" @@ -35,8 +37,22 @@ def test_decode_does_not_require_missing_global_artifacts(tmp_path): assert computed_props.gradient.tolist() == [[0.1, 0.2, 0.3]] +def test_decode_orca_hessian_succeeds_without_cartesian_gradient(test_data_dir): + """Analytic Hessian jobs don't print a CARTESIAN GRADIENT block in Orca stdout, + decode() must not treat the missing gradient as a fatal error for Hessian calctype.""" + orca_dir = test_data_dir / "orca" + stdout = (orca_dir / "water.hess.out").read_text() + + computed_props = decode("orca", "hessian", stdout=stdout, directory=orca_dir) + + assert computed_props.gradient is None + assert computed_props.hessian.tolist() == hessians.water_b3lyp + + def test_encode_raises_error_with_invalid_calctype(prog_input_factory): - prog_input_factory = prog_input_factory("transition_state") # Not currently supported by crest encoder + prog_input_factory = prog_input_factory( + "transition_state" + ) # Not currently supported by crest encoder with pytest.raises(EncoderError): encode(prog_input_factory, "crest") diff --git a/tests/test_crest_parsers.py b/tests/test_crest_parsers.py index 06869b0..a749aae 100644 --- a/tests/test_crest_parsers.py +++ b/tests/test_crest_parsers.py @@ -189,7 +189,9 @@ def test_crest_parsers(test_data_dir, prog_input_factory, tmp_path, test_case): #################################################### -def test_parse_conformers_charge_multiplicity_updates(test_data_dir, prog_input_factory): +def test_parse_conformers_charge_multiplicity_updates( + test_data_dir, prog_input_factory +): # Change charge and multiplicity in prog_input prog_input = prog_input_factory("conformer_search") prog_input_dict = prog_input.model_dump() diff --git a/tests/test_orca_parsers.py b/tests/test_orca_parsers.py index 78deddb..0f9cb31 100644 --- a/tests/test_orca_parsers.py +++ b/tests/test_orca_parsers.py @@ -1,11 +1,12 @@ from pathlib import Path import pytest -from qcdata import CalcType +from qcdata import CalcType, Model, ProgramInput, Structure from qccodec.parsers.orca import ( parse_energy, parse_gradient, + parse_gradient_hessian, parse_hessian, parse_natoms, parse_trajectory, @@ -69,6 +70,15 @@ success=True, answer=gradients.water_revdsd, ), + ParserTestCase( + name="Parse (absent) analytical gradient from hessian log", + parser=parse_gradient_hessian, + stdout=Path("water.hess.out"), + calctype=CalcType.hessian, + success=False, + decode_exc=False, + answer=None, + ), ParserTestCase( name="Parse analytic hessian", parser=parse_hessian, @@ -87,6 +97,15 @@ answer=hessians.water_revdsd, extra_files=["water.numhess.hess"], ), + ParserTestCase( + name="Parse hessian with single-column final block", + parser=parse_hessian, + stdout=Path("single_column.out"), + calctype=CalcType.hessian, + success=True, + answer=hessians.single_column, + extra_files=["single_column.hess"], + ), ParserTestCase( name="Parse number of atoms water", parser=parse_natoms, @@ -105,6 +124,36 @@ clear_registry=False, extra_files=["water.opt_trj.xyz"], ), + ParserTestCase( + name="Parse trajectory (m=2)", + parser=parse_trajectory, + stdout=Path("ch3.opt.out"), + calctype=CalcType.optimization, + success=True, + answer=trajectories.trajectory_ch3, + clear_registry=False, + program_input=ProgramInput( + structure=Structure( + symbols=["C", "H", "H", "H"], + geometry=[ + [ + 2.2960172429784643e-07, + -5.47453658675606e-07, + -0.13371279750931814, + ], + [1.20598062158438, 1.4745349158139784, 0.5311114980010905], + [-1.879974623959173, 0.3071463406992686, 0.5311113957669071], + [0.6739912652954723, -1.7816747322337971, 0.5311139136379973], + ], + charge=0, + multiplicity=2, + ), + model=Model(method="xtb"), + calctype=CalcType.optimization, + ), + 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