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Describe the bug while performing 1D scans on a list of species from the RMGDB, I encountered an error:
Traceback (most recent call last): File f"{arc_path}/ARC.py", line 69, in <module> main() File f"{arc_path}/ARC.py", line 65, in main arc_object.execute() File f"{arc_path}/arc/main.py", line 583, in execute fine_only=self.fine_only, File f"{arc_path}/arc/scheduler.py", line 484, in __init__ self.schedule_jobs() File f"{arc_path}/arc/scheduler.py", line 500, in schedule_jobs self.run_conformer_jobs() File f"{arc_path}/arc/scheduler.py", line 1030, in run_conformer_jobs self.process_conformers(label) File f"{arc_path}/arc/scheduler.py", line 1736, in process_conformers is_ts=False, File f"{arc_path}/arc/plotter.py", line 935, in save_conformers_file b_mol = molecules_from_xyz(xyz, multiplicity=multiplicity, charge=charge)[1] File f"{arc_path}/arc/species/converter.py", line 1417, in molecules_from_xyz set_multiplicity(mol_s1_updated, mol_bo.multiplicity, charge, radical_map=mol_bo) File f"{arc_path}//arc/species/converter.py", line 1451, in set_multiplicity set_radicals_by_map(mol, radical_map) File f"{arc_path}/arc/species/converter.py", line 1566, in set_radicals_by_map '{0} is not {1}.'.format(atom.element.symbol, radical_map.atoms[i].symbol)) arc.exceptions.ConverterError: Atom order in mol and radical_map in set_radicals_by_map() do not match. O is not C.
How to reproduce
allow_nonisomorphic_2d: true compute_thermo: false job_types: bde: false conformers: false fine: false freq: false opt: true rotors: true sp: true level_of_theory: wb97xd/def2tzvp project: 1d species: - directed_rotors: &id001 cont_opt: - all label: '796' smiles: '[O]OS(O)(C)C' trsh_ess_jobs: false
The text was updated successfully, but these errors were encountered:
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Describe the bug
while performing 1D scans on a list of species from the RMGDB, I encountered an error:
How to reproduce
The text was updated successfully, but these errors were encountered: