Main Job Characteristics

• The Model Parameters such as the Density Functional and relativistic options.
• A list of attached files: restart data files and fragment files.
• The run type: Geometry Optimization, Frequencies...
• (Initial) geometric data: atomic positions, atom types, defined fragments, and the inter-atomic distance matrix.
• The point group symmetry, with a list of the irreducible representations and subspecies.
• The electronic configuration: occupation numbers (if specified), their distribution over spin-α and spin-β,
  and the net charge of the molecule.