ORCA v5 property file issues

[stestoll]

Here is a list of issues of the current version of the property file generated by ORCA v5 (as of 5.0.3):

Important:

• [ ] If the spin is zero, no hyperfine tensors should be stored in the property file. Currently all-zeros hyperfine tensors are stored.
• [ ] Add Calculation_Info section to property output files for scan calculations.
• [ ] Make sure the output format for all the sections for scan runs are identical the ones from single-point calculations.

Corrections:

• [ ] EPRNMR_EFGTensor: "Raw EFG tensor (au**^-3)" -> "Raw EFG tensor (Eh/e/a0^2)"
• [ ] EPRNMR_EFGTensor: "EFG eigenvalues (au**^-3)" -> "EFG tensor eigenvalues (Eh/e/a0^2)"
• [ ] EPRNMR_EFGTensor: "Electron density at nucleus" -> "Electron density at nucleus (a0^-3):" (or whatever unit it actually is)
• [ ] EPRNMR_GTensor: "raw g tensor:" -> "Raw g tensor:"
• [ ] EPRNMR_GTensor: "g tensor:" -> "Eigenvectors of symmetrized g tensor:"
• [ ] EPRNMR_GTensor: "G eigenvalues:" -> "Eigenvalues of symmetrized g tensor:"
• [ ] EPRNMR_ATensor: "A(iso)" -> "A(iso) (MHz):"
• [ ] EPRNMR_ATensor: "A Eigenvalues" -> "A tensor eigenvalues (MHz):"
• [ ] EPRNMR_QTensor: rename to EPRNMR_EFGTensor in the property output files for scans
• [ ] Calculation_Info: number of electron appears to be wrong (It says 0 for a UKS/6-31G calculation of a methyl radical)
• [ ] Calculation_Info: number of frozen core electron appears to be wrong (It says 1 for a UKS/6-31G calculation of a methyl radical)
• [ ] SCF_Energy: "SCF Energy" -> "SCF energy (Eh)" (or whatever unit it actually is)
• [ ] DFT_Energy: add energy unit (Eh) to all energies
• [ ] Calculation_Info: "Total Energy" -> "Total Energy (Eh):"
• [ ] Mayer_Pop: This section should be renamed to Population_Analysis, since it includes both Mulliken and Mayer populations.

[stestoll]

We should disable EasySpin support for reading the property files until all the bugs are fixed.

[cetait]

The documentation now explicitly refers to use of the main output file only and mentions that loading _property.txt files is not supported. orca2easyspin returns an error suggesting use of the main output file if the function is called with a _property.txt file as input.