add Ln support by adaptive UHF recognition

[marcelmbn]

Make number of unpaired electrons adaptive to the Ln configuration via the following scheme:

• Subtract the electrons of the [Ln3+] ions from the total number of protons of all atoms in the molecule.
• If the result is odd, .CHRG = +1 is assumed, if it is even, .CHRG=0 is assumed.
• For each [Ln3+] ion, add #(unpaired f-electrons in HS) to UHF.

Further changes

• Shifted group / element sorting definitions to miscellaneous