Spin Polarized Calculations not printing correct outputs for charge +1 and 1 unpaired electron.

[AHalabiD]

Dear friends,

I'm currently working with xtb-6.7.1 Windows version. I'm working though the Power Shell console at the moment.

I have encountered an issue when doing Optimization + Freq (--ohess) with spin polarization for a cationic radical (charge +1 and 1 unpaired electron).

The command used is:

.\xtb $inputFile --gfn 2 --spinpol --tblite --chrg 1 --uhf 1 --ohess --parallel 12 *> "./Outputs/$outputFile"

The problem is that the printed result is not correct, also no HOMO or LUMO energies are calculated and bizarre characters appear in the text. I've already checked that it is not encoding (UTF-16 and UTF-8 looks the same).

No problem was encountered when calculating the very same .xyz structures but with charge 0 and 0 unpaired electrons with the following command and HOMO/LUMO energies were printed out correctly (even when including water as ALPB solvent):

--gfn 2 --ohess

--gfn 2 --alpb Water --ohess

Results were also printed out correctly when calculating the very same .xyz structures but setting charge to 1 and unpaired electrons to 1, just not including spin polarization, as with the following command. HOMO and LUMO were printed correctly in this case too:

.\xtb $inputFile --gfn 2 --chrg 1 --uhf 1 --ohess --parallel 12 *> "./Outputs/$outputFile"

So the problem really seems to be the Spin Polarization itself. Has anyone got any idea on what the issue might be?

Just in case anyone would like to try, this is the .xyz file used (but in .txt format because of GitHub) and the output obtained with Spin Polarization as explained above.

OutMolecule_1.txt

Molecule_1.txt

Thank you all very much in advance!