#992 Charges output wrong when converting CDX to GJF/COM/GAU/GJC

[Thomas Griffiths]

Hi all,

When converting from chemdraw CDX to any of the gaussian input types charges are output incorrectly for anions. If the charge and spin of the molecule are -1 and 1 respectively it outpust the charge/spin line as 255 1

I've tested it for radicals, anions, cations and multiply charged anions. It only appears to be a problem with anions. It occurs whether or not you add hydrogens '-h' or generate 3d coords '--gen3d'.

Attached are a couple of test inputs and outputs.

The error appears to be if the charge goes below 0 then it loops around from 256. So the tested molecule with 1- gives 255, 2- species 254 etc.

The commandline statement used was:

obabel -i cdx <input>.cdx -h -b --gen3d -o <gjf|gau|gjc|com> -O <output>.<gjf|gau|gjc|com>

Hope that was a good enough explination.