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.