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#862 missing first atom OBVibrationData for gaussian format

2.3.x
open
nobody
None
1
2013-02-03
2013-02-03
Mathias Laurin
No

_vLx in OBVibrationData of the gaussian formats is missing the first atom. I.e., if the molecule contains 13 atoms like in the file posted with bug #861, OBVibrationData::GetLx() returns a vector of size 12. Looking at the contents of the vector and comparing with the data file shows the normal coordinates of atom #1 are missing.

That is with openbabel-2.3.0 compiled locally on Debian Wheezy.

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