[cclib-devel] [ cclib-Bugs-1756789 ] Gaussian: problem reading MO values

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Bugs item #1756789, was opened at 2007-07-19 14:20
Message generated for change (Comment added) made by langner
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Category: Parsers
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Noel O'Boyle (baoilleach)
>Assigned to: Karol Langner (langner)
Summary: Gaussian: problem reading MO values

Initial Comment:
Reported by Jerome Kieffer; no test file due to IP issues.

Dear CCLib developpers,

I noticed a bug when reading a gaussian log file when the energy of the deepest orbital cannot fit in the formated 9 char .
Maybe this is due to the 2 iodines in this molecule (di-iodophenyl) or to the Dgauss DZVP basis set used.

Of course the bug occures by the python command :
float("**********"), in Logfile.parse.float(), line 188 of logfileparser.py

Here is an extract of the gaussian output.
 The electronic state is 1-A.
 Alpha  occ. eigenvalues -- ********************-176.38175-176.37760-165.76438
 Alpha  occ. eigenvalues -- -165.76230-165.76225-165.76023-165.75813-165.75807
 Alpha  occ. eigenvalues --  -35.82446 -35.82036 -31.33591 -31.33183 -31.33009

Kind regards.
--
Jérôme Kieffer (PhD)

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>Comment By: Karol Langner (langner)
Date: 2011-07-17 20:07

Message:
I managed to reproduce this bug, which it seems is still relevant.

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