[cclib-users] Gaussian 09

[Pavlo S. <psolntse@d.umn.edu>]

I use MOForge and found what its doesn't read output file from
Gassian09. I also wrote very simple script:
#!/usr/bin/python

import sys
from cclib.parser import ccopen
from cclib.progress  import TextProgress        
import logging

progress = TextProgress()
myfile = ccopen(sys.argv[1],progress,logging.ERROR)

data = myfile.parse()
coord = data.atomcoords

print "Number of atoms is %d " % data.natom
print "Mult = %d " % data.mult
print "NMO = %d" % data.nmo

for j in range(0,  data.natom):
  print "%f\t\t%f\t\t%f" % (coord[-1,  j, 0] ,  coord[-1,  j, 1],
coord[-1,  j, 2])

# END
This script works fine with Gaussian 03 files, but with Gaussian 09 i
got error:
[----------]   0%    QM convergenceTraceback (most recent call last): 
  File "./hello.py", line 11, in <module>
    data = myfile.parse()
  File
"/usr/local/lib/python2.6/dist-packages/cclib/parser/logfileparser.py",
line 221, in parse
    self.extract(inputfile, line)
  File
"/usr/local/lib/python2.6/dist-packages/cclib/parser/gaussianparser.py",
line 851, in extract
    atomname = "%s%s" % (parts[2], parts[1])
IndexError: list index out of range
# END

and script stopped. Are you going to make Gaussian 09 files working in
the cclib or you already done this? How can i fix this problem?

Best, Pavlo.