[cclib-users] Parsing ORCA file fails

[ionut <ion...@ya...>]

 Dear All,

 I have just downloaded the cclib tool. I have install it ( version 1.1) on my Ubuntu laptop, and everything seems to have worked well. 

I then tried to use cclib on an ORCA output. The following is the output:

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>>> from cclib.parser import ccopen
>>> myfile = ccopen("KMLYP_Ti_111.out")
>>> data = myfile.parse()
[ORCA KMLYP_Ti_111.out INFO] Creating attribute geotargets[]
[ORCA KMLYP_Ti_111.out INFO] Creating attribute natom: 9
[ORCA KMLYP_Ti_111.out INFO] Creating attribute atomcoords[]
[ORCA KMLYP_Ti_111.out INFO] Creating attribute atomnos[]
[ORCA KMLYP_Ti_111.out INFO] Creating attribute nbasis: 220
[ORCA KMLYP_Ti_111.out INFO] Creating attribute charge: 0
[ORCA KMLYP_Ti_111.out INFO] Creating attribute mult: 1
Traceback (most recent call last):
  File "<stdin>", line 1, in <module>
  File "/usr/lib/python2.5/site-packages/cclib/parser/logfileparser.py", line 221, in parse
    self.extract(inputfile, line)
  File "/usr/lib/python2.5/site-packages/cclib/parser/orcaparser.py", line 98, in extract
    assert line[1] == "Energy"
AssertionError
>>>

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The ORCA code is version 2.9.1.

What could be the problem ?

With all my best regards,
Ionut