Hello Hannes,
Are you using the Windows version of g09 by any chance? We noticed that the Windows version behaves as you describe below, but when run under Unix (Version C.x) the proper behavior of the Iop was obtained and the required information was output on the *.out file. Perhaps the version B.x under Unix will also behave appropriately.
Good luck,
Sergio
-----Original Message-----
From: Hannes Loeffler [mailto:Hannes.Loeffler.stfc.ac.uk]
Sent: Thursday, July 11, 2013 7:29 AM
To: AMBER Mailing List
Subject: [AMBER] espgen and G09
Hi,
judging from a posting from February this year it appears that there are still these bugs in espgen (AmberTools13) which prevents it from properly reading the Gaussian09 log file.
But that wouldn't be much of an issue. What I have noticed is that g09 in rev B.01 does not seem to write out the Fit centers in the "Electrostatic Properties (Atomic Units)" section of the log file. Only the Atom centers are there. Does anybody know how I can get those?
The relevant route section is
#Pop=MK iop(6/33=2,6/41=8,6/42=10,6/50=1)
[Iop(6/50=1) appears to have no effect in this revision. The release notes seem to indicate that this has been fixed in a later revision.]
Thank you,
Hannes.
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Received on Thu Jul 11 2013 - 08:30:03 PDT
