Hi Sergio,
it is revision B.01 on a Linux cluster.
Cheers,
Hannes.
On Thu, 11 Jul 2013 15:19:06 +0000
Sergio R Aragon <aragons.sfsu.edu> wrote:
> 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 - 09:30:04 PDT
