From owner-chemistry@ccl.net Wed Nov 30 12:32:00 2011
From: "Arne Dieckmann adieckma/a\googlemail.com" <owner-chemistry-*-server.ccl.net>
To: CCL
Subject: CCL:G: G09: relaxed scan output
Message-Id: <-45952-111130123043-1666-RuevA3fbAOXR1V3c5MO9Hg-*-server.ccl.net>
X-Original-From: Arne Dieckmann <adieckma(-)googlemail.com>
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Date: Wed, 30 Nov 2011 09:30:33 -0800
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Sent to CCL by: Arne Dieckmann [adieckma,+,googlemail.com]
I have one, but not for TDDFT and dihedrals. However, it's really simple to code this: Just extract each energy for each 'Optimization completed' line in the output file. 

Cheers,
Arne


On Nov 30, 2011, at 6:49 AM, "Vera Cathrine vera.cathrine[a]yahoo.com" <owner-chemistry : ccl.net> wrote:

> 
> Sent to CCL by: "Vera  Cathrine" [vera.cathrine!A!yahoo.com]
> Dear All,
> 
> Gaussian does not print out any summary of potential surface relaxed scan like rigid one. Does any body have a script to  exctract the energy values in a TD DFT job from G09 output to share with me?
> I like to prepare atable like following:
> 
> Summary of the potential surface scan:
>   N      D1          SCF          CIS    
> ----  ---------  -----------  -----------
>    1   174.7588   -878.54291   -878.42699
>    2   204.7588   -878.53418   -878.42234
>    3   234.7588   -878.51419   -878.42449
>    4   264.7588   -878.50072   -878.44316
>    5   294.7588   -878.51439   -878.42246
>    6   324.7588   -878.53301   -878.42132
>    7   354.7588   -878.53931   -878.42436
>    8   384.7588   -878.53143   -878.42071
>    9   414.7588   -878.51279   -878.42430
>   10   444.7588   -878.50136   -878.44348
>   11   474.7588   -878.51651   -878.42370
>   12   504.7588   -878.53569   -878.42332
>   13   534.7588   -878.54291   -878.42699
> ----  ---------  -----------  -----------
> 
> 
> 
> Thank you in advance,
> Best regards,
> Vear> 
>