From owner-chemistry@ccl.net Fri Jul 11 08:10:00 2014
From: "Beno t R CHAMPAGNE benoit.champagne],[unamur.be" <owner-chemistry#server.ccl.net>
To: CCL
Subject: CCL: 16th ESCMQC
Message-Id: <-50321-140710190124-2346-NoDD88GCudcgXK0JRFA7Pg#server.ccl.net>
X-Original-From: "Beno  t R CHAMPAGNE" <benoit.champagne:_:unamur.be>
Date: Thu, 10 Jul 2014 19:01:23 -0400


Sent to CCL by: "Beno  t R CHAMPAGNE" [benoit.champagne::unamur.be]
ANNOUNCEMENT


Dear colleagues,

The 16th European Seminar on Computational Methods in Quantum Chemistry (ESCMQC) will be 
held in Houffalize (Domaine Ol Fosse d'Outh) in the Belgian Ardennes, September 10-13 2014.   
The details of the program, the conference venue, and the registration procedure are available 
at the webpage http://www.unamur.be/escmqc14. 

For any question, please send e-mail to escmqc2014]-[unamur.be

We hope to see you in Houffalize in September 2014,

On behalf of the organizers,    Benot CHAMPAGNE


From owner-chemistry@ccl.net Fri Jul 11 08:45:00 2014
From: "Matthias Rupp matthias.rupp|,|unibas.ch" <owner-chemistry{:}server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian09 NMR calculation fails for ethylene RESOLVED
Message-Id: <-50322-140711040307-28838-i1WUxH4DXlDCu4OZ2H+2kQ{:}server.ccl.net>
X-Original-From: Matthias Rupp <matthias.rupp..unibas.ch>
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Date: Fri, 11 Jul 2014 10:02:59 +0200
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Sent to CCL by: Matthias Rupp [matthias.rupp_+_unibas.ch]

Dear Jonathan,

thank you, this resolved the issue. If I enforce perfect symmetry, Gaussian runs successfully.

This is also consistent with what Gaussian support wrote me in the meantime:

"The structure is very slightly off the D2h symmetry probably almost at the threshold of a lower point group.
If you want to run this job with the higher symmetry (D2h), you may use "Symm=Loose" to shift the thresholds
to a more tolerant deviation from symmetry. [...] If you want to turn off symmetry completely, then you may use
"Symm=None" and the program will not attempt to assign symmetry so you would not go through this part of the code.
With "NoSymm" the program still tries to assign the symmetry point group, even if [...] not used in the rest of the 
calculation."

Indeed, specifying "symm=none" also resolves the problem.

All the versions and variants of running Gaussian yield essentially the same chemical shifts.

Thanks everyone,
Matthias Rupp

On 2014-07-10 21:10, Jonathan Sheehan jonathan.sheehan|,|gmail.com wrote:
> Sent to CCL by: Jonathan Sheehan [jonathan.sheehan%gmail.com]
> Hi Mattias,
>
> I noticed that your fourth cartesian coordinate looks unusually long:
>
> On Thu, Jul 10, 2014 at 4:26 AM, Matthias Rupp
> matthias.rupp..unibas.ch <owner-chemistry,ccl.net> wrote:
>> 0    1
>> 6    0.    0.661966    0.
>> 6    0.    -0.661966    0.
>> 1    -0.923311    1.231832    0.
>> 1    0.923311    1.2318330000000002    0.
>> 1    -0.923311    -1.231832    0.
>> 1    0.923311    -1.231832    0.
> When I remove the nine extra 0 characters, the job runs without error
> for me (same G09 version). Were those digits intentional, or perhaps
> added accidentally?
>