From owner-chemistry |-at-| ccl.net Sat May 14 09:09:01 2016
From: "Daniel Morales Salazar danielmoralessalazar91]_[gmail.com" <owner-chemistry|server.ccl.net>
To: CCL
Subject: CCL: Not able to optimize structure - bisphosphole
Message-Id: <-52199-160514084910-9297-fbewr/jwGETcj4/FGzizEQ|server.ccl.net>
X-Original-From: "Daniel  Morales Salazar" <danielmoralessalazar91_-_gmail.com>
Date: Sat, 14 May 2016 08:49:09 -0400


Sent to CCL by: "Daniel  Morales Salazar" [danielmoralessalazar91*|*gmail.com]
Hello, 

I am trying to optimize a molecule with the chemical formula CH52O18P4S4W2, which contains thiophenes-phospholes, phenyl groups, and 
tungsten pentacarbonyl substituents.

It is a large and especially bulky molecule. I have tried using MM and 
Semi-empirical methods (PM6) unsuccessfully. The only converged trial so 
far was one with the "loose" keyword using PM6, which crashed in the 
following calculation with stricter parameters when I did not use the 
keyword. I have tried the keywords calcfc, qc, cartesian, etc. 

Any advice for these types of cases?

Semi-empirical jobs crash with the message:

"Symmetry turned off by external request.
 DSYEV returned Info=           2 IAlg= 2 N=     3 NDim=     3 NE2=           
2.
 Diagonalization in DiagDN failed."

MM methods crash with the message:

" Error termination request processed by link 9999."

I have the feeling that the initial geometries are not so bad even! Thank 
you very much for your help.

Sincerely,

Daniel Morales Salazar