Subject: CCL: problem with geometry optimization on G03

From: Ricardo Oliveira <organicjewellery=at=yahoo.com>
Date: Wed, 22 Jun 2005 09:34:42 -0700 (PDT)

Dear all,

I have been doing optimization of silver and copper
open shell complexes using DFT(b3lyp), and I often get
the following error message:

 Stoichiometry    C20H20CuN4(2+,2)
 Framework group 
D2H[O(Cu),C2(HCN.NCH),C2'(HCN.NCH),SG(C8H8),SG"(C8H8)]
 Deg. of freedom    22
 Full point group                 D2H     NOp   8
 Omega: Change in point group or standard orientation.

 Old FWG=D02H
[O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG'(C8H8),SG"(C8H8)
 New FWG=D02H
[O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG(C8H8),SG"(C8H8)]
 Error termination via Lnk1e in
/usr/local/g03/l202.exe at Wed Jun 15 13:48:21 2005.
 Job cpu time:  0 days  0 hours 25 minutes  6.9
seconds.
 File lengths (MBytes):  RWF=    188 Int=      0 D2E= 
    0 Chk=     22 Scr=      1

Does anyone know how to avoid this?

Thanks

Ricardo O Esplugas
Chemistry Dept
Sussex University
UK

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