From owner-chemistry@ccl.net Thu Dec 13 05:52:01 2007 From: "Herbert Fruchtl herbert.fruchtl[a]st-andrews.ac.uk" To: CCL Subject: CCL:G: Convergence failure -- run terminated Message-Id: <-35835-071213051204-4316-KfWDD30Xx/DNBQNADrfKhA.@.server.ccl.net> X-Original-From: Herbert Fruchtl Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 13 Dec 2007 10:11:32 +0000 MIME-Version: 1.0 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl|a|st-andrews.ac.uk] Please don't post complete output files here. A few thousand people get it into their mailbox. A few lines before the actual error message together with some information on the type of calculation are usually enough. Your SCF doesn't converge. Since it is a geometry optimization and it converged in previous steps, it is probably not due to an unreasonable geometry. Try SCF=XQC. This should switch to a more reliable (but slower) convergence mechanism if necessary. Is there a reason for using opt=z-matrix? The default redundant internal coordinates are nearly always better. Herbert saif ullah sullah * ruc.dk wrote: > Sent to CCL by: "saif ullah" [sullah[a]ruc.dk] > Hi All, > First I would like to introduce my self. My name is Saifullah and I am a new subscriber to CCL and also just new one to computational business. I am trying to optimized z-matrix for a part of protein using gaussian 03. My input job is going stuck with the following termination message. > Annihilation of the first spin contaminant: > S**2 before annihilation 0.7513, after 0.7500 > Convergence failure -- run terminated. > Error termination via Lnk1e in /net/node0/g03/l502.exe at Thu Dec 6 19:12:21 2007. > > Please have a look on the out put file > -- Herbert Fruchtl EaStCHEM Fellow School of Chemistry University of St Andrews