From chemistry-request # - at - # server.ccl.net Fri May 10 09:45:46 2002 Received: from hotmail.com ([207.68.163.93]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4ADjjZ31523 for ; Fri, 10 May 2002 09:45:46 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Fri, 10 May 2002 06:45:41 -0700 Received: from 193.146.42.31 by sea1fd.sea1.hotmail.msn.com with HTTP; Fri, 10 May 2002 13:45:40 GMT X-Originating-IP: [193.146.42.31] From: "Mus Musculus" To: CHEMISTRY- at -ccl.net Subject: Gaussian error Date: Fri, 10 May 2002 15:45:40 +0200 Mime-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1; format=flowed Message-ID: X-OriginalArrivalTime: 10 May 2002 13:45:41.0104 (UTC) FILETIME=[F97ACF00:01C1F828] Dear all, I'm trying to locate some transition states with g98, and I find quite often an error message that reads so: Item Value Threshold Converged? Maximum Force 0.030792 0.000450 NO RMS Force 0.009409 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 (...) Error termination request processed by link 9999. Error termination via Lnk1e in C:\G98W\l9999.exe. Does it have any meaning to have forces but no associated displacement? (What kind of point is this? What is happening, do the displacements cancel each other or something like that? ) Should I do something besides trying a new geometry guess? I will thank any kind of help provided, and by the way, does anyone know if there is a place where the gaussian errors are explained? Thank you all, Regards, Viv _________________________________________________________________ Hable con sus amigos en línea, pruebe MSN Messenger: http://messenger.msn.es