From chemistry-request@server.ccl.net Mon Jul 24 15:28:41 2000 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA03255 for ; Mon, 24 Jul 2000 15:28:40 -0400 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id PAA18982; Mon, 24 Jul 2000 15:35:17 -0400 (EDT) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Mon, 24 Jul 2000 15:27:11 -0400 (Eastern Daylight Time) Received: from lvlxch01.unitedcatalysts.com ([10.1.0.88]) by lvlmail.unitedcatalysts.com (PMDF V5.2-32 #33820) with ESMTP id <0FY700GFLVLYU9@lvlmail.unitedcatalysts.com>; Mon, 24 Jul 2000 15:32:22 -0400 (EDT) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id <3YY6LXKD>; Mon, 24 Jul 2000 15:26:58 -0400 Content-return: allowed Date: Mon, 24 Jul 2000 15:26:57 -0400 From: "Shobe, Dave" Subject: RE: Having problems restarting a transition state search at a spe cifi c step using Gaussian 98W To: "'Gerry Tanoury'" , "'chemistry@ccl.net'" Message-id: <157A51F55AAAD3119CD70008C7B1629D638428@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id PAA03256 Is there, in fact, a Z-matrix in the input? I get the same error when I use geom=check and forget to delete the lines containing the (original input)z-matrix. --David Shobe Süd-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe@sud-chemieinc.com Any opinions herein are not necessarily representative of Süd-Chemie. -----Original Message----- From: Gerry Tanoury [mailto:gtanoury@sepracor.com] Sent: Monday, July 24, 2000 1:45 PM To: 'chemistry@ccl.net' Subject: CCL:Having problems restarting a transition state search at a specifi c step using Gaussian 98W I am involved in a transition state geometry optimization using Gaussian 98W. The optimization was proceeding well, but took a wrong step after step 10. I killed the job and wanted to restart the job at step 10 with an initial force calculation. The checkpoint file was saved as: Mg synchairTS 321G.chk. I used the following in the route section to restart the calculation from the checkpoint file.: # opt(calcfc,ts,noeigentest) rhf/3-21g* geom(connectivity,check,step=10) However, I obtained an error message and the following message in the output file: Redundant internal coordinates taken from checkpoint file: Mg synchairTS 321G.chk Z-Matrix unexpectedly found in input stream. Error termination via Lnk1e in d:\G98W\l101.exe. I have not been able to get past this. I would appreciate your help. I assume this is just a simple syntax error that I cannot seem to correct. Thank you for your help, Gerald J. Tanoury gtanoury@sepracor.com -= This is automatically added to each message by mailing script =- CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net