From chemistry-request "-at-" ccl.net Wed Jun 15 09:50:11 2005 Received: from smtpgw.sud-chemieinc.com (smtpgw.sud-chemieinc.com [208.23.162.5]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5FDo6CI017143 for ; Wed, 15 Jun 2005 09:50:07 -0400 Received: from localhost (localhost.localdomain [127.0.0.1]) by localhost.sud-chemieinc.com (Postfix) with ESMTP id 9248832419C for ; Wed, 15 Jun 2005 09:35:59 -0400 (EDT) Received: from smtpgw.sud-chemieinc.com ([127.0.0.1]) by localhost (smtpgw.sud-chemieinc.com [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 25766-09 for ; Wed, 15 Jun 2005 09:35:56 -0400 (EDT) Received: from srvkyec1.americas.sc-world.com (srvkyec1.americas.sc-world.com [10.16.100.11]) by smtpgw.sud-chemieinc.com (Postfix) with ESMTP id 16B813240D5 for ; Wed, 15 Jun 2005 09:35:56 -0400 (EDT) Received: from srvkyem1.americas.sc-world.com ([10.16.100.68]) by srvkyec1.americas.sc-world.com with Microsoft SMTPSVC(5.0.2195.6713); Wed, 15 Jun 2005 09:49:27 -0400 x-mimeole: Produced By Microsoft Exchange V6.0.6556.0 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Subject: RE: W:isotope calculations Date: Wed, 15 Jun 2005 09:49:25 -0400 Message-ID: <9DD56492790889439F731F5BD6DACA000492EADD !! srvkyem1.americas.sc-world.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: W:isotope calculations Thread-Index: AcVxSxZntXzCvZiQQeynpeOnRl6KEQAZMoFw From: "Shobe, David" To: X-OriginalArrivalTime: 15 Jun 2005 13:49:27.0324 (UTC) FILETIME=[0BEE3DC0:01C571B1] X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j5FDoBCI017152 Your input should be something like this (i.e. what's between the two rows of + signs): ++++++++++++++++++++++++++++++++++++++++++++++++++++++ %chk=formaldehyde # cbs-4m formaldehyde 0 1 c o 1 oc2 h 1 hc3 2 hco3 h 1 hc4 2 hco4 3 dih4 oc2 1.450000 hc3 1.089000 hco3 109.471 hc4 1.089000 hco4 109.471 dih4 120.000 --link1-- %chk=formaldehyde # cbs-4m=(readfc,readiso) geom=check guess=read Formaldehyde, deuterated 0 1 298.16 0.0 0.0 12 16 2 2 ++++++++++++++++++++++++++++++++++++++++++++++++++++++ --David Shobe, Ph.D., M.L.S. S|d-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request !! ccl.net] On Behalf Of kono, , lemke Sent: Tuesday, June 14, 2005 7:13 PM To: chemistry !! ccl.net Subject: CCL:W:isotope calculations i am running cbs-4 calculations on small deuterated organics and can not get gaussian to rerun for heavier isotopes. does gaussian require a blank line at the input end? any suggestion as how to edit the input below would be appreciated. thanks kono %chk=formaldehyde cbs-4m formaldehyde 0 1 c o 1 oc2 h 1 hc3 2 hco3 h 1 hc4 2 hco4 3 dih4 oc2 1.450000 hc3 1.089000 hco3 109.471 hc4 1.089000 hco4 109.471 dih4 120.000 --link1-- %chk=formaldehyde cbs-4m 0 1 298.16 0.0 0.0 12 16 2 2 -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY !! ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST !! ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your is mail bouncing from ccl.net domain due to spam filters, please use the Web based form from CCL Home Page -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+