From chemistry-request- at -ccl.net Mon Jun 13 14:37:08 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 j5DIb4Gv002446 for ccl.net>; Mon, 13 Jun 2005 14:37:05 -0400 Received: from localhost (localhost.localdomain [127.0.0.1]) by localhost.sud-chemieinc.com (Postfix) with ESMTP id 5C9DD324173 for ccl.net>; Mon, 13 Jun 2005 14:23:07 -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 30230-04 for ccl.net>; Mon, 13 Jun 2005 14:23:03 -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 AA0CD3240D7 for ccl.net>; Mon, 13 Jun 2005 14:23:03 -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); Mon, 13 Jun 2005 14:36:29 -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: A Problem Ablout Transition State Optimization Date: Mon, 13 Jun 2005 14:36:28 -0400 Message-ID: <9DD56492790889439F731F5BD6DACA0007D78B1A <> srvkyem1.americas.sc-world.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: A Problem Ablout Transition State Optimization Thread-Index: AcVwNiYUCuvaDasRTGawJMkXz4pccQADx3Vw From: "Shobe, David" sud-chemieinc.com> To: ccl.net> X-OriginalArrivalTime: 13 Jun 2005 18:36:29.0210 (UTC) FILETIME=[D025FFA0:01C57046] 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 j5DIb8Gv002452 To troubleshoot this problem, look at the final geometry in your favorite viewer. Does it look like the TS, or does it look like reactants or products? Or maybe the reaction has more than one step and you found an intermediate? --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 lith <> ynu.edu.cn Sent: Monday, June 13, 2005 4:18 AM To: chemistry <> ccl.net Subject: CCL:A Problem Ablout Transition State Optimization Dear CCL Subscribers: > I optimized a transition state at the b3lyp/DZVP level(Gaussian98) > followed by the frequency calculation.The computation was normally terminated.But when I checked the frequency, I found that there was no imaginary frequency,all the frequencies arepositive.I have never met this kind of problem. Tow dummy atoms were used in the input internal coordination.I do not know what caused this problem. > Here is my input file: > > %mem=900mb > %chk=OH_ts01_ti.chk > p b3lyp/gen opt=(ts,internal,noeigentest,maxcyc=100) > scf(maxcyc=600,qc) > > Title Card Required > > 1 2 > Ti > O 1 B1 > H 2 B2 1 A1 > C 2 B3 3 A2 1 D1 > C 4 B4 2 A3 3 D2 > X 5 1.0 4 90.0 2 180.0 > C 5 B5 6 A4 4 D3 > X 7 1.0 5 90.0 6 0.0 > H 7 B6 8 A5 5 D4 > H 4 B7 2 A6 3 D5 > H 4 B8 2 A7 3 D6 > > B1 1.930000 > B2 1.720000 > B3 1.440000 > B4 1.460000 > B5 1.210000 > B6 1.070000 > B7 1.090000 > B8 1.090000 > A1 62.048782 > A2 97.037077 > A3 109.090000 > A4 90.000000 > A5 90.000000 > A6 108.160000 > A7 108.160000 > D1 -177.996405 > D2 -179.390699 > D3 179.900000 > D4 179.900000 > D5 61.879301 > D6 -60.460699 > > TI 0 > S 6 1.00 > 44446.8960 -0.172760000E-02 > 6664.41460 -0.132329000E-01 > 1511.98650 -0.660837000E-01 > 424.550780 -0.227469100 > 136.800230 -0.470875500 > 46.5145350 -0.364490100 > S 3 1.00 > 90.6049420 -0.101812600 > 10.1468580 0.604299200 > 4.02771640 0.469445000 > S 3 1.00 > 7.12703760 -0.212714600 > 1.10314030 0.710411800 > 0.432449500 0.415330700 > S 2 1.00 > 0.615575200 -0.152657400 > 0.858581000E-01 0.661035000 > S 1 1.00 > 0.331033000E-01 1.00000000 > P 5 1.00 > 537.669030 0.920800000E-02 > 126.364140 0.681868000E-01 > 39.5713790 0.259132400 > 13.9217500 0.504639000 > 4.99168060 0.348778700 > P 3 1.00 > 2.54789080 0.315219700 > 0.959793500 0.553401000 > 0.350206300 0.257754300 > P 1 1.00 > 0.855000000E-01 1.00000000 > D 4 1.00 > 13.5200160 -0.624137000E-01 > 3.50745230 -0.264801600 > 1.02209480 -0.479770000 > 0.262786100 -0.524055800 > D 1 1.00 > 0.510000000E-01 1.00000000 > **** > C 0 > S 6 1.00 > 2808.06450 0.201780000E-02 > 421.138280 0.154332000E-01 > 95.5866160 0.755815000E-01 > 26.7390040 0.247828200 > 8.43282680 0.479372500 > 2.76058210 0.333834400 > S 2 1.00 > 5.44700450 -0.778408000E-01 > 0.479242200 0.568956000 > S 1 1.00 > 0.146156500 1.00000000 > P 4 1.00 > 18.1308520 0.158547000E-01 > 4.09988320 0.956828000E-01 > 1.18583700 0.304911900 > 0.368597400 0.493501600 > P 1 1.00 > 0.109720000 1.00000000 > D 1 1.00 > 0.600000000 1.00000000 > **** > O 0 > S 6 1.00 > 5222.90220 -0.193640000E-02 > 782.539940 -0.148507000E-01 > 177.267430 -0.733187000E-01 > 49.5166880 -0.245116200 > 15.6664400 -0.480284700 > 5.17935990 -0.335942700 > S 2 1.00 > 10.6014410 0.788058000E-01 > 0.942317000 -0.567695200 > S 1 1.00 > 0.277474600 1.00000000 > P 4 1.00 > 33.4241260 0.175603000E-01 > 7.62217140 0.107630000 > 2.23820930 0.323525600 > 0.686730000 0.483222900 > P 1 1.00 > 0.193813500 1.00000000 > D 1 1.00 > 0.800000000 1.00000000 > **** > H 0 > S 4 1.00 > 50.9991780 0.966050000E-02 > 7.48321810 0.737289000E-01 > 1.77746760 0.295858100 > 0.519329500 0.715905300 > S 1 1.00 > 0.154110000 1.00000000 > **** > > --Link1-- > %mem=900mb > %chk=OH_ts01_ti.chk > p b3lyp/CHKBASIS stable=opt geom=check guess=read > > Title Card Required > > 1 2 > > > --Link1-- > %mem=900mb > %chk=OH_ts01_ti.chk > p b3lyp/CHKBASIS opt=(ts,internal,calcall) SCF(MaxCyc=600) geom=check > guess=read pop=(no,nbo) optcyc=100 > > Title Card Required > > 1 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 -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+