From chemistry-request@ccl.net Fri May 14 03:04:52 2004 Received: from sigfrido.unito.it (sigfrido.unito.it [130.192.119.69]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i4E84okh018161 for >ccl.net>; Fri, 14 May 2004 03:04:51 -0500 Received: (from root@localhost) by sigfrido.unito.it (8.12.antani) id i4E87BlU022606; Fri, 14 May 2004 10:07:11 +0200 Received: from ares.unito.it (ares.unito.it [130.192.119.49])by sigfrido.unito.it (8.12.antani) with ESMTP id i4E87Awm022555;Fri, 14 May 2004 10:07:10 +0200 Received: from ares (130.192.119.49) by ares.unito.it (7.0.018)id 409270290005CDA1; Fri, 14 May 2004 10:04:59 +0200 Message-ID: <3028423.1084521899664.JavaMail.root@ares> Date: Fri, 14 May 2004 10:04:59 +0200 (CEST) From: dario longo >unito.it> Reply-To: dario longo >unito.it> To: help<>gaussian.com Subject: R: Re: CCL:problem of Gd-complexes with Gaussian03 Cc: chemistry<>ccl.net Mime-Version: 1.0 Content-Type: text/plain;charset="UTF-8" Content-Transfer-Encoding: 7bit X-scanner: scanned by Inflex 1.0.12.7 X-Spam-Status: No, hits=1.0 required=7.5 tests=IMPRONONCABLE_1 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net gaussian wrote: >Dr. Longo, >I can't identify your site. This was included with Rev. B.05, >which revision do you have? dear guassian, i'm a PhD student at University of Turin, Italy, Department of Chemistry IFM. We have a site license unito and we work with g03 Rev.B.05 Dear CCL, I tried to perform geometry optimization of Gd-complexes with ECP of Dolg and Stoll and I tried to force it by specifying Guess = Core (as suggested by gaussian) but with gaussian03revB05 after the first cycle I still obtain the follow error: Leave Link 302 at Thu May 13 17:56:17 2004, MaxMem= 6291456 cpu: 2.3 (Enter /opt/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 13 17:56:18 2004, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian/g03/l401.exe) Odd number of core electrons in MinBas. Error termination via Lnk1e in /opt/gaussian/g03/l401.exe at Thu May 13 17:56:18 2004. Job cpu time: 0 days 0 hours 49 minutes 22.0 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 14 Scr= 1 this is the file.com: #P RHF/gen pseudo=read 5d 7f test guess=core opt gfp cariche gd_dota rhf geom min -1 1 N 1.643971 -1.252033 -0.976609 N -1.271029 -1.647033 -1.009609 N -1.644029 1.251967 -0.977609 N 1.270971 1.646967 -1.009609 O 2.223971 -0.005033 1.425391 O -0.173029 -2.218033 1.446391 O -2.224029 0.004967 1.425391 O 0.172971 2.217967 1.446391 C 1.068971 -2.631033 -1.607609 C -0.338029 -2.376033 -2.157609 C -2.552029 -1.032033 -1.801609 C -2.202029 0.378967 -2.257609 C -1.069029 2.630967 -1.607609 C 0.337971 2.375967 -2.157609 C 2.551971 1.031967 -1.801609 C 2.202971 -0.378033 -2.257609 C 3.448971 -0.705033 1.007391 C 3.077971 -1.704033 -0.120609 C -1.050029 -3.357033 1.090391 C -1.933029 -2.955033 -0.113609 C -3.449029 0.704967 1.006391 C -3.078029 1.703967 -0.120609 C 1.049971 3.356967 1.091391 C 1.932971 2.954967 -0.112609 O 4.583971 -0.471033 1.405391 O -1.061029 -4.464033 1.612391 O -4.584029 0.470967 1.405391 O 1.060971 4.463967 1.612391 H 1.762971 -2.949033 -2.393609 H 1.068971 -3.395033 -0.821609 H -0.313029 -1.705033 -3.022609 H -0.834029 -3.300033 -2.470609 H -2.776029 -1.698033 -2.642609 H -3.411029 -1.034033 -1.124609 H -3.067029 0.904967 -2.675609 H -1.415029 0.362967 -3.017609 H -1.763029 2.948967 -2.393609 H -1.069029 3.394967 -0.821609 H 0.833971 3.300967 -2.469609 H 0.313971 1.705967 -3.022609 H 3.410971 1.034967 -1.123609 H 2.775971 1.697967 -2.641609 H 3.066971 -0.905033 -2.674609 H 1.415971 -0.363033 -3.017609 H 3.881971 -1.769033 -0.858609 H 2.893971 -2.690033 0.320391 H -2.051029 -3.793033 -0.805609 H -2.913029 -2.638033 0.259391 H -3.882029 1.768967 -0.859609 H -2.894029 2.689967 0.320391 H 2.912971 2.637967 0.259391 H 2.050971 3.792967 -0.805609 Gd -0.000029 -0.000033 0.681391 C 0 3-21g **** N 0 3-21g **** O 0 3-21g **** H 0 3-21g **** Gd 0 S 3 1.0 7.925043 -0.152264 6.271759 0.493923 2.590913 -1.294553 S 1 1.0 0.642509 1.0 S 1 1.0 0.312826 1.0 S 1 1.0 0.058480 1.0 S 1 1.0 0.026924 1.0 P 3 1.0 5.205055 0.114143 3.111021 -0.442610 0.743765 1.166532 P 1 1.0 0.312702 1.0 P 1 1.0 0.094375 1.0 P 1 1.0 0.033614 1.0 D 3 1.0 2.534209 -0.039487 0.806732 0.390831 0.320355 0.701628 D 1 1.0 0.124207 1.0 D 1 1.0 0.048091 1.0 **** Gd OPOT 3 53 D AND UP 1 2 1.26200 8.8497760 S-F 2 2 5.02602 139.6016199 2 2.51301 -6.8796943 P-F 2 2 4.3022 79.8738240 2 2.15113 0.9384190 D-F 2 2 3.0011 32.709729 2 1.5055 1.241952 Thanks, Dario Longo PhD student Dario Longo Department of Chemistry IFM University of Turin, Italy dario.longo<>unito.it _____________________________________________________________________ For your security, this mail has been scanned and protected by Inflex