R: Re: CCL:problem of Gd-complexes with Gaussian03

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<<at>>unito.it
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