Subject: G03 route question

From: "Dr. Daniel Glossman-Mitnik" <[email-masked]>
Date: Tue, 6 May 2003 12:46:57 -0600

Dear netters:

In G03, is the following job valid ? I mean, will the iop(3/76........
work for the opt and freq step ? Or should I run two different
jobs, one for optimization and another for freq, in order to
make the iop valid ?

Thanks in advance

                               Dr. Daniel Glossman-Mitnik

%chk=thiophene-go+fc-CHIH
%mem=6MW
%nproc=1
# opt freq pbepbe geom=connectivity cbsb7 iop(3/76=0840001600)

thiophene - CHIH geometry optimization and frequency calculation

0 1
 C
 C                  1              B1
 C                  2              B2    1              A1
 C                  3              B3    2              A2    1              D1
 S                  1              B4    2              A3    3              D2
 H                  1              B5    2              A4    3              D3
 H                  2              B6    1              A5    5              D4
 H                  3              B7    2              A6    1              D5
 H                  4              B8    3              A7    2              D6

   B1             1.35975339
   B2             1.55208792
   B3             1.35975339
   B4             1.77120812
   B5             1.07000000
   B6             1.07000000
   B7             1.07000000
   B8             1.07000000
   A1           112.12877877
   A2           112.12877877
   A3           110.57165356
   A4           124.70893801
   A5           123.93968606
   A6           123.92751476
   A7           124.70893801
   D1             0.00000000
   D2            -7.58158085
   D3           172.17830999
   D4           173.12368936
   D5          -179.29483060
   D6          -172.17830999

 1 2 2.0 5 1.0 6 1.0
 2 3 1.0 7 1.0
 3 4 2.0 8 1.0
 4 5 1.0 9 1.0
 5
 6
 7
 8
 9

****************************************************************************
Dr. Daniel Glossman-Mitnik
Centro de Investigacion en Materiales Avanzados (CIMAV)
LAQUICOM - Laboratorio de Quimica Computacional
Miguel de Cervantes 120 - Complejo Industrial Chihuahua
Chihuahua, Chih. 31109 - Mexico
Phone: (52) 614 4391151      FAX: (52) 614 4391112
E-mail: [email-masked]
            [email-masked]
            [email-masked]
****************************************************************************

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