Subject: symmetry in the GAMESS input file

From: Rudy Gostowski <[email-masked]>
Date: Sun, 05 Apr 1998 18:04:17 -0500

Using BABEL the following input file was created.  Must the "Put symmetry
info here" line be replaced with some symmetry info ? Can it be left blank
?  What if the molecule has no symmetry ?  Should any other changes be made
before this file can be used ?

 $CONTRL COORD=CART UNITS=ANGS $END
$DATA
A:\output.gam
Put symmetry info here

C    6.0     0.00000   0.00000   0.00000 
C    6.0     1.44990   0.00000   0.00000 
C    6.0     1.88180   1.37570   0.00000 
C    6.0     3.15160   1.94710  -0.03300 
C    6.0     0.72650   2.23820   0.00500 
C    6.0     0.86040   3.61240  -0.00480 
C    6.0    -0.45800   1.37440   0.00900 
C    6.0     2.14900   4.16380  -0.02630 
C    6.0     3.27390   3.34020  -0.04400 
C    6.0     2.29480  -1.15890  -0.01940 
C    6.0     1.97670  -2.27100  -0.81880 
C    6.0     3.46220  -1.21400   0.76570 
C    6.0     2.79950  -3.39340  -0.83880 
C    6.0    -1.80760   1.66820   0.02100 
C    6.0    -0.93670  -1.02440   0.01810 
C    6.0     3.94940  -3.43730  -0.05150 
C    6.0     4.27520  -2.34420   0.75300 
C    6.0    -2.30110  -0.71010   0.02690 
C    6.0    -2.73250   0.61340   0.02910 
H    1.0    -0.61350  -2.07670   0.03210 
H    1.0    -3.04120  -1.52470   0.03720 
H    1.0    -3.80950   0.83900   0.04400 
H    1.0    -2.15730   2.71110   0.02680 
H    1.0     4.05080   1.31330  -0.05980 
H    1.0    -0.02460   4.26550   0.00220 
H    1.0     2.27100   5.25730  -0.03250 
H    1.0     4.27760   3.79150  -0.06790 
H    1.0     2.53880  -4.24950  -1.47960 
H    1.0     4.59650  -4.32670  -0.06400 
H    1.0     5.17910  -2.37220   1.38010 
H    1.0     3.72150  -0.35850   1.40930 
H    1.0     1.07330  -2.24180  -1.44880 
$END

Rudy Gostowski
Department of Chemistry
Austin Peay State University
Box 4547
Clarksville, TN  37044
931-648-7624
FAX 931-648-5996
[email-masked]