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! Gamess control file
$CONTRL SCFTYP=UHF MAXIT=200 RUNTYP=surface MULT=1 ICHARG=0
ICUT=9 ITOL=20 INTTYP=best NPRINT=-5 $END
$SCF NCONV=8 dirscf=.t. DAMP=.t. SHIFT=.t. DIIS=.T. SOSCF=.T. npunch=0 $END
$STATPT NSTEP=50 OPTTOL=0.0001 $END
$FORCE VIBANL=.f. PRTIFC=.f. $END
$SYSTEM TIMLIM=10000 MWORDS=250 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.t. $END
$DFT DFTTYP=B3LYP $END
$SURF ivec1(1)=1,5 igrp1(1)=5,6,7,8
orig1=-0.4752 disp1=0.0144 ndisp1=50 $END
$DATA
*** Parm Gen for C-C
C1
ALPH 6. 0.0000000 0.0000000 0.7200000
H 1. 0.6814900 0.0000000 0.9612250
H 1. -0.3410000 0.5900000 0.9612250
H 1. -0.3410000 -0.5900000 0.9612250
BETA 6. -0.0000000 -0.0000000 -0.7200000
H 1. -0.6814900 -0.0000000 -0.9612250
H 1. 0.3410000 -0.5900000 -0.9612250
H 1. 0.3410000 0.5900000 -0.9612250
$END
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