Ec/output/CRCC/cyclopentadiene.inp

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2021-07-26 17:07:27 +02:00
$CONTRL
EXETYP=RUN COORD=UNIQUE UNITS=ANGS
RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q)
MAXIT=100
ISPHER=1
MULT=1
ICHARG=0
MPLEVL=0
MAXIT=200
$END
$SYSTEM
MEMORY=40000000
PARALL=.FALSE.
$END
$GUESS
GUESS=HUCKEL
$END
$SCF
SOSCF=.T.
DIIS=.F.
NOCONV=.F.
SHIFT=.T.
DAMP=.T.
RSTRCT=.F.
$END
$BASIS
GBASIS=CCD
$END
$DATA
title
C1 0
C 6.0 0.00000000 0.00000000 -1.23358114
C 6.0 0.00000000 1.17587987 -0.30094937
C 6.0 0.00000000 -1.17587987 -0.30094937
C 6.0 0.00000000 0.73298691 0.97248442
C 6.0 0.00000000 -0.73298691 0.97248442
H 1.0 0.87912477 0.00000000 -1.88606325
H 1.0 -0.87912477 0.00000000 -1.88606325
H 1.0 0.00000000 2.20428981 -0.62504626
H 1.0 0.00000000 -2.20428981 -0.62504626
H 1.0 0.00000000 1.34683318 1.85927632
H 1.0 0.00000000 -1.34683318 1.85927632
$END