Ec/output/CRCC/tetrazine.inp

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$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 1.26054332
C 6.0 0.00000000 0.00000000 -1.26054332
N 7.0 1.19421138 0.00000000 0.66133002
N 7.0 -1.19421138 0.00000000 0.66133002
N 7.0 1.19421138 0.00000000 -0.66133002
N 7.0 -1.19421138 0.00000000 -0.66133002
H 1.0 0.00000000 0.00000000 2.33817427
H 1.0 0.00000000 0.00000000 -2.33817427
$END