Ec/output/CRCC/pyridazine.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 0.68872866 -1.22532499
C 6.0 0.00000000 -0.68872866 -1.22532499
C 6.0 0.00000000 1.31909012 0.01859220
C 6.0 0.00000000 -1.31909012 0.01859220
N 7.0 0.00000000 0.66797114 1.18061915
N 7.0 0.00000000 -0.66797114 1.18061915
H 1.0 0.00000000 2.39613649 0.10212978
H 1.0 0.00000000 -2.39613649 0.10212978
H 1.0 0.00000000 1.26479437 -2.13770502
H 1.0 0.00000000 -1.26479437 -2.13770502
$END