Ec/output/CRCC23/furan.inp

47 lines
993 B
Plaintext

$CONTRL
EXETYP=RUN COORD=UNIQUE UNITS=ANGS
RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL
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 1.09204092 -0.31777753
C 6.0 0.00000000 -1.09204092 -0.31777753
C 6.0 0.00000000 0.71623383 0.98604985
C 6.0 0.00000000 -0.71623383 0.98604985
O 8.0 0.00000000 0.00000000 -1.13214994
H 1.0 0.00000000 2.04440888 -0.81369302
H 1.0 0.00000000 -2.04440888 -0.81369302
H 1.0 0.00000000 1.37146217 1.83713421
H 1.0 0.00000000 -1.37146217 1.83713421
$END