52 lines
1.1 KiB
Plaintext
52 lines
1.1 KiB
Plaintext
$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
|
|
benzene
|
|
C1 0
|
|
C 6.0 0.00000000 1.39250319 0.00000000
|
|
C 6.0 -1.20594314 0.69625160 0.00000000
|
|
C 6.0 -1.20594314 -0.69625160 0.00000000
|
|
C 6.0 0.00000000 -1.39250319 0.00000000
|
|
C 6.0 1.20594314 -0.69625160 0.00000000
|
|
C 6.0 1.20594314 0.69625160 0.00000000
|
|
H 1.0 -2.14171677 1.23652075 0.00000000
|
|
H 1.0 -2.14171677 -1.23652075 0.00000000
|
|
H 1.0 0.00000000 -2.47304151 0.00000000
|
|
H 1.0 2.14171677 -1.23652075 0.00000000
|
|
H 1.0 2.14171677 1.23652075 0.00000000
|
|
H 1.0 0.00000000 2.47304151 0.00000000
|
|
$END
|
|
|
|
|