48 lines
1.0 KiB
Plaintext
48 lines
1.0 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
|
||
|
|
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
|