1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
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$CONTRL SCFTYP=RHF CITYP=TDDFT
DFTTYP=B3LYP $END
$BASIS GBASIS=STO NGAUSS=3 $END
$GUESS GUESS=HUCKEL $END
$TDDFT NSTATE=5 $END
$DATA
divinylbenzene
cnh 2
C 6.0 -1.3939882447 0.2213755683 0.0000000000
C 6.0 -0.4919705715 1.2868407086 0.0000000000
C 6.0 0.8733456137 1.0731470812 0.0000000000
H 1.0 -0.8715846529 2.3007508400 0.0000000000
H 1.0 1.5389282156 1.9253173698 0.0000000000
C 6.0 2.8621079750 -0.5097799325 0.0000000000
H 1.0 3.1070578958 -1.5662206184 0.0000000000
C 6.0 3.8375160019 0.3700444858 0.0000000000
H 1.0 3.6688910549 1.4371664215 0.0000000000
H 1.0 4.8733853301 0.0604752833 0.0000000000
$END
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