B3LYP Geometry Optimization
Basis Set: 6-31G*
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE UNITS=ANGS $end
$SYSTEM TIMLIM=600000 MEMORY=25000000 $END
$STATPT NSTEP=1000 $END
$DFT DFTTYP=B3LYP $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$END
$DATA
DFT/6-31G*
C1
C 6.0 -0.55425 0.26820 0.00000
C 6.0 -1.89375 0.26820 0.00000
H 1.0 -2.46325 -0.67590 0.00000
H 1.0 -2.46325 1.21220 0.00000
H 1.0 0.01525 1.21220 0.00000
C 6.0 0.23190 -1.03505 0.00000
H 1.0 1.05485 -0.97420 0.75563
H 1.0 -0.45095 -1.88253 0.25967
H 1.0 0.66973 -1.20651 -1.01530
$END
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