B3LYP IRC
Basis Set: 6-31G*
!
!
$CONTRL SCFTYP=RHF MAXIT=50 RUNTYP=irc UNITS=ANGS $end
$SYSTEM TIMLIM=600000 MEMORY=25000000 $END
$STATPT NSTEP=1000 HESS=READ $END
$DFT DFTTYP=B3LYP $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$IRC PACE=GS2 SADDLE=.TRUE. TSENGY=.TRUE.
NPOINT=90 EVIB=0.005 $END
$GUESS GUESS=HUCKEL $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
$HESS
ENERGY IS -352.2568972570 E(NUC) IS 383.8329710673
1 1 4.16070196E-01 7.56404102E-02-2.62606619E-02-2.94219553E-01-5.60747782E-02
1 2 4.44330161E-03-5.32180780E-02-2.77994722E-02 2.83168461E-02 6.59617707E-03
1 3 1.03591815E-02-3.21465382E-03 5.85361832E-04 1.19050376E-02-5.16549658E-03
1 4-4.50001080E-02-1.58236147E-03 6.98958861E-03 1.16841944E-03 2.88888520E-03
1 5 7.21550564E-03 1.52798036E-03 1.74789529E-03-1.35285941E-03-3.38642953E-04
1 6-8.37935469E-04 1.11863405E-03-3.14968621E-04 6.69087748E-04 1.01442526E-03
1 7-5.39586383E-04 2.63283372E-04 2.13685011E-03-1.52263039E-02-2.37804066E-02
...
...
...
...
$end
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