GAMESS

B3LYP Transition Structure Optimization (calculating Hessian)

Basis Set: 6-31G*

 $CONTRL SCFTYP=RHF RUNTYP=SADPOINT UNITS=ANGS $end
 $SYSTEM TIMLIM=600000 MEMORY=25000000 $END
 $STATPT NSTEP=1000 HESS=CALC $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