! GAMESS input ! Generated by Molby at Sat Oct 19 23:20:39 +0900 2013 ! Basis set: PM3 ! Finding the half-chair TS from the guessed structure $CONTRL COORD=UNIQUE EXETYP=RUN ICHARG=0 ICUT=20 INTTYP=HONDO ITOL=30 MAXIT=200 MOLPLT=.T. MPLEVL=0 MULT=1 QMTTOL=1e-08 RUNTYP=SADPOINT SCFTYP=RHF UNITS=ANGS $END $SCF CONV=1.0E-06 DIRSCF=.T. FDIFF=.T. DAMP=.T. $END $STATPT NSTEP=400 OPTTOL=1.0E-06 HESS=CALC HSSEND=.T. $END $SYSTEM MEMDDI=0 MWORDS=16 TIMLIM=50000 $END $GUESS GUESS=HUCKEL $END $BASIS GBASIS=PM3 NGAUSS=3 $END $DATA cyclohexane-6b C1 0 C1 6 -0.440024 -0.210400 0.104145 H11 1 -0.809473 0.017636 -0.916383 H12 1 -0.826384 -1.226187 0.321402 C2 6 1.081270 -0.295380 0.063160 H21 1 1.399414 -1.271651 0.481827 H22 1 1.419185 -0.309346 -0.991958 C3 6 1.803442 0.810402 0.805566 H31 1 1.762935 1.758082 0.232617 H32 1 2.878875 0.562976 0.896711 C4 6 1.181161 1.004526 2.173890 H41 1 1.153643 0.042302 2.722444 H42 1 1.798385 1.685607 2.791019 C5 6 -0.214651 1.570288 2.011984 H51 1 -0.137131 2.613357 1.643340 H52 1 -0.702926 1.647597 3.004053 C6 6 -1.102943 0.763536 1.075315 H61 1 -1.834208 0.197102 1.678697 H62 1 -1.712259 1.480505 0.483357 $END