$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE COORD=ZMT MULT=1 ICHARG=0 DFTTYP=B3LYP MOLPLT=.FALSE. PLTORB=.FALSE. $END $SYSTEM TIMLIM=2879 MWORDS=250 $END $STATPT OPTTOL=0.0005 NSTEP=999 IHREP=0 $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=0 NFFUNC=0 $END $SCF DIRSCF=.T. $END $GUESS GUESS=HUCKEL $END $DATA Ethane Molecule C1 C C 1 CC_DIST F 1 CH_DIST 2 HCC_ANGLE H 1 CH_DIST 2 HCC_ANGLE 3 TORS1 H 1 CH_DIST 2 HCC_ANGLE 4 TORS2 F 2 CH_DIST 1 HCC_ANGLE 3 TORS3 H 2 CH_DIST 1 HCC_ANGLE 4 TORS3 H 2 CH_DIST 1 HCC_ANGLE 5 TORS3 CC_DIST = 1.51050 CH_DIST = 1.09376 HCC_ANGLE = 109.4712 TORS1 = -120.0000 TORS2 = -120.0000 TORS3 = !changeme $END