!The input file for UHF 6-31G* O2 calculation is listed below: $CONTRL SCFTYP=UHF RUNTYP=OPTIMIZE COORD=ZMT MULT=3 UNITS=BOHR $END $STATPT OPTTOL=1E-5 $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=0 POLAR=POPLE $END $DATA O2 (this is the title card) DNH 4 O O 1 2.074 $END