$contrl scftyp=rhf DFTTYP=B3LYP runtyp=optimize icharg=0 nzvar=3 $end $system mwords=5 timlim=30 $end $basis gbasis=accd $end $guess guess=huckel $end $data Molecula h2o. Base 3-21G C1 O 8 0.00000 0.00000 0.00000 H 1 0.922641 0.652406 0.00000 H 1 -0.922641 0.652406 0.00000 $end $zmat izmat(1)=1,1,2, 1,1,3, 2,1,2,3 $end