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Gamess:

 $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



Emilio San Fabian 2007-05-29