memory 600 mb molecule h2o { O 0 0 0 H 1 0 0 H -0.7 0.7 0 } set reference rhf set basis 6-31g optimize("scf") #E,wfn=energy("scf",return_wfn=True) set normal_modes_write on E,wfn=frequency("scf",return_wfn=True,dertype=1) Fock=wfn.Fa_subset("AO") core.Matrix.save(Fock,"h2o.Fock",append=True,saveLowerTriangle=True,saveSubBlocks=False) #core.Matrix.print_out(Fock) fchk(wfn,"h2o.fchk") molden(wfn,"h2o.molden") #nbo=NBOWriter(wfn) #nbo.write("h2o.47")