***,h2o properties geometry={o;h1,o,r;h2,o,r,h1,theta} !Z-matrix geometry input r=1 ang !bond length theta=104 !bond angle gexpec,dm,qm !global request of dipole and quadrupole moments hf !do scf calculation {multi;wf;state,2 !do full-valence CASSCF natorb,state=1.1 !compute natural orbitals for state 1.1 natorb,state=2.1} !compute natural orbitals for state 2.1