***,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 hf !do scf calculation property !call property program orbital !read scf orbitals density !read scf density matrix dm !compute dipole moments and print orbital contributions qm !compute quadrupole moments and print orbital contributions {multi;wf;state,2;dm !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 {property !call property program orbital,state=1.1 !read casscf natural orbitals for state 1.1 density,state=1.1 !read casscf density matrix for state 1.1 dm !compute dipole moments and print orbital contributions qm} !compute quadrupole moments and print orbital contributions {property !call property program orbital,state=2.1 !read casscf natural orbitals for state 2.1 density,state=2.1 !read casscf density matrix for state 2.1 dm !compute dipole moments and print orbital contributions qm} !compute quadrupole moments and print orbital contributions