SUBSYSTEM : 1 ------------------ 1 2 3 LOCALIZATION REGION : 1 ---------------------------- 1 EIGENVALUES [Eh] AND OCCUPANCIES ---------------------------------- -0.8669675949 2.0000000000 -0.4181147359 2.0000000000 -0.3408983943 2.0000000000 -0.2903243158 2.0000000000 0.3321846316 0.0000000000 0.4987905706 0.0000000000 MULLIKEN POPULATIONS AND NET ATOMIC CHARGES --------------------------------------------- 1 6.7046211251 -0.7046211251 2 0.6476887131 0.3523112869 3 0.6476901618 0.3523098382 DIPOLE MOMENT [a.u.] ---------------------- x y z 0.4660077939 -0.6403035512 0.1560230176 NORM : 0.8071524538 DIPOLE MOMENT [Debye] ----------------------- x y z 1.1844736563 -1.6274892789 0.3965709514 NORM : 2.0515768849 ENERGY CONTRIBUTION [Eh] -------------------------- ENERGY H0 = -4.1259679706 ENERGY SCC = 0.0171789719 ENERGY 3RD = -0.0040003640 TOTAL ELECTRONIC ENERGY = -4.1127893626 REPULSIVE ENERGY = 0.0434672940 TOTAL ENERGY = -4.0693220687