SUBSYSTEM : 1 ------------------ 1 2 3 4 5 6 7 8 LOCALIZATION REGION : 1 ---------------------------- 1 EIGENVALUES [Eh] AND OCCUPANCIES ---------------------------------- -0.8694543804 2.0000000000 -0.7703436850 2.0000000000 -0.7422412650 2.0000000000 -0.5120001699 2.0000000000 -0.4543937810 2.0000000000 -0.4441223873 2.0000000000 -0.4008077920 2.0000000000 -0.3819050338 2.0000000000 -0.3345303451 2.0000000000 -0.2728611339 2.0000000000 -0.2361562827 2.0000000000 -0.2079717393 2.0000000000 0.0481986188 0.0000000000 0.3646761444 0.0000000000 0.4053694026 0.0000000000 0.4845199670 0.0000000000 0.5028394970 0.0000000000 0.7898343790 0.0000000000 0.9273568986 0.0000000000 1.2077159260 0.0000000000 MULLIKEN POPULATIONS AND NET ATOMIC CHARGES --------------------------------------------- 1 3.2805713384 0.7194286616 2 6.6870703752 -0.6870703752 3 5.4947273490 -0.4947273490 4 5.4947261272 -0.4947261272 5 0.7409139883 0.2590860117 6 0.7805381755 0.2194618245 7 0.7409145108 0.2590854892 8 0.7805381356 0.2194618644 DIPOLE MOMENT [a.u.] ---------------------- x y z -0.1369117395 -1.8941191154 0.0000000000 NORM : 1.8990608331 DIPOLE MOMENT [Debye] ----------------------- x y z -0.3479949281 -4.8143705396 0.0000000000 NORM : 4.8269311330 ENERGY CONTRIBUTION [Eh] -------------------------- ENERGY H0 = -11.7278185382 ENERGY SCC = 0.0475480353 ENERGY 3RD = -0.0075077736 TOTAL ELECTRONIC ENERGY = -11.6877782766 REPULSIVE ENERGY = 0.3479008717 TOTAL ENERGY = -11.3398774049