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