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46 lines
1.5 KiB
46 lines
1.5 KiB
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SUBSYSTEM : 1 |
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1 2 3 4 |
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LOCALIZATION REGION : 1 |
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1 |
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EIGENVALUES [Eh] AND OCCUPANCIES |
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-0.7036160455 2.0000000000 |
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-0.3813750064 2.0000000000 |
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-0.3813734945 2.0000000000 |
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-0.2634751222 2.0000000000 |
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0.3725047451 0.0000000000 |
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0.3725175619 0.0000000000 |
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0.6372862815 0.0000000000 |
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MULLIKEN POPULATIONS AND NET ATOMIC CHARGES |
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1 5.6844847252 -0.6844847252 |
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2 0.7718389471 0.2281610529 |
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3 0.7718390408 0.2281609592 |
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4 0.7718372868 0.2281627132 |
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DIPOLE MOMENT [a.u.] |
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x y z |
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0.1582655989 0.2744548179 0.3536203431 |
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NORM : 0.4747849976 |
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DIPOLE MOMENT [Debye] |
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x y z |
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0.4022710243 0.6975945594 0.8988132521 |
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NORM : 1.2067830826 |
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ENERGY CONTRIBUTION [Eh] |
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ENERGY H0 = -3.6070316761 |
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ENERGY SCC = 0.0063050869 |
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ENERGY 3RD = -0.0031791605 |
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TOTAL ELECTRONIC ENERGY = -3.6039057496 |
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REPULSIVE ENERGY = 0.0701677042 |
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TOTAL ENERGY = -3.5337380454
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