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47 lines
1.5 KiB
47 lines
1.5 KiB
2 years ago
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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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----------------------------------
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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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---------------------------------------------
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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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----------------------
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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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-----------------------
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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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--------------------------
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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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