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