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26 lines
514 B
26 lines
514 B
# |
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# Number of atoms |
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# |
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3 |
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# |
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# The current total energy in Eh |
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# |
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-10.306829455250 |
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# |
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# The current gradient in Eh/bohr |
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# |
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-0.042660634499 |
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-0.000000000306 |
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0.000000001629 |
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-0.000000242791 |
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0.000000000542 |
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-0.000000002879 |
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0.042660877290 |
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-0.000000000236 |
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0.000000001251 |
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# |
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# The atomic numbers and current coordinates in Bohr |
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# |
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8 2.0516285 0.0008882 0.1843806 |
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6 4.2499940 0.0008882 0.1843806 |
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8 6.4483597 0.0008882 0.1843806
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