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34 lines
738 B
34 lines
738 B
# |
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# Number of atoms |
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# |
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5 |
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# |
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# The current total energy in Eh |
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# |
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-4.175218519960 |
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# |
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# The current gradient in Eh/bohr |
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# |
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-0.000001468287 |
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-0.000001452748 |
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-0.000001409928 |
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0.000099625376 |
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0.000000596936 |
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0.000000170656 |
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-0.000032985992 |
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-0.000054178347 |
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0.000076588754 |
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-0.000032654559 |
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-0.000038682622 |
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-0.000084843552 |
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-0.000032516537 |
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0.000093716782 |
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0.000009494069 |
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# |
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# The atomic numbers and current coordinates in Bohr |
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# |
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6 1.9696099 -0.1033438 -0.1365649 |
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1 4.0145972 -0.1033340 -0.1365671 |
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1 1.2879566 -1.2234273 1.4327440 |
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1 1.2879485 -0.9023595 -1.8912376 |
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1 1.2879498 1.8157567 0.0488109
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