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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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-5.070544447410 |
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# The current gradient in Eh/bohr |
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# |
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0.000119650149 |
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0.000169097466 |
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0.000010744102 |
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-0.000276673954 |
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0.000068538275 |
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0.000004356294 |
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0.000157023805 |
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-0.000237635741 |
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-0.000015100396 |
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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 2.0038506 -0.1296912 -0.0820590 |
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1 3.8161227 -0.0942715 -0.0798168 |
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1 1.4332302 1.5873057 0.0270438
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