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27 lines
514 B
27 lines
514 B
2 years ago
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#
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# Number of atoms
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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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