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35 lines
738 B
35 lines
738 B
2 years ago
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#
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# Number of atoms
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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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