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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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-4.175218519980 |
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# |
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# The current gradient in Eh/bohr |
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# |
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-0.000000408709 |
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-0.000000341181 |
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-0.000000003239 |
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-0.000003240340 |
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0.000000142461 |
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-0.000000050001 |
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0.000001145952 |
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0.000001906967 |
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-0.000002511868 |
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0.000001237903 |
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0.000001306725 |
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0.000002824023 |
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0.000001265194 |
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-0.000003014973 |
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-0.000000258915 |
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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 1.9735191 0.1551682 0.0678978 |
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1 4.0185060 0.1551840 0.0678980 |
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1 1.2918650 -0.9719763 1.6321424 |
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1 1.2918649 -0.6359402 -1.6903579 |
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1 1.2918469 2.0734103 0.2619089
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