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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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-4.175218519970 |
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# |
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# The current gradient in Eh/bohr |
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# |
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-0.000000733096 |
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-0.000000718518 |
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0.000000020579 |
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0.000099514185 |
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0.000000241014 |
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-0.000000088710 |
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-0.000033024105 |
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-0.000054585621 |
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0.000075974379 |
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-0.000032878360 |
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-0.000038400839 |
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-0.000085447395 |
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-0.000032878624 |
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0.000093463963 |
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0.000009541147 |
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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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