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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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-0.000000830060 |
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-0.000000047076 |
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-0.000000251247 |
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-0.000003174680 |
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-0.000000024468 |
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0.000000097792 |
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0.000001350139 |
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0.000002742556 |
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0.000001438539 |
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0.000001288353 |
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-0.000002579840 |
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0.000001739028 |
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0.000001366248 |
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-0.000000091173 |
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-0.000003024112 |
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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 2.0434415 0.0143618 -0.1089775 |
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1 4.0884288 0.0143616 -0.1089783 |
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1 1.3617823 -1.6987160 -0.9936655 |
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1 1.3617815 1.6370645 -1.1501996 |
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1 1.3617860 0.1047378 1.8169372
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