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22 lines
402 B
22 lines
402 B
# |
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# Number of atoms |
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# |
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2 |
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# |
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# The current total energy in Eh |
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# |
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-7.906649846780 |
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# The current gradient in Eh/bohr |
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# |
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0.013068499674 |
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-0.000000000007 |
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-0.000000000001 |
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-0.013068499674 |
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0.000000000007 |
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0.000000000001 |
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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 1.9411149 -0.1746107 -0.0166863 |
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8 4.2114933 -0.1746107 -0.0166863
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