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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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0.000000006993 |
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-0.000000060266 |
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-0.000001064609 |
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0.000099422562 |
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0.000000016927 |
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0.000000569180 |
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-0.000032858532 |
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0.000011350835 |
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0.000093029912 |
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-0.000033257240 |
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-0.000086313289 |
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-0.000036569351 |
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-0.000033313784 |
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0.000075005794 |
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-0.000055965133 |
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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 2.0478396 -0.0884206 0.0537831 |
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1 4.0928260 -0.0884211 0.0537789 |
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1 1.3661875 0.1434694 1.9678233 |
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1 1.3661728 -1.8619691 -0.7024075 |
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1 1.3661717 1.4532399 -1.1040510
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