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35 lines
738 B
35 lines
738 B
2 years ago
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#
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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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0.000000032388
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-0.000000102541
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-0.000000763597
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-0.000003308408
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0.000000004450
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0.000000308164
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0.000001199332
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-0.000000317313
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-0.000002946085
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0.000001067030
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0.000002883601
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0.000001354652
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0.000001009657
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-0.000002468198
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0.000002046866
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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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