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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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-4.175218519970
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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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