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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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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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