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47 lines
1.0 KiB
47 lines
1.0 KiB
2 years ago
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#
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# Number of atoms
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#
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8
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#
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# The current total energy in Eh
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#
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-14.097128392560
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#
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# The current gradient in Eh/bohr
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#
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-0.000272036323
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0.000402617899
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-0.000244715406
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0.000139642909
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-0.000206679934
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0.000125606780
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-0.000009347899
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-0.000222024078
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0.000134789753
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0.000229724559
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-0.000103957646
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0.000063315900
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0.000012660989
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0.000087321167
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-0.000053009528
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-0.000037090178
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-0.000012623913
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0.000007731580
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-0.000094845978
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0.000034284075
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-0.000020863306
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0.000031291920
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0.000021062431
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-0.000012855774
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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 1.9315514 0.1325507 0.1280453
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8 0.7887842 1.8241781 -0.8996505
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7 0.7520129 -1.8277299 1.3189632
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7 4.5077090 0.0254276 0.1931099
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1 -1.1432841 -1.8439334 1.3288039
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1 1.6883495 -3.2346637 2.1736888
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1 5.4717772 1.4201240 -0.6541824
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1 5.4652006 -1.3710499 1.0415233
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