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74 lines
1.8 KiB
74 lines
1.8 KiB
# |
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# Number of atoms |
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# |
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15 |
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# |
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# The current total energy in Eh |
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# |
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-15.814313366040 |
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# |
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# The current gradient in Eh/bohr |
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# |
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0.000093445366 |
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-0.000037800737 |
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0.000096275051 |
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-0.000010073323 |
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-0.000088198644 |
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-0.000211507452 |
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-0.000119959751 |
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-0.000072369051 |
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0.000067753667 |
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-0.000096319713 |
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0.000061047473 |
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0.000209392125 |
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-0.000005836629 |
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0.000099601016 |
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-0.000152648923 |
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-0.000025194460 |
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-0.000007170976 |
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-0.000052903955 |
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-0.000025753319 |
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0.000023389775 |
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-0.000004352513 |
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-0.000035015166 |
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0.000041014721 |
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0.000094162535 |
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0.000040652610 |
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0.000035452112 |
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0.000025317956 |
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0.000072635153 |
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-0.000012646097 |
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0.000007408023 |
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0.000031305419 |
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0.000073594694 |
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-0.000046643386 |
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0.000054142600 |
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0.000014078792 |
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-0.000025462090 |
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0.000029656457 |
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-0.000065370350 |
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-0.000093857042 |
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-0.000032119204 |
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-0.000021523008 |
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0.000072705280 |
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0.000028433961 |
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-0.000043099721 |
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0.000014360724 |
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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 2.3703954 -0.1651194 0.4670557 |
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6 0.6244121 -2.3149509 -0.3431616 |
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6 -2.0569278 -1.2859578 0.0884502 |
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6 -1.7932022 1.6093409 0.2505151 |
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6 0.9572467 2.1759662 -0.4424772 |
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1 4.2547410 -0.3279597 -0.3452135 |
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1 2.5424148 -0.1255682 2.5217455 |
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1 0.9699948 -4.0479168 0.7122810 |
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1 0.9164144 -2.7164515 -2.3442578 |
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1 -2.8470130 -2.0337184 1.8372841 |
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1 -3.3119226 -1.8405746 -1.4465563 |
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1 -2.1702788 2.2491381 2.1728818 |
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1 -3.1105539 2.5739965 -1.0028484 |
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1 1.6415786 3.9116989 0.4268932 |
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1 1.1549780 2.3508701 -2.4877364
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