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86 lines
2.1 KiB
86 lines
2.1 KiB
# |
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# Number of atoms |
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# |
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18 |
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# |
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# The current total energy in Eh |
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# |
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-25.474385516520 |
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# |
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# The current gradient in Eh/bohr |
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# |
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-0.000136215505 |
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-0.000372377899 |
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0.000001125693 |
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-0.000132249935 |
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0.000376634673 |
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0.000002669203 |
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0.000357078532 |
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-0.000224212188 |
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0.000007912916 |
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-0.000003964442 |
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0.000017074061 |
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-0.000008976009 |
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-0.000353164526 |
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-0.000221756001 |
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0.000006723727 |
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0.000135880120 |
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0.000372858276 |
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0.000002848800 |
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0.000131832079 |
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-0.000373743978 |
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0.000001854847 |
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-0.000350246704 |
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0.000220407573 |
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0.000009477425 |
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0.000002173643 |
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-0.000012418889 |
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-0.000013471275 |
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0.000348731937 |
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0.000220360870 |
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0.000011264482 |
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-0.000020605813 |
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-0.000175411648 |
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0.000006625481 |
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-0.000021212117 |
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0.000174448040 |
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0.000000948031 |
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0.000114956161 |
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0.000060577107 |
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-0.000013873284 |
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-0.000115141875 |
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0.000061148015 |
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-0.000002672329 |
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0.000020795481 |
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0.000175133815 |
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0.000005963698 |
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0.000021199049 |
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-0.000175385467 |
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-0.000000735846 |
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-0.000115264276 |
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-0.000061390100 |
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-0.000010707029 |
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0.000115418193 |
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-0.000061946260 |
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-0.000006978532 |
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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 4.5571258 -1.3287702 -0.0053890 |
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6 4.5586789 1.3246830 -0.0046449 |
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6 2.3301840 2.6290412 -0.0054059 |
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6 -0.0043626 1.3419232 -0.0066633 |
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6 -2.3374022 2.6317647 -0.0063895 |
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6 -4.5674083 1.3299860 -0.0071734 |
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6 -4.5689557 -1.3234642 -0.0086870 |
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6 -2.3404501 -2.6278162 -0.0090882 |
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6 -0.0059212 -1.3406585 -0.0078041 |
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6 2.3271077 -2.6305315 -0.0071662 |
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1 6.3357317 -2.3312669 -0.0045097 |
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1 6.3384594 2.3250895 -0.0035117 |
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1 2.3219079 4.6720601 -0.0051436 |
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1 -2.3267515 4.6747709 -0.0055138 |
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1 -6.3460252 2.3324659 -0.0065981 |
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1 -6.3487246 -2.3238910 -0.0095580 |
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1 -2.3321575 -4.6708323 -0.0104583 |
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1 2.3164424 -4.6735365 -0.0081448
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