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87 lines
2.1 KiB
87 lines
2.1 KiB
2 years ago
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#
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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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