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299 lines
7.9 KiB
299 lines
7.9 KiB
2 years ago
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#
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# Number of atoms
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#
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71
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#
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# The current total energy in Eh
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#
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-106.196831730670
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#
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# The current gradient in Eh/bohr
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#
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0.000674227956
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0.000680444598
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-0.000621186098
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0.001616919200
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0.000452590030
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0.001106420163
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-0.000331875650
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-0.003766368988
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-0.000920006064
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0.000552182022
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0.001510645235
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0.001497012134
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0.001155354300
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-0.001532226013
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0.000984783012
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-0.000568179895
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-0.000046601034
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-0.000517010439
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-0.000061055401
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0.000795138662
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-0.001331170225
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0.000264848844
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0.001060222727
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0.002361365830
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0.000692250217
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-0.002344109916
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-0.000208407174
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-0.000841845562
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0.000888569825
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0.002135620281
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-0.000492952695
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0.000622951310
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-0.000916780243
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0.000890703542
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0.000543161148
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-0.000353464846
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-0.000629810546
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-0.002423559792
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0.000239437400
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-0.001383784608
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0.001029843702
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0.002088063072
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0.001297200269
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0.000232855919
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-0.001369415920
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-0.001538861413
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-0.000406800302
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0.001953764316
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-0.001423170738
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-0.000299736581
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-0.002010535112
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0.001221807696
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0.000320479951
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0.001462345388
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-0.000573103651
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-0.001567618653
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-0.001919534563
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-0.001275903593
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0.001911570932
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-0.001203076478
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0.000852740021
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-0.000809414147
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0.002033476622
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-0.000840225924
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0.000711748649
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-0.002846580877
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0.000327778682
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-0.000483676034
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0.001697544033
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-0.000329215074
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0.000453413512
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-0.002234600124
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0.000039347681
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-0.000373354707
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0.001630186534
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-0.000554000242
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0.000240485021
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-0.001568734425
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0.001591999708
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0.000304688525
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-0.000271873765
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-0.001147353652
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-0.000114076198
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0.000329494468
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0.000666711916
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0.000260413582
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-0.001310991848
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-0.000272557884
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-0.000201021748
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0.000219282328
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-0.000185675804
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0.000201365226
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-0.000355359878
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0.000469259216
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0.000236371437
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-0.000094750991
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-0.000670098056
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-0.000382643905
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0.000653453990
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-0.000106180509
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0.002808074660
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0.001252724466
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0.000241209149
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-0.000002837353
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0.000305548635
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0.000267522340
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-0.000010442664
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0.000150849711
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-0.000487198141
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-0.000251280421
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0.000280259036
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0.000258960633
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0.000378830486
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-0.000158373267
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0.000176347289
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0.000140295005
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-0.000116005045
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0.000215869330
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0.000011474622
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0.000098099163
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0.000110930373
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-0.000185380719
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0.000283172717
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-0.000435356264
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0.000093839187
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-0.000370892491
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0.000168091211
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0.000138285114
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-0.000185785903
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0.002481785016
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0.001203829079
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-0.001062727571
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0.002480644873
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0.000269609705
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0.001509367765
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0.000394551009
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-0.001109718451
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-0.000040711253
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0.000774378703
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-0.000617269228
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0.000317011161
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-0.000120474272
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0.001477502339
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0.000894005337
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0.000654745008
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-0.000639647752
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0.000706281819
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0.000319539640
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0.000553662910
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0.001229862639
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0.001511780954
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-0.000871744005
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0.000565687802
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0.000300550028
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0.000524559535
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0.001041233511
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-0.000005920964
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-0.000019088603
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0.001079955000
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0.000489413086
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-0.001626088079
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-0.000745379269
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-0.000667113572
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0.000127697979
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0.000996572235
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-0.000910573302
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-0.001313144674
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0.000644173881
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-0.000338135533
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-0.000904375066
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0.000659953845
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-0.000348241768
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-0.000150943133
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0.001548975949
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-0.000457891780
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0.000640386799
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0.000764492375
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-0.000608245787
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-0.000863288259
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0.000964407254
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-0.002625852378
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-0.000664439863
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0.000984196489
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-0.002623847741
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-0.000550082411
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-0.001080096568
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-0.000183001346
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-0.000726152499
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-0.000721430853
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-0.000907216317
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0.000545642701
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-0.000946654513
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-0.000531366740
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0.000807431985
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-0.000409195783
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-0.000478822589
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-0.000326310394
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-0.001325318294
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-0.000182611548
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0.001001948384
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-0.002754299389
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-0.000115345797
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0.000694234257
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-0.002772804129
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0.000229660758
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0.000697944269
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-0.002825157839
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0.002164757283
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0.000898137312
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-0.001549300120
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-0.000301001215
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0.000113095273
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0.000448530991
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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 11.2976954 -5.0017672 8.4371308
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6 11.0509311 -4.0792889 6.1090126
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6 13.1540058 -2.6430107 4.8625477
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6 13.1597995 -2.8777150 1.9936868
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6 15.1546219 -1.1263409 0.8637619
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6 17.6203873 -1.0170415 2.3000566
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6 19.6564325 0.2491804 1.2241563
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6 19.3913950 1.5060812 -1.3092213
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6 21.2541549 3.6794332 -1.5635075
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6 23.9337083 2.7129031 -1.1910463
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6 24.2045614 1.4245254 1.3293362
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6 26.5115020 1.2866485 2.5048470
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6 28.8489214 2.3977280 1.3144035
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6 31.2520199 1.0766343 2.1982040
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6 31.3449754 0.9087994 5.0205233
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6 33.5472880 1.1850790 6.3640989
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6 33.5637083 0.9112333 8.9901628
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6 31.4207001 0.1818695 10.2586412
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6 31.3458939 -0.0462455 13.0844216
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6 29.6808842 -2.2555045 13.8892542
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6 27.1271596 -2.1300246 12.6595943
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6 25.0168125 -2.9903880 13.8426831
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6 22.6404610 -3.1071390 12.5965218
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6 20.4742185 -3.9238279 13.8245708
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6 18.1716319 -4.1394626 12.5523201
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6 15.9418606 -4.9688687 13.7721626
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6 13.7360138 -5.2207298 12.4684839
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6 13.6244071 -4.6908479 9.8573353
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6 15.7769574 -3.8755586 8.6190088
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6 18.0646532 -3.5590489 9.9264230
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6 20.2407107 -2.6461696 8.6668692
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6 20.0799929 -1.8191309 6.0801622
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6 17.8425748 -2.0751015 4.7116232
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6 15.7113081 -3.6024583 5.7981547
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6 22.2124751 -0.6888503 4.9315975
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6 22.0130884 0.3363498 2.4696658
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6 24.5556623 -0.6063741 6.2267317
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6 26.7219958 0.2671703 4.9788244
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6 29.0871413 0.3008503 6.2918244
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6 29.1697686 -0.2476772 8.8963453
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6 26.9775884 -1.2326491 10.1232524
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6 24.7063874 -1.4311708 8.7885134
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6 22.5113334 -2.3977291 9.9982805
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1 9.7544856 -5.9693088 9.3617779
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1 9.2937198 -4.2368022 5.0804643
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1 12.9540855 -0.6329911 5.3637331
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1 11.3092812 -2.3929766 1.2167501
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1 13.5614090 -4.8376943 1.4810634
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1 14.3795316 0.7942325 0.8073748
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1 15.5208897 -1.6953762 -1.0872227
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1 17.4763398 2.2249853 -1.5583675
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1 19.7377362 0.1183421 -2.8070845
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1 21.0684044 4.5652009 -3.4182204
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1 20.8372925 5.1036746 -0.1277104
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1 24.3986179 1.3752891 -2.7023864
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1 25.2451783 4.2975782 -1.3228111
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1 28.9498742 4.4037633 1.8249291
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1 28.7473058 2.2707274 -0.7395327
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1 31.2780246 -0.8490839 1.4348896
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1 32.9135704 2.0609555 1.4716791
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1 35.2831294 1.6431850 5.3896627
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1 35.2927237 1.2488418 10.0242375
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1 30.5604894 1.7082233 13.8570036
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1 33.2523021 -0.2666997 13.8417996
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1 30.5846345 -4.0249842 13.3013778
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1 29.4863693 -2.3052609 15.9426435
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1 25.1198110 -3.6551926 15.7728153
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1 20.5674127 -4.4160414 15.8055454
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1 16.0297784 -5.4105727 15.7642288
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1 12.0384136 -5.8504567 13.4144756
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1 15.9384454 -5.5454457 5.0555804
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