H2O-customname-pos-1.xyz 2.86 KB
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       3
 i =        1, E =       -17.1643447508
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4189404412        2.2491702452       11.2652097702
  H        11.9149490419        1.5748472981        9.9693615826
       3
 i =        2, E =       -17.1643578234
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4200101767        2.2468980462       11.2643381000
  H        11.9115895109        1.5703371433        9.9671556911
       3
 i =        3, E =       -17.1643766833
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4233662348        2.2477209582       11.2631307672
  H        11.9069167231        1.5604096790        9.9689943947
       3
 i =        4, E =       -17.1644565615
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4423251455        2.2644837735       11.2309777118
  H        11.8922856584        1.5514786478        9.9754905025
       3
 i =        5, E =       -17.1645203350
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4431348352        2.2577511412       11.2267313861
  H        11.8919233389        1.5518052357        9.9721549140
       3
 i =        6, E =       -17.1646190312
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4736086753        2.2567157451       11.2132013565
  H        11.9047281262        1.5469224568        9.9655629396
       3
 i =        7, E =       -17.1646198446
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4742379375        2.2563137117       11.2125606428
  H        11.9051180271        1.5469372555        9.9662564829
       3
 i =        8, E =       -17.1646203294
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4749724176        2.2565225180       11.2119388324
  H        11.9039582865        1.5481084051        9.9667841313
       3
 i =        9, E =       -17.1646204547
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4752917518        2.2561254118       11.2121163217
  H        11.9031806595        1.5481019598        9.9671120050
       3
 i =       10, E =       -17.1646204237
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4755864059        2.2562726297       11.2125118440
  H        11.9026358443        1.5480115451        9.9673498890
       3
 i =       11, E =       -17.1646204766
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4754906682        2.2560912723       11.2123985687
  H        11.9026556670        1.5480524898        9.9673305122
       3
 i =       12, E =       -17.1646347711
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4754916182        2.2560930719       11.2123996927
  H        11.9026554703        1.5480520836        9.9673307045