H2O-geometry-pos-1.xyz 1.67 KB
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       3
 i =        1, E =       -17.1547973121
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4175624065        2.2362390825       11.2616392180
  H        11.9271777126        1.5723402996       10.0115089094
       3
 i =        2, E =       -17.1952478380
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4611837365        2.2315454308       11.3332902926
  H        11.9990446426        1.5776159715       10.0384156630
       3
 i =        3, E =       -17.2105811202
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4888432333        2.2313057818       11.3363388157
  H        11.9954084316        1.5758795771       10.0014338600
       3
 i =        4, E =       -17.2111555704
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4964443436        2.2308405984       11.3356275380
  H        11.9974956117        1.5745995415       10.0050279862
       3
 i =        5, E =       -17.2111711743
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4957585748        2.2307147530       11.3354424217
  H        11.9976076309        1.5747583571       10.0062478081
       3
 i =        6, E =       -17.2111712050
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4957992354        2.2307217848       11.3354453760
  H        11.9975767140        1.5747992013       10.0062527771
       3
 i =        7, E =       -17.2111764458
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4957995882        2.2307218433       11.3354453867
  H        11.9975764125        1.5747996320       10.0062529540