H2O-pos-1.xyz 976 Bytes
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       3
 i =        2, E =       -17.1941015290
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4618486015        2.2314871691       11.3335607388
  H        11.9990227122        1.5776813026       10.0384213366
       3
 i =        4, E =       -17.2097667733
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4962705528        2.2308411983       11.3355758433
  H        11.9975151486        1.5746309898       10.0054430868
       3
 i =        6, E =       -17.2097743229
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4958168364        2.2307249171       11.3354322532
  H        11.9975556812        1.5748088251       10.0062793864
       3
 i =        7, E =       -17.2097782066
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4958164689        2.2307248873       11.3354322515
  H        11.9975558616        1.5748085240       10.0062792262