H2O-rks-diag-pos-1.xyz 488 Bytes
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       3
 i =        1, E =       -17.1638827717
  O         0.0000004141        0.0000001855       -0.1099295744
  H         0.0000000178       -0.7406066558        0.4944715801
  H         0.0000000190        0.7406068464        0.4944717369
       3
 i =        2, E =       -17.1638839665
  O         0.0000000169        0.0000001909       -0.1091323465
  H         0.0000000562       -0.7415786058        0.4930021571
  H         0.0000000591        0.7415788439        0.4930023132