      15
 i =       20, E =       -94.9978622725
  C        -0.7351770623        1.1849722967       -0.0262946625
  C        -1.3682961303       -0.0469551951        0.0191382138
  C         0.6697181234        1.2499527672       -0.0750969150
  C         1.4602004377        0.0665054618       -0.0752379137
  O         2.8010428344        0.0747347115       -0.1202051989
  O         2.5682133597        2.5974172405       -0.2031376848
  N         1.2987055945        2.5510465753       -0.1167150503
  O         0.6001031462        3.5702374442       -0.0657303528
  C         0.7916343263       -1.1735469630       -0.0206115400
  C        -0.5950322638       -1.2254839923        0.0229687634
  H        -1.2918995457        2.1186084283       -0.0282309347
  H        -2.4539213258       -0.1012755545        0.0529614501
  H         3.0448039095        1.0553433781       -0.1685761696
  H         1.3989210181       -2.0762151458       -0.0179039106
  H        -1.0911356584       -2.1950506282        0.0604863225
