20
PhN2~OOCCF3_UB3LYP-aug-cc-pVDZ-Water-Opt
 C         4.763206432347     -0.107028064443     -0.122000952818
 C         3.784690651689      0.832941415372     -0.419598755739
 C         2.445602782211      0.432908120789     -0.248080184244
 C         2.042945929260     -0.839288963596      0.198826958704
 C         3.054533628723     -1.749231323793      0.485282258766
 C         4.399740554208     -1.386588331326      0.326446296546
 H         5.812710318931      0.156441022155     -0.239252219520
 H         4.028228803895      1.833533391619     -0.769253294896
 N         1.455497833310      1.354326153397     -0.539024702730
 N         0.657518681654      2.090806240692     -0.771400503102
 H         5.179855792407     -2.111984995870      0.555470584203
 H         2.793310574369     -2.746614513331      0.834256031911
 H         0.978904675293     -1.054005722357      0.299679051414
 O        -2.300799616580     -1.792999380544      0.635364452603
 C        -2.072403321815     -0.637078823803      0.232875761665
 O        -0.986847641918     -0.050734310585      0.005160250477
 C        -3.328010418557      0.263257831635     -0.045937223315
 F        -3.314920503870      1.390488913216      0.722411965728
 F        -3.365710617573      0.679335553062     -1.344648473812
 F        -4.512493129941     -0.350202605829      0.194235338753
