24
2-HOOCPhN2~OTf_UB3LYP-aug-cc-pVDZ-Water-Opt
 C         1.300009147044      1.266944666204     -0.163390881513
 C         1.948530577054      0.037038002163      0.015988106382
 C         3.353737718082     -0.128402222096     -0.013827273738
 C         4.113175486906      1.016547220024     -0.235746999738
 C         3.493675443796      2.262408285974     -0.419419780567
 C         2.103029806402      2.386610499767     -0.383260503353
 H         0.211369571009      1.338321653701     -0.130452018624
 H         5.196604565583      0.936202993277     -0.265802422261
 H         4.111237758192      3.142530308769     -0.592420910960
 H         1.631256285180      3.356929133897     -0.526889946405
 N         1.115900216391     -1.056507002911      0.228276349146
 N         0.338200047883     -1.830994546003      0.390332438851
 S        -2.604769767501      0.813559116732      0.699064192200
 O        -1.674422743644     -0.135331042528      1.405034288133
 O        -3.743529913403      1.326912993746      1.528544807179
 O        -1.909603793430      1.849071314096     -0.144212967106
 C        -3.457441292824     -0.289749894171     -0.585255826216
 F        -4.131560185358     -1.287974393427      0.018910231150
 F        -2.551554543267     -0.837301813772     -1.419933812718
 F        -4.331165874457      0.424862271545     -1.321198148032
 C         3.960521130762     -1.477729182509      0.187643394931
 O         3.295626846782     -2.477697244501      0.381119322266
 O         5.295993384138     -1.457461948949      0.131186478710
 H         5.626780128680     -2.361989169028      0.269511882281
