34
x2-4-Br-Ph-N2-OTf-v2_RB3LYP-aug-cc-pVDZ-Opt
 C        -3.945559814598      0.043061108543     -0.283683276109
 C        -3.808662874162     -0.488565198977      1.011455042711
 C        -4.864141076874     -1.103460509963      1.719025085965
 C        -6.098662461878     -1.186936410028      1.095855909132
 C        -6.257426851262     -0.663635647462     -0.201082247348
 C        -5.193713463215     -0.054341318840     -0.885539709279
 H        -3.091651091043      0.517182289500     -0.765682067249
 H        -4.710734857482     -1.499124802817      2.721520998474
 H        -6.937659442111     -1.653378864338      1.607736785568
 H        -5.342957290385      0.346385439023     -1.885906893503
 N        -2.583765312662     -0.424743208687      1.656226350130
 N        -1.643370117139     -0.432219666242      2.254685639577
 S         0.186754158037      1.291350018323     -0.036448544456
 O         0.605278528784      0.181626913560      0.893488907373
 O         1.136099067852      1.504541677270     -1.181160771934
 O        -1.272357876760      1.281499577925     -0.384491543868
 C         0.382425696428      2.859109997192      1.005791981956
 F         1.662630825446      2.988118732765      1.402666313478
 F        -0.399830884187      2.783319931534      2.098656416225
 F         0.037601112451      3.943070072935      0.300506560292
 H         2.700185460841      0.188349762924     -0.040866297722
 C         3.764608456302      0.048512029268     -0.227717088028
 C         4.393201650598      0.637673105050     -1.341078298939
 C         4.558225599125     -0.712786620735      0.620400596096
 C         5.767724230131      0.494044118959     -1.631818641967
 C         5.927232927221     -0.869302076604      0.351721304204
 H         4.109645946320     -1.182193835684      1.493283506052
 C         6.534581323035     -0.270407014196     -0.768539405966
 H         6.207995484735      0.970581109023     -2.505905912338
 H         7.597624248984     -0.404927851118     -0.956357865865
 N         3.648890838237      1.405771207937     -2.217393825095
 N         3.101391279465      2.031976109078     -2.956447004681
 Br       -7.946587300094     -0.784405699626     -1.036119978215
 Br        6.986883879860     -1.907444475493      1.519417975330
