21
4-BrPhN2~OTf_UB3LYP-aug-cc-pVDZ-Opt
 C         1.046473924241     -0.187714634878      0.115039383991
 C         0.977229977651      1.210461038932      0.003129977951
 C         2.106588844412      2.041297553666     -0.111093641751
 C         3.356844156389      1.439380947445     -0.129418804533
 C         3.448431059982      0.041660601765     -0.022678886759
 C         2.311890396414     -0.767476447168      0.101619298977
 H         0.120273017326     -0.759750260219      0.228923752309
 H         1.999610790333      3.121460164595     -0.191692816673
 H         4.255110038336      2.045255221351     -0.223808314256
 H         2.409817512467     -1.847590687416      0.187490957057
 N        -0.271746783503      1.818868707856      0.002523972897
 N        -1.306243971472      2.233900627332     -0.069161675359
 S        -2.766013009205     -0.618634484926     -0.442069665534
 O        -2.499477853017      0.598665037140     -1.311549409672
 O        -3.010195648480     -1.884766947840     -1.178179617082
 O        -1.806639736434     -0.694229718747      0.725510649905
 C        -4.416065283487     -0.202275095415      0.390934145097
 F        -5.384181374669     -0.056258793924     -0.527587715471
 F        -4.311103073597      0.951614096036      1.085410864553
 F        -4.773711201719     -1.176938392474      1.242965318710
 Br        5.166008218031     -0.767228533112     -0.043307774357
