40
x2-2-HOOC-4-Br-Ph-N2-OTf-v1_RB3LYP-aug-cc-pVDZ-Opt
 C         3.977273967329     -0.516579121099     -0.548113105311
 C         4.189422733829     -0.161198188123      0.792621576697
 C         5.406189102983      0.384386782480      1.271690542457
 C         6.426529668039      0.572067524736      0.346407392402
 C         6.232403898312      0.223076304038     -1.002631019808
 C         5.020660386438     -0.317387911989     -1.449134707603
 H         3.015210772477     -0.945050075045     -0.847465815301
 H         7.374555408631      0.989674232535      0.674995940645
 H         4.886328079005     -0.586981903649     -2.494796586536
 N         3.127277868904     -0.387560437694      1.662739520428
 N         2.212420066029     -0.605544791265      2.255590708472
 S        -0.030000903036     -1.269090475157     -0.301537555814
 O         0.088562701810     -0.108978988636      0.659289486652
 O        -1.024186126113     -1.038597879144     -1.404676446325
 O         1.286466721028     -1.856571461011     -0.716355568092
 C        -0.819137039471     -2.642174056853      0.739489107648
 F        -2.032751981022     -2.237496337788      1.178547127914
 F        -0.052606690236     -2.919410524163      1.806305241574
 F        -0.978866938977     -3.754663406253      0.014511841890
 H        -3.012183481403     -0.830381490763     -1.096653992692
 C        -3.899218488433     -0.251678963734     -0.828072993671
 C        -3.756114011266      1.100698736889     -0.482103379504
 C        -5.178560764113     -0.800642853082     -0.804869566446
 C        -4.843930298057      1.929716980648     -0.112954266294
 C        -6.270755217843     -0.003668747575     -0.441072942502
 H        -5.319914293102     -1.847027753055     -1.067601194493
 C        -6.107584378207      1.350875044794     -0.096878142857
 H        -6.967282677084      1.953935018437      0.183116728884
 N        -2.462986301492      1.611126988921     -0.529269465813
 N        -1.391423840493      1.895284529085     -0.602688869584
 Br       -8.003633292119     -0.752899771862     -0.408291048732
 Br        7.643972350270      0.491257373701     -2.228720630545
 C         5.560737608968      0.738907352327      2.717822946697
 O         4.670290063528      0.591129625678      3.526822656078
 O         6.775374257971      1.228265983325      3.001757772596
 H         6.807633772909      1.433986642196      3.951923876080
 C        -4.614605281806      3.366024471038      0.239577225835
 O        -3.515314791910      3.877020240168      0.219777259327
 O        -5.745657860198      4.003024940302      0.570433960537
 H        -5.525894772082      4.925826366640      0.785466385111
