40
x2-2-HOOC-Ph-N2-OTf-v1_RB3LYP-aug-cc-pVDZ-Opt
 C        -3.827064649650     -0.463964996971      1.369955675740
 C        -4.166868219478      0.190000138618      0.178326906455
 C        -5.348628459249      0.949559631388      0.002210316173
 C        -6.205577945125      1.036925444941      1.097134883206
 C        -5.893301213722      0.393223124810      2.304718502129
 C        -4.717834324968     -0.348851129265      2.439807632026
 H        -2.898196155584     -1.038730346631      1.422941643932
 H        -7.123566055922      1.612259740117      1.001809295690
 H        -6.582009194418      0.475657125423      3.145242054385
 H        -4.483732004916     -0.848348547843      3.378879509923
 N        -3.262388959357      0.042566545986     -0.877788872387
 N        -2.468494772531     -0.145169372642     -1.631080550823
 S         0.018350134481     -1.437630939327      0.317880938874
 O        -0.079209508480     -0.085246945709     -0.349539039038
 O         1.131506252702     -1.534638463716      1.322561495077
 O        -1.303923265460     -2.003953332491      0.743972196980
 C         0.565517864816     -2.595640071830     -1.079164215971
 F         1.760816163895     -2.188539016278     -1.564107873604
 F        -0.327750694612     -2.575870560788     -2.080750957928
 F         0.693804384125     -3.849851083678     -0.631831015743
 H         3.116271867631     -1.422754888972      0.835784266182
 C         4.009609933130     -0.867241300815      0.543464950966
 C         3.957243354045      0.531411390529      0.479372722424
 C         5.219624849988     -1.479124468705      0.209316340799
 C         5.050210216601      1.346907895755      0.100207347536
 C         6.319565108471     -0.707550597154     -0.172290025167
 H         5.292162428696     -2.565045368361      0.247708042440
 C         6.235621169140      0.692581096784     -0.227101319387
 H         7.258801805950     -1.194882483824     -0.432765249972
 H         7.097955916871      1.284072528357     -0.525993785676
 N         2.735000564880      1.110593423193      0.831693533888
 N         1.716005263456      1.433107569574      1.130682014472
 C         4.904196377265      2.833558092279      0.065208245510
 O         3.872650976083      3.399304539225      0.361625308297
 O         6.026515098005      3.454504080015     -0.323189055075
 H         5.860852501100      4.412880038547     -0.321948491115
 C        -5.631918528615      1.614304353301     -1.306176364462
 O        -4.878910816690      1.546592822037     -2.254603765802
 O        -6.794837613874      2.281186808559     -1.305769494081
 H        -6.914969848678      2.683737525562     -2.183003746872
