40
x2-4-HOOC-Ph-N2-OTf-v2_RB3LYP-aug-cc-pVDZ-Opt
 C         4.040236995070     -0.044985622760     -0.339939429427
 C         3.925916231510      0.950499350030      0.643948020991
 C         4.983447500271      1.787371923636      1.052494901923
 C         6.212880836161      1.609544510179      0.432417835875
 C         6.364504970871      0.624574431589     -0.560766146161
 C         5.287078121092     -0.191367290071     -0.939312686714
 H         3.178663315207     -0.662599738575     -0.588232951108
 H         4.836232651605      2.541630455164      1.823215839821
 H         7.057548397395      2.232561105075      0.716347316841
 H         5.441895247845     -0.945772376230     -1.708465566445
 N         2.699918823602      1.155159922064      1.276187502606
 N         1.768797447438      1.407828656530      1.830787456750
 S        -0.098710564256     -0.987747264853      0.380596736590
 O        -0.461500840092      0.435607756714      0.719557785304
 O        -1.025590651641     -1.620266075531     -0.619142440105
 O         1.367058422312     -1.206412922629      0.149166079504
 C        -0.444777908075     -1.942401671858      1.977801565202
 F        -1.743372363145     -1.818551786315      2.311437240233
 F         0.305035218649     -1.445675479844      2.978696612665
 F        -0.159726590748     -3.240526471468      1.824308814181
 H        -2.559001720613      0.104317773640     -0.250915018180
 C        -3.609395708981      0.169973303626     -0.531344532023
 C        -4.211475248747     -0.816685589592     -1.328997878149
 C        -4.423159867866      1.222644355911     -0.119545149168
 C        -5.564502665178     -0.801987419287     -1.728754465734
 C        -5.774155247486      1.271341226095     -0.496596310296
 H        -4.000133757428      2.007949707748      0.502200854134
 C        -6.340370291082      0.262377669623     -1.297820351330
 H        -5.975332070720     -1.596842649076     -2.348334499486
 H        -7.391681730997      0.331333050783     -1.571025343076
 N        -3.448420981723     -1.892665892564     -1.771787141876
 N        -2.896190312189     -2.774654050742     -2.160191642760
 C         7.680804546443      0.402129902923     -1.257421901906
 O         7.841169711146     -0.427334326637     -2.120818840493
 O         8.644804502187      1.230122840253     -0.807485154581
 H         9.461397771815      1.031598484627     -1.296444126149
 C        -6.680641627961      2.394271536083     -0.066832147523
 O        -7.846047062382      2.458458587429     -0.380037255520
 O        -6.045433895633      3.304368561952      0.696515733111
 H        -6.688369603676      3.993011516358      0.936730682480
