12
Name: Benzene, chrg=0, mult=1; E_B3LYP=-232.2063107, E_CCSD(T)=-231.8108502, G_B3LYP(298K)=-232.1322840; G_CCSD(T)(298K)=-231.7368234; NumImFreq=0, PT=-0.0479269
C      -0.737517   -0.000000   -4.140761
C      -1.890254   -0.353645   -3.444460
C       0.415220    0.353645   -3.444460
H      -2.786996   -0.628808   -3.985881
H       1.311962    0.628808   -3.985881
C      -1.890255   -0.353645   -2.052130
C       0.415220    0.353645   -2.052130
H      -2.786996   -0.628808   -1.510708
H       1.311962    0.628808   -1.510708
C      -0.737517    0.000000   -1.355828
H      -0.737517    0.000000   -0.272777
H      -0.737517    0.000000   -5.223813
19
Name: D, chrg=-1, mult=2; E_B3LYP=-440.2592143, E_CCSD(T)=-439.5122288, G_B3LYP(298K)=-440.1459008; G_CCSD(T)(298K)=-439.3989154; NumImFreq=0, PT=-0.0820263
C       0.374160    0.917191   -1.090979
C       0.995802   -0.348457   -0.840276
C       0.630800   -1.096086    0.261075
C      -0.352324   -0.661623    1.178270
C      -0.970084    0.589499    0.928365
C      -0.625018    1.353488   -0.162434
H      -0.624724   -1.260435    2.036964
H       1.746153   -0.705414   -1.527858
H       1.123209   -2.050590    0.421158
H      -1.733137    0.959108    1.605857
H      -1.116830    2.307033   -0.331855
O       2.240776    0.568322   -3.423300
C       1.533656    1.606430   -3.219938
C       1.598707    2.780347   -4.161396
H       2.615046    3.194581   -4.192079
H       1.363624    2.459944   -5.184118
H       0.914458    3.587247   -3.891958
N       0.680611    1.747366   -2.155112
H       0.172087    2.618944   -2.147315
20
Name: I1, chrg=0, mult=2; E_B3LYP=-440.7574787, E_CCSD(T)=-440.0547958, G_B3LYP(298K)=-440.6290478; G_CCSD(T)(298K)=-439.9263650; NumImFreq=0, PT=-0.0788952
C       0.851929   -1.217176   -0.016885
C       0.190537    0.053627    0.438730
C       1.122932    1.230082    0.445004
C       2.426900    1.124155    0.073093
C       2.977575   -0.110015   -0.344584
C       2.160649   -1.264022   -0.383826
H       3.059393    2.003981    0.091534
H       0.227740   -2.101554   -0.055705
H      -0.184610   -0.089898    1.458396
H       0.704997    2.179161    0.757148
H       4.015484   -0.168338   -0.642751
H       2.588670   -2.201731   -0.718705
O      -3.173484    0.310463   -0.936889
C      -2.292739    0.099217   -0.099142
C      -2.623160   -0.437756    1.273743
H      -3.699238   -0.574662    1.338839
H      -2.127162   -1.393840    1.451273
H      -2.299955    0.254139    2.053656
N      -0.995326    0.353970   -0.383350
H      -0.813356    0.660420   -1.330185
20
Name: I2, chrg=0, mult=2; E_B3LYP=-440.7306576, E_CCSD(T)=-440.0332565, G_B3LYP(298K)=-440.6026856; G_CCSD(T)(298K)=-439.9052846; NumImFreq=0, PT=-0.0803325
C      -1.717329   -0.089096   -0.034808
N      -1.166181    1.056700   -0.010549
C      -3.201030   -0.250516    0.069227
H      -3.583663   -0.756213   -0.819923
H      -3.680579    0.718440    0.174686
H      -3.443953   -0.874953    0.931941
O      -1.107451   -1.297749   -0.140916
H      -0.160373   -1.195935   -0.330414
C       1.949229   -0.187658    1.272214
C       2.484224   -0.751146    0.090124
C       0.936298    0.719691    1.230045
H       3.283953   -1.476620    0.145272
H       0.524987    1.136778    2.140670
C       1.955209   -0.371567   -1.166414
C       0.316102    1.178829   -0.060188
H       2.363432   -0.817462   -2.065884
H       0.482729    2.262649   -0.147428
C       0.936983    0.529109   -1.266634
H       0.531396    0.802507   -2.232927
H       2.352935   -0.493404    2.230381
6
Name: MeCN, chrg=0, mult=0; E_B3LYP=-132.7449747, E_CCSD(T)=-132.5395857, G_B3LYP(298K)=-132.7239057; G_CCSD(T)(298K)=-132.5185168; NumImFreq=0, PT=-0.0231102
C       0.491324   -0.008133    0.000319
C      -0.960424    0.015448   -0.000499
N      -2.111115    0.034374   -0.001186
H       0.863458    0.227526    0.997870
H       0.872225    0.729076   -0.707197
H       0.844532   -0.998291   -0.289318
2
Name: OH_rad, chrg=0, mult=2; E_B3LYP=-75.7421054, E_CCSD(T)=-75.6480019, G_B3LYP(298K)=-75.7507087; G_CCSD(T)(298K)=-75.6566051; NumImFreq=0, PT=-0.0048351
O      -0.681855   -0.462744    1.535629
H      -0.681855    0.462744    1.854276
20
Name: P, chrg=1, mult=1; E_B3LYP=-440.5925211, E_CCSD(T)=-439.8833294, G_B3LYP(298K)=-440.4616832; G_CCSD(T)(298K)=-439.7524916; NumImFreq=0, PT=-0.0787174
C       0.848027    1.479413   -0.516228
C       1.625550    0.278236   -0.132621
C       1.017066   -0.785121    0.452448
C      -0.387059   -0.788567    0.600504
C      -1.195891    0.246776    0.132300
C      -0.614986    1.324053   -0.484314
H      -0.854942   -1.643248    1.074366
H       1.027066    2.160947    0.350100
H       2.698427    0.317368   -0.272671
H       1.590873   -1.637546    0.788413
H      -2.270680    0.177697    0.221357
H      -1.207027    2.144339   -0.867433
O       0.038269    0.846804   -2.972943
C       0.882765    1.738711   -2.901455
C       1.476731    2.399354   -4.113475
H       2.029193    1.647051   -4.678778
H       0.666840    2.766492   -4.743931
H       2.144356    3.219079   -3.856059
N       1.313411    2.172957   -1.693391
H       2.040015    2.867039   -1.613852
19
Name: Product, chrg=0, mult=1; E_B3LYP=-440.2220338, E_CCSD(T)=-439.5182095, G_B3LYP(298K)=-440.1012013; G_CCSD(T)(298K)=-439.3973769; NumImFreq=0, PT=-0.0804566
C       0.627686    0.799828   -1.052532
C       1.499643    0.198252   -0.136386
C       1.003238   -0.522443    0.938793
C      -0.370866   -0.658904    1.119734
C      -1.235681   -0.063498    0.209148
C      -0.752368    0.664318   -0.874128
H      -0.759494   -1.221125    1.958920
H       2.569774    0.302028   -0.273917
H       1.693675   -0.978384    1.637200
H      -2.306666   -0.161197    0.337291
H      -1.429841    1.123604   -1.573591
O      -0.588192    2.226287   -3.326186
C       0.625371    2.171987   -3.151093
C       1.588131    2.831437   -4.111729
H       1.530456    2.311952   -5.070355
H       1.268825    3.861359   -4.272057
H       2.620728    2.822490   -3.765974
N       1.214108    1.519640   -2.109060
H       2.222163    1.547892   -2.089609
8
Name: T1, chrg=0, mult=2; E_B3LYP=-208.5261676, E_CCSD(T)=-208.2168335, G_B3LYP(298K)=-208.4957757; G_CCSD(T)(298K)=-208.1864416; NumImFreq=0, PT=-0.0299922
C       0.103455    0.108034   -0.025299
N       0.122068    1.475052   -0.207125
C       1.419802   -0.600386   -0.055361
H       1.831971   -0.544201   -1.065952
H       1.289868   -1.642388    0.230104
H       2.127320   -0.108293    0.615237
O      -0.987295   -0.450407    0.030833
H      -0.469668    1.955446    0.477218
8
Name: T2, chrg=0, mult=2; E_B3LYP=-208.5290655, E_CCSD(T)=-208.2237450, G_B3LYP(298K)=-208.4959463; G_CCSD(T)(298K)=-208.1906258; NumImFreq=0, PT=-0.0296604
C      -0.033763    0.093677    0.126121
N      -0.318011    1.186258    0.682974
C       1.363126   -0.434124    0.010510
H       1.418995   -1.406233    0.503660
H       2.072471    0.250299    0.469470
H       1.609093   -0.565013   -1.044801
O      -0.966175   -0.721983   -0.428679
H      -1.849784   -0.332936   -0.321893
20
Name: TS1_0_optts, conf0, chrg=0, mult=2; E_B3LYP=-440.7311590, E_CCSD(T)=-440.0198099, G_B3LYP(298K)=-440.6051864; G_CCSD(T)(298K)=-439.8938373; NumImFreq=1, PT=-0.0840636
C       0.829399   -1.094961    0.404130
C       0.477945    0.167679    0.967269
C       1.371994    1.264076    0.773390
C       2.449149    1.138405   -0.072659
C       2.717727   -0.088001   -0.699745
C       1.911868   -1.202513   -0.443606
H       3.103906    1.982958   -0.245860
H       0.211945   -1.956994    0.619771
H      -0.176068    0.188670    1.826692
H       1.162492    2.203569    1.267350
H       3.565539   -0.176985   -1.366665
H       2.147965   -2.154514   -0.901517
O      -2.720897   -0.372062   -1.337578
C      -2.152860   -0.081636   -0.276973
C      -2.695259   -0.542827    1.052758
H      -3.763222   -0.733015    0.964799
H      -2.204839   -1.479606    1.330978
H      -2.508294    0.183792    1.841799
N      -1.055949    0.718816   -0.258397
H      -0.606742    0.762258   -1.171729
20
Name: TS1_1_optts, conf1, chrg=0, mult=2; E_B3LYP=-440.7284647, E_CCSD(T)=-440.0179542, G_B3LYP(298K)=-440.6027883; G_CCSD(T)(298K)=-439.8922778; NumImFreq=1, PT=-0.0839215
C       1.080899   -0.853453    1.284037
C       0.583302    0.479835    1.204337
C       0.993891    1.291009    0.107224
C       1.738919    0.748515   -0.917195
C       2.166434   -0.582801   -0.847677
C       1.845697   -1.371634    0.264224
H       2.016471    1.358736   -1.767282
H       0.834167   -1.453813    2.149789
H       0.287277    0.967257    2.123266
H       0.687584    2.328490    0.077772
H       2.761059   -0.999750   -1.650407
H       2.206657   -2.390751    0.321211
O      -1.322655   -1.059422   -0.983768
C      -1.826672   -0.106428   -0.391953
C      -2.991434    0.659152   -1.004415
H      -3.562442   -0.002870   -1.653222
H      -3.645682    1.096417   -0.250581
H      -2.578200    1.472378   -1.607942
N      -1.431881    0.308425    0.840252
H      -1.738015    1.252905    1.058628
20
Name: TS1_2_optts, conf2, chrg=0, mult=2; E_B3LYP=-440.7311465, E_CCSD(T)=-440.0197727, G_B3LYP(298K)=-440.6051853; G_CCSD(T)(298K)=-439.8938116; NumImFreq=1, PT=-0.0840521
C       1.341162   -1.416274    0.556977
C       0.461956   -0.351790    0.921730
C       0.842352    0.980949    0.584213
C       1.941380    1.210116   -0.217029
C       2.735273    0.140374   -0.644255
C       2.435898   -1.169276   -0.238251
H       2.200091    2.221045   -0.504781
H       1.108091   -2.421751    0.881226
H      -0.204934   -0.505535    1.757439
H       0.233935    1.805415    0.932055
H       3.596828    0.325067   -1.272869
H       3.080277   -1.984551   -0.541782
O      -2.708613    0.638399   -1.266289
C      -2.153642    0.146658   -0.275185
C      -2.709796    0.350960    1.111777
H      -2.225675    1.220721    1.564387
H      -3.777445    0.552988    1.049618
H      -2.528201   -0.509734    1.753221
N      -1.062282   -0.652038   -0.396391
H      -0.603071   -0.530700   -1.297632
20
Name: TS1_3_optts, conf3, chrg=0, mult=2; E_B3LYP=-440.7301650, E_CCSD(T)=-440.0185302, G_B3LYP(298K)=-440.6038853; G_CCSD(T)(298K)=-439.8922506; NumImFreq=1, PT=-0.0843148
C       1.217492   -1.300628    0.504130
C       0.747900   -0.155318    1.217765
C       1.081136    1.137245    0.709532
C       1.729725    1.265423   -0.499569
C       2.128601    0.126599   -1.210247
C       1.875805   -1.152973   -0.693858
H       1.950524    2.249315   -0.893322
H       1.030096   -2.284065    0.914373
H       0.597594   -0.257680    2.284344
H       0.798091    2.012386    1.279420
H       2.644204    0.233966   -2.155704
H       2.210791   -2.026335   -1.238829
O      -2.986236    0.894194    0.123088
C      -1.958171    0.212523    0.013660
C      -1.473964   -0.258198   -1.331523
H      -2.294379   -0.223913   -2.045566
H      -0.685166    0.412965   -1.678033
H      -1.056422   -1.261175   -1.281272
N      -1.272316   -0.195922    1.111515
H      -1.523981    0.355220    1.930114
20
Name: TS1_4_optts, conf4, chrg=0, mult=2; E_B3LYP=-440.7301564, E_CCSD(T)=-440.0182306, G_B3LYP(298K)=-440.6030513; G_CCSD(T)(298K)=-439.8911255; NumImFreq=2, PT=-0.0843492
C       1.065743   -0.983751    0.618722
C       0.722714    0.216738    1.311511
C       1.139957    1.462251    0.748989
C       1.749752    1.499170   -0.482794
C       2.007163    0.310154   -1.181645
C       1.666230   -0.926177   -0.620448
H       2.043124    2.447941   -0.913806
H       0.824990   -1.936265    1.072090
H       0.606970    0.165757    2.386212
H       0.948616    2.373788    1.299363
H       2.484049    0.348495   -2.152405
H       1.893112   -1.839866   -1.154830
O      -3.049226   -0.821247    0.305283
C      -2.023786   -0.135978    0.185318
C      -1.587397    0.373496   -1.162232
H      -1.004960   -0.406977   -1.656601
H      -2.466158    0.576602   -1.772676
H      -0.966708    1.261638   -1.085148
N      -1.303688    0.235556    1.271904
H      -1.529753   -0.337854    2.082616
20
Name: TS2_0_optts, conf0, chrg=0, mult=2; E_B3LYP=-440.7133405, E_CCSD(T)=-440.0110560, G_B3LYP(298K)=-440.5870507; G_CCSD(T)(298K)=-439.8847663; NumImFreq=1, PT=-0.0852826
C      -1.731738   -0.145491    0.001698
N      -1.309002    1.048784   -0.032289
C      -3.209767   -0.425475    0.034317
H      -3.485173   -1.023347   -0.837023
H      -3.776134    0.501858    0.034084
H      -3.450499   -1.001757    0.930129
O      -1.023841   -1.300464    0.015949
H      -0.068800   -1.131854   -0.023427
C       1.851789   -0.249662    1.235062
C       2.229069   -0.909328    0.054413
C       1.081826    0.891289    1.184650
H       2.832531   -1.805864    0.103308
H       0.809196    1.410320    2.094203
C       1.849568   -0.382863   -1.190508
C       0.578529    1.383001   -0.069105
H       2.176737   -0.871341   -2.099815
H       0.358404    2.439151   -0.128220
C       1.079754    0.758224   -1.262777
H       0.804615    1.174998   -2.222781
H       2.180286   -0.636869    2.191481
20
Name: TS2_1_optts, conf1, chrg=0, mult=2; E_B3LYP=-440.7106914, E_CCSD(T)=-440.0069274, G_B3LYP(298K)=-440.5834297; G_CCSD(T)(298K)=-439.8796657; NumImFreq=2, PT=-0.0851122
C      -1.797812   -0.121578    0.069909
N      -1.302597    1.035876   -0.033595
C      -1.177024   -1.477650    0.156811
H      -1.532861   -1.973793    1.061676
H      -0.097211   -1.434133    0.169866
H      -1.505589   -2.073542   -0.697150
O      -3.168612   -0.231256    0.113588
H      -3.541706    0.663061    0.048159
C       1.986752   -0.274863    1.190255
C       2.370196   -0.934630    0.013549
C       1.156298    0.822079    1.138988
H       3.029137   -1.791691    0.061790
H       0.890128    1.350462    2.045485
C       1.908281   -0.471541   -1.226901
C       0.615226    1.280755   -0.109772
H       2.224340   -0.969212   -2.135515
H       0.405656    2.338040   -0.188518
C       1.078117    0.624157   -1.300310
H       0.751964    1.001172   -2.261168
H       2.364141   -0.620413    2.144904
20
Name: TS2_2_optts, conf2, chrg=0, mult=2; E_B3LYP=-440.7105577, E_CCSD(T)=-440.0068365, G_B3LYP(298K)=-440.5843961; G_CCSD(T)(298K)=-439.8806749; NumImFreq=1, PT=-0.0848166
C      -1.959912   -0.474993    0.168488
N      -0.810129   -0.490995    0.691900
C      -2.608967    0.468637   -0.798479
H      -3.569695    0.790727   -0.393709
H      -2.805512   -0.060904   -1.732974
H      -1.998138    1.339171   -1.007953
O      -2.837386   -1.485233    0.487531
H      -2.387311   -2.089622    1.100152
C       2.573313    0.416820    0.984519
C       2.907619   -0.078372   -0.287029
C       1.341645    0.981833    1.209633
H       3.878464   -0.526423   -0.455226
H       1.085027    1.373047    2.185715
C       2.002984    0.053808   -1.347135
C       0.345688    0.993328    0.177005
H       2.286753   -0.275364   -2.339195
H      -0.444702    1.725124    0.276099
C       0.765692    0.626280   -1.141838
H       0.077881    0.749380   -1.967816
H       3.301701    0.369506    1.784894
20
Name: TS2_3_optts, conf3, chrg=0, mult=2; E_B3LYP=-440.7093314, E_CCSD(T)=-440.0061228, G_B3LYP(298K)=-440.5831730; G_CCSD(T)(298K)=-439.8799645; NumImFreq=1, PT=-0.0847682
C      -2.025249   -0.209033    0.017993
N      -0.938234   -0.179315    0.664067
C      -3.191211   -1.029152    0.501176
H      -2.949504   -1.520231    1.439806
H      -3.441535   -1.780800   -0.250602
H      -4.061204   -0.383561    0.637050
O      -2.342807    0.427259   -1.145488
H      -1.605165    0.968565   -1.456722
C       2.465627    0.382929    1.176465
C       2.853074   -0.536856    0.187344
C       1.327036    1.134443    1.021563
H       3.748723   -1.129789    0.320085
H       1.031006    1.850538    1.777092
C       2.109326   -0.643949   -0.994044
C       0.463098    0.923851   -0.106822
H       2.447344   -1.304933   -1.782671
H      -0.189098    1.753629   -0.357715
C       0.969220    0.109418   -1.173767
H       0.417797    0.042499   -2.103016
H       3.082982    0.511618    2.057202
20
Name: TS2_4_optts, conf4, chrg=0, mult=2; E_B3LYP=-440.7086379, E_CCSD(T)=-440.0060649, G_B3LYP(298K)=-440.5824556; G_CCSD(T)(298K)=-439.8798825; NumImFreq=1, PT=-0.0849061
C      -1.775311   -0.114663    0.002176
N      -1.342539    1.072033   -0.045967
C      -3.259349   -0.386499    0.025652
H      -3.821069    0.542132   -0.025235
H      -3.520309   -0.916849    0.945290
H      -3.530603   -1.021508   -0.821733
O      -0.985452   -1.217576    0.038950
H      -1.533247   -2.014022    0.071901
C       1.881332   -0.271178    1.227647
C       2.289183   -0.902666    0.045154
C       1.074518    0.843390    1.183910
H       2.931903   -1.772651    0.088357
H       0.787705    1.349102    2.097373
C       1.886213   -0.387897   -1.193857
C       0.575836    1.342942   -0.066114
H       2.232101   -0.857234   -2.107101
H       0.364243    2.401800   -0.119633
C       1.078718    0.725220   -1.260303
H       0.796786    1.141703   -2.219218
H       2.223423   -0.650698    2.183088
20
Name: TS2_5_optts, conf5, chrg=0, mult=2; E_B3LYP=-440.7108077, E_CCSD(T)=-440.0080261, G_B3LYP(298K)=-440.5847735; G_CCSD(T)(298K)=-439.8819919; NumImFreq=1, PT=-0.0847374
C      -2.017580   -0.218698   -0.012837
N      -0.949673   -0.337933   -0.677256
C      -3.238128   -1.039804   -0.341778
H      -3.047008   -1.681969   -1.197112
H      -4.078216   -0.377349   -0.565366
H      -3.509504   -1.655351    0.519731
O      -2.159458    0.639179    1.039278
H      -3.055964    0.581112    1.397847
C       2.106944   -0.503162    1.079985
C       2.889986   -0.505848   -0.081380
C       0.929318    0.212044    1.127500
H       3.814945   -1.067322   -0.111073
H       0.332434    0.231407    2.029195
C       2.498060    0.261807   -1.190297
C       0.436470    0.878771   -0.040863
H       3.138599    0.305246   -2.062947
H      -0.269463    1.685761    0.102938
C       1.323663    0.975967   -1.163757
H       1.025441    1.576629   -2.013655
H       2.442493   -1.049146    1.953437
3
Name: Water, chrg=0, mult=1; E_B3LYP=-76.4371422, E_CCSD(T)=-76.3465462, G_B3LYP(298K)=-76.4338232; G_CCSD(T)(298K)=-76.3432272; NumImFreq=0, PT=-0.0072883
O      -1.238472    0.000000   -1.764625
H      -1.238472    0.763190   -1.173690
H      -1.238472   -0.763190   -1.173690

12
Name: Benzene, chrg=0, mult=1; E_B3LYP=-232.2063107, E_CCSD(T)=-231.8108502, G_B3LYP(298K)=-232.1322840; G_CCSD(T)(298K)=-231.7368234; NumImFreq=0, PT=-0.0479269
C      -0.737517   -0.000000   -4.140761
C      -1.890254   -0.353645   -3.444460
C       0.415220    0.353645   -3.444460
H      -2.786996   -0.628808   -3.985881
H       1.311962    0.628808   -3.985881
C      -1.890255   -0.353645   -2.052130
C       0.415220    0.353645   -2.052130
H      -2.786996   -0.628808   -1.510708
H       1.311962    0.628808   -1.510708
C      -0.737517    0.000000   -1.355828
H      -0.737517    0.000000   -0.272777
H      -0.737517    0.000000   -5.223813
19
Name: D, chrg=-1, mult=2; E_B3LYP=-440.2592143, E_CCSD(T)=-439.5122288, G_B3LYP(298K)=-440.1459008; G_CCSD(T)(298K)=-439.3989154; NumImFreq=0, PT=-0.0820263
C       0.374160    0.917191   -1.090979
C       0.995802   -0.348457   -0.840276
C       0.630800   -1.096086    0.261075
C      -0.352324   -0.661623    1.178270
C      -0.970084    0.589499    0.928365
C      -0.625018    1.353488   -0.162434
H      -0.624724   -1.260435    2.036964
H       1.746153   -0.705414   -1.527858
H       1.123209   -2.050590    0.421158
H      -1.733137    0.959108    1.605857
H      -1.116830    2.307033   -0.331855
O       2.240776    0.568322   -3.423300
C       1.533656    1.606430   -3.219938
C       1.598707    2.780347   -4.161396
H       2.615046    3.194581   -4.192079
H       1.363624    2.459944   -5.184118
H       0.914458    3.587247   -3.891958
N       0.680611    1.747366   -2.155112
H       0.172087    2.618944   -2.147315
20
Name: I1, chrg=0, mult=2; E_B3LYP=-440.7574787, E_CCSD(T)=-440.0547958, G_B3LYP(298K)=-440.6290478; G_CCSD(T)(298K)=-439.9263650; NumImFreq=0, PT=-0.0788952
C       0.851929   -1.217176   -0.016885
C       0.190537    0.053627    0.438730
C       1.122932    1.230082    0.445004
C       2.426900    1.124155    0.073093
C       2.977575   -0.110015   -0.344584
C       2.160649   -1.264022   -0.383826
H       3.059393    2.003981    0.091534
H       0.227740   -2.101554   -0.055705
H      -0.184610   -0.089898    1.458396
H       0.704997    2.179161    0.757148
H       4.015484   -0.168338   -0.642751
H       2.588670   -2.201731   -0.718705
O      -3.173484    0.310463   -0.936889
C      -2.292739    0.099217   -0.099142
C      -2.623160   -0.437756    1.273743
H      -3.699238   -0.574662    1.338839
H      -2.127162   -1.393840    1.451273
H      -2.299955    0.254139    2.053656
N      -0.995326    0.353970   -0.383350
H      -0.813356    0.660420   -1.330185
20
Name: I2, chrg=0, mult=2; E_B3LYP=-440.7306576, E_CCSD(T)=-440.0332565, G_B3LYP(298K)=-440.6026856; G_CCSD(T)(298K)=-439.9052846; NumImFreq=0, PT=-0.0803325
C      -1.717329   -0.089096   -0.034808
N      -1.166181    1.056700   -0.010549
C      -3.201030   -0.250516    0.069227
H      -3.583663   -0.756213   -0.819923
H      -3.680579    0.718440    0.174686
H      -3.443953   -0.874953    0.931941
O      -1.107451   -1.297749   -0.140916
H      -0.160373   -1.195935   -0.330414
C       1.949229   -0.187658    1.272214
C       2.484224   -0.751146    0.090124
C       0.936298    0.719691    1.230045
H       3.283953   -1.476620    0.145272
H       0.524987    1.136778    2.140670
C       1.955209   -0.371567   -1.166414
C       0.316102    1.178829   -0.060188
H       2.363432   -0.817462   -2.065884
H       0.482729    2.262649   -0.147428
C       0.936983    0.529109   -1.266634
H       0.531396    0.802507   -2.232927
H       2.352935   -0.493404    2.230381
6
Name: MeCN, chrg=0, mult=0; E_B3LYP=-132.7449747, E_CCSD(T)=-132.5395857, G_B3LYP(298K)=-132.7239057; G_CCSD(T)(298K)=-132.5185168; NumImFreq=0, PT=-0.0231102
C       0.491324   -0.008133    0.000319
C      -0.960424    0.015448   -0.000499
N      -2.111115    0.034374   -0.001186
H       0.863458    0.227526    0.997870
H       0.872225    0.729076   -0.707197
H       0.844532   -0.998291   -0.289318
2
Name: OH_rad, chrg=0, mult=2; E_B3LYP=-75.7421054, E_CCSD(T)=-75.6480019, G_B3LYP(298K)=-75.7507087; G_CCSD(T)(298K)=-75.6566051; NumImFreq=0, PT=-0.0048351
O      -0.681855   -0.462744    1.535629
H      -0.681855    0.462744    1.854276
20
Name: P, chrg=1, mult=1; E_B3LYP=-440.5925211, E_CCSD(T)=-439.8833294, G_B3LYP(298K)=-440.4616832; G_CCSD(T)(298K)=-439.7524916; NumImFreq=0, PT=-0.0787174
C       0.848027    1.479413   -0.516228
C       1.625550    0.278236   -0.132621
C       1.017066   -0.785121    0.452448
C      -0.387059   -0.788567    0.600504
C      -1.195891    0.246776    0.132300
C      -0.614986    1.324053   -0.484314
H      -0.854942   -1.643248    1.074366
H       1.027066    2.160947    0.350100
H       2.698427    0.317368   -0.272671
H       1.590873   -1.637546    0.788413
H      -2.270680    0.177697    0.221357
H      -1.207027    2.144339   -0.867433
O       0.038269    0.846804   -2.972943
C       0.882765    1.738711   -2.901455
C       1.476731    2.399354   -4.113475
H       2.029193    1.647051   -4.678778
H       0.666840    2.766492   -4.743931
H       2.144356    3.219079   -3.856059
N       1.313411    2.172957   -1.693391
H       2.040015    2.867039   -1.613852
19
Name: Product, chrg=0, mult=1; E_B3LYP=-440.2220338, E_CCSD(T)=-439.5182095, G_B3LYP(298K)=-440.1012013; G_CCSD(T)(298K)=-439.3973769; NumImFreq=0, PT=-0.0804566
C       0.627686    0.799828   -1.052532
C       1.499643    0.198252   -0.136386
C       1.003238   -0.522443    0.938793
C      -0.370866   -0.658904    1.119734
C      -1.235681   -0.063498    0.209148
C      -0.752368    0.664318   -0.874128
H      -0.759494   -1.221125    1.958920
H       2.569774    0.302028   -0.273917
H       1.693675   -0.978384    1.637200
H      -2.306666   -0.161197    0.337291
H      -1.429841    1.123604   -1.573591
O      -0.588192    2.226287   -3.326186
C       0.625371    2.171987   -3.151093
C       1.588131    2.831437   -4.111729
H       1.530456    2.311952   -5.070355
H       1.268825    3.861359   -4.272057
H       2.620728    2.822490   -3.765974
N       1.214108    1.519640   -2.109060
H       2.222163    1.547892   -2.089609
8
Name: T1, chrg=0, mult=2; E_B3LYP=-208.5261676, E_CCSD(T)=-208.2168335, G_B3LYP(298K)=-208.4957757; G_CCSD(T)(298K)=-208.1864416; NumImFreq=0, PT=-0.0299922
C       0.103455    0.108034   -0.025299
N       0.122068    1.475052   -0.207125
C       1.419802   -0.600386   -0.055361
H       1.831971   -0.544201   -1.065952
H       1.289868   -1.642388    0.230104
H       2.127320   -0.108293    0.615237
O      -0.987295   -0.450407    0.030833
H      -0.469668    1.955446    0.477218
8
Name: T2, chrg=0, mult=2; E_B3LYP=-208.5290655, E_CCSD(T)=-208.2237450, G_B3LYP(298K)=-208.4959463; G_CCSD(T)(298K)=-208.1906258; NumImFreq=0, PT=-0.0296604
C      -0.033763    0.093677    0.126121
N      -0.318011    1.186258    0.682974
C       1.363126   -0.434124    0.010510
H       1.418995   -1.406233    0.503660
H       2.072471    0.250299    0.469470
H       1.609093   -0.565013   -1.044801
O      -0.966175   -0.721983   -0.428679
H      -1.849784   -0.332936   -0.321893
20
Name: TS1_0_optts, conf0, chrg=0, mult=2; E_B3LYP=-440.7311590, E_CCSD(T)=-440.0198099, G_B3LYP(298K)=-440.6051864; G_CCSD(T)(298K)=-439.8938373; NumImFreq=1, PT=-0.0840636
C       0.829399   -1.094961    0.404130
C       0.477945    0.167679    0.967269
C       1.371994    1.264076    0.773390
C       2.449149    1.138405   -0.072659
C       2.717727   -0.088001   -0.699745
C       1.911868   -1.202513   -0.443606
H       3.103906    1.982958   -0.245860
H       0.211945   -1.956994    0.619771
H      -0.176068    0.188670    1.826692
H       1.162492    2.203569    1.267350
H       3.565539   -0.176985   -1.366665
H       2.147965   -2.154514   -0.901517
O      -2.720897   -0.372062   -1.337578
C      -2.152860   -0.081636   -0.276973
C      -2.695259   -0.542827    1.052758
H      -3.763222   -0.733015    0.964799
H      -2.204839   -1.479606    1.330978
H      -2.508294    0.183792    1.841799
N      -1.055949    0.718816   -0.258397
H      -0.606742    0.762258   -1.171729
20
Name: TS1_1_optts, conf1, chrg=0, mult=2; E_B3LYP=-440.7284647, E_CCSD(T)=-440.0179542, G_B3LYP(298K)=-440.6027883; G_CCSD(T)(298K)=-439.8922778; NumImFreq=1, PT=-0.0839215
C       1.080899   -0.853453    1.284037
C       0.583302    0.479835    1.204337
C       0.993891    1.291009    0.107224
C       1.738919    0.748515   -0.917195
C       2.166434   -0.582801   -0.847677
C       1.845697   -1.371634    0.264224
H       2.016471    1.358736   -1.767282
H       0.834167   -1.453813    2.149789
H       0.287277    0.967257    2.123266
H       0.687584    2.328490    0.077772
H       2.761059   -0.999750   -1.650407
H       2.206657   -2.390751    0.321211
O      -1.322655   -1.059422   -0.983768
C      -1.826672   -0.106428   -0.391953
C      -2.991434    0.659152   -1.004415
H      -3.562442   -0.002870   -1.653222
H      -3.645682    1.096417   -0.250581
H      -2.578200    1.472378   -1.607942
N      -1.431881    0.308425    0.840252
H      -1.738015    1.252905    1.058628
20
Name: TS1_2_optts, conf2, chrg=0, mult=2; E_B3LYP=-440.7311465, E_CCSD(T)=-440.0197727, G_B3LYP(298K)=-440.6051853; G_CCSD(T)(298K)=-439.8938116; NumImFreq=1, PT=-0.0840521
C       1.341162   -1.416274    0.556977
C       0.461956   -0.351790    0.921730
C       0.842352    0.980949    0.584213
C       1.941380    1.210116   -0.217029
C       2.735273    0.140374   -0.644255
C       2.435898   -1.169276   -0.238251
H       2.200091    2.221045   -0.504781
H       1.108091   -2.421751    0.881226
H      -0.204934   -0.505535    1.757439
H       0.233935    1.805415    0.932055
H       3.596828    0.325067   -1.272869
H       3.080277   -1.984551   -0.541782
O      -2.708613    0.638399   -1.266289
C      -2.153642    0.146658   -0.275185
C      -2.709796    0.350960    1.111777
H      -2.225675    1.220721    1.564387
H      -3.777445    0.552988    1.049618
H      -2.528201   -0.509734    1.753221
N      -1.062282   -0.652038   -0.396391
H      -0.603071   -0.530700   -1.297632
20
Name: TS1_3_optts, conf3, chrg=0, mult=2; E_B3LYP=-440.7301650, E_CCSD(T)=-440.0185302, G_B3LYP(298K)=-440.6038853; G_CCSD(T)(298K)=-439.8922506; NumImFreq=1, PT=-0.0843148
C       1.217492   -1.300628    0.504130
C       0.747900   -0.155318    1.217765
C       1.081136    1.137245    0.709532
C       1.729725    1.265423   -0.499569
C       2.128601    0.126599   -1.210247
C       1.875805   -1.152973   -0.693858
H       1.950524    2.249315   -0.893322
H       1.030096   -2.284065    0.914373
H       0.597594   -0.257680    2.284344
H       0.798091    2.012386    1.279420
H       2.644204    0.233966   -2.155704
H       2.210791   -2.026335   -1.238829
O      -2.986236    0.894194    0.123088
C      -1.958171    0.212523    0.013660
C      -1.473964   -0.258198   -1.331523
H      -2.294379   -0.223913   -2.045566
H      -0.685166    0.412965   -1.678033
H      -1.056422   -1.261175   -1.281272
N      -1.272316   -0.195922    1.111515
H      -1.523981    0.355220    1.930114
20
Name: TS1_4_optts, conf4, chrg=0, mult=2; E_B3LYP=-440.7301564, E_CCSD(T)=-440.0182306, G_B3LYP(298K)=-440.6030513; G_CCSD(T)(298K)=-439.8911255; NumImFreq=2, PT=-0.0843492
C       1.065743   -0.983751    0.618722
C       0.722714    0.216738    1.311511
C       1.139957    1.462251    0.748989
C       1.749752    1.499170   -0.482794
C       2.007163    0.310154   -1.181645
C       1.666230   -0.926177   -0.620448
H       2.043124    2.447941   -0.913806
H       0.824990   -1.936265    1.072090
H       0.606970    0.165757    2.386212
H       0.948616    2.373788    1.299363
H       2.484049    0.348495   -2.152405
H       1.893112   -1.839866   -1.154830
O      -3.049226   -0.821247    0.305283
C      -2.023786   -0.135978    0.185318
C      -1.587397    0.373496   -1.162232
H      -1.004960   -0.406977   -1.656601
H      -2.466158    0.576602   -1.772676
H      -0.966708    1.261638   -1.085148
N      -1.303688    0.235556    1.271904
H      -1.529753   -0.337854    2.082616
20
Name: TS2_0_optts, conf0, chrg=0, mult=2; E_B3LYP=-440.7133405, E_CCSD(T)=-440.0110560, G_B3LYP(298K)=-440.5870507; G_CCSD(T)(298K)=-439.8847663; NumImFreq=1, PT=-0.0852826
C      -1.731738   -0.145491    0.001698
N      -1.309002    1.048784   -0.032289
C      -3.209767   -0.425475    0.034317
H      -3.485173   -1.023347   -0.837023
H      -3.776134    0.501858    0.034084
H      -3.450499   -1.001757    0.930129
O      -1.023841   -1.300464    0.015949
H      -0.068800   -1.131854   -0.023427
C       1.851789   -0.249662    1.235062
C       2.229069   -0.909328    0.054413
C       1.081826    0.891289    1.184650
H       2.832531   -1.805864    0.103308
H       0.809196    1.410320    2.094203
C       1.849568   -0.382863   -1.190508
C       0.578529    1.383001   -0.069105
H       2.176737   -0.871341   -2.099815
H       0.358404    2.439151   -0.128220
C       1.079754    0.758224   -1.262777
H       0.804615    1.174998   -2.222781
H       2.180286   -0.636869    2.191481
20
Name: TS2_1_optts, conf1, chrg=0, mult=2; E_B3LYP=-440.7106914, E_CCSD(T)=-440.0069274, G_B3LYP(298K)=-440.5834297; G_CCSD(T)(298K)=-439.8796657; NumImFreq=2, PT=-0.0851122
C      -1.797812   -0.121578    0.069909
N      -1.302597    1.035876   -0.033595
C      -1.177024   -1.477650    0.156811
H      -1.532861   -1.973793    1.061676
H      -0.097211   -1.434133    0.169866
H      -1.505589   -2.073542   -0.697150
O      -3.168612   -0.231256    0.113588
H      -3.541706    0.663061    0.048159
C       1.986752   -0.274863    1.190255
C       2.370196   -0.934630    0.013549
C       1.156298    0.822079    1.138988
H       3.029137   -1.791691    0.061790
H       0.890128    1.350462    2.045485
C       1.908281   -0.471541   -1.226901
C       0.615226    1.280755   -0.109772
H       2.224340   -0.969212   -2.135515
H       0.405656    2.338040   -0.188518
C       1.078117    0.624157   -1.300310
H       0.751964    1.001172   -2.261168
H       2.364141   -0.620413    2.144904
20
Name: TS2_2_optts, conf2, chrg=0, mult=2; E_B3LYP=-440.7105577, E_CCSD(T)=-440.0068365, G_B3LYP(298K)=-440.5843961; G_CCSD(T)(298K)=-439.8806749; NumImFreq=1, PT=-0.0848166
C      -1.959912   -0.474993    0.168488
N      -0.810129   -0.490995    0.691900
C      -2.608967    0.468637   -0.798479
H      -3.569695    0.790727   -0.393709
H      -2.805512   -0.060904   -1.732974
H      -1.998138    1.339171   -1.007953
O      -2.837386   -1.485233    0.487531
H      -2.387311   -2.089622    1.100152
C       2.573313    0.416820    0.984519
C       2.907619   -0.078372   -0.287029
C       1.341645    0.981833    1.209633
H       3.878464   -0.526423   -0.455226
H       1.085027    1.373047    2.185715
C       2.002984    0.053808   -1.347135
C       0.345688    0.993328    0.177005
H       2.286753   -0.275364   -2.339195
H      -0.444702    1.725124    0.276099
C       0.765692    0.626280   -1.141838
H       0.077881    0.749380   -1.967816
H       3.301701    0.369506    1.784894
20
Name: TS2_3_optts, conf3, chrg=0, mult=2; E_B3LYP=-440.7093314, E_CCSD(T)=-440.0061228, G_B3LYP(298K)=-440.5831730; G_CCSD(T)(298K)=-439.8799645; NumImFreq=1, PT=-0.0847682
C      -2.025249   -0.209033    0.017993
N      -0.938234   -0.179315    0.664067
C      -3.191211   -1.029152    0.501176
H      -2.949504   -1.520231    1.439806
H      -3.441535   -1.780800   -0.250602
H      -4.061204   -0.383561    0.637050
O      -2.342807    0.427259   -1.145488
H      -1.605165    0.968565   -1.456722
C       2.465627    0.382929    1.176465
C       2.853074   -0.536856    0.187344
C       1.327036    1.134443    1.021563
H       3.748723   -1.129789    0.320085
H       1.031006    1.850538    1.777092
C       2.109326   -0.643949   -0.994044
C       0.463098    0.923851   -0.106822
H       2.447344   -1.304933   -1.782671
H      -0.189098    1.753629   -0.357715
C       0.969220    0.109418   -1.173767
H       0.417797    0.042499   -2.103016
H       3.082982    0.511618    2.057202
20
Name: TS2_4_optts, conf4, chrg=0, mult=2; E_B3LYP=-440.7086379, E_CCSD(T)=-440.0060649, G_B3LYP(298K)=-440.5824556; G_CCSD(T)(298K)=-439.8798825; NumImFreq=1, PT=-0.0849061
C      -1.775311   -0.114663    0.002176
N      -1.342539    1.072033   -0.045967
C      -3.259349   -0.386499    0.025652
H      -3.821069    0.542132   -0.025235
H      -3.520309   -0.916849    0.945290
H      -3.530603   -1.021508   -0.821733
O      -0.985452   -1.217576    0.038950
H      -1.533247   -2.014022    0.071901
C       1.881332   -0.271178    1.227647
C       2.289183   -0.902666    0.045154
C       1.074518    0.843390    1.183910
H       2.931903   -1.772651    0.088357
H       0.787705    1.349102    2.097373
C       1.886213   -0.387897   -1.193857
C       0.575836    1.342942   -0.066114
H       2.232101   -0.857234   -2.107101
H       0.364243    2.401800   -0.119633
C       1.078718    0.725220   -1.260303
H       0.796786    1.141703   -2.219218
H       2.223423   -0.650698    2.183088
20
Name: TS2_5_optts, conf5, chrg=0, mult=2; E_B3LYP=-440.7108077, E_CCSD(T)=-440.0080261, G_B3LYP(298K)=-440.5847735; G_CCSD(T)(298K)=-439.8819919; NumImFreq=1, PT=-0.0847374
C      -2.017580   -0.218698   -0.012837
N      -0.949673   -0.337933   -0.677256
C      -3.238128   -1.039804   -0.341778
H      -3.047008   -1.681969   -1.197112
H      -4.078216   -0.377349   -0.565366
H      -3.509504   -1.655351    0.519731
O      -2.159458    0.639179    1.039278
H      -3.055964    0.581112    1.397847
C       2.106944   -0.503162    1.079985
C       2.889986   -0.505848   -0.081380
C       0.929318    0.212044    1.127500
H       3.814945   -1.067322   -0.111073
H       0.332434    0.231407    2.029195
C       2.498060    0.261807   -1.190297
C       0.436470    0.878771   -0.040863
H       3.138599    0.305246   -2.062947
H      -0.269463    1.685761    0.102938
C       1.323663    0.975967   -1.163757
H       1.025441    1.576629   -2.013655
H       2.442493   -1.049146    1.953437
3
Name: Water, chrg=0, mult=1; E_B3LYP=-76.4371422, E_CCSD(T)=-76.3465462, G_B3LYP(298K)=-76.4338232; G_CCSD(T)(298K)=-76.3432272; NumImFreq=0, PT=-0.0072883
O      -1.238472    0.000000   -1.764625
H      -1.238472    0.763190   -1.173690
H      -1.238472   -0.763190   -1.173690