4
CH2O Gsolv= -114.440242 Hsolv= -114.415409
C    0.000000    0.000000   -0.534475
H    0.000000    0.941610   -1.115743
O   -0.000000   -0.000000    0.679792
H   -0.000000   -0.941610   -1.115743
6
CH3OH Gsolv= -115.639615 Hsolv= -115.612526
O    0.047732   -0.757269    0.000000
C    0.047732    0.664436    0.000000
H   -0.444973    1.069306    0.893074
H    1.091271    0.990564    0.000000
H   -0.444973    1.069306   -0.893074
H   -0.869567   -1.057640    0.000000
3
CO2 Gsolv= -188.511555 Hsolv= -188.487299
C    0.000000    0.000000    0.000000
O    0.000000    0.000000    1.164868
O    0.000000    0.000000   -1.164868
3
H2O Gsolv= -76.407727 Hsolv= -76.386293
O   -0.000000    0.000000    0.118169
H    0.000000    0.762963   -0.472676
H   -0.000000   -0.762963   -0.472676
2
H2 Gsolv= -1.168437 Hsolv= -1.153644
H    0.000000    0.000000    0.371489
H    0.000000    0.000000   -0.371489
5
HCOOH Gsolv= -189.679956 Hsolv= -189.651697
H   -0.103277    1.501851    0.000017
C   -0.124373    0.403322    0.000018
O    1.110064   -0.091903   -0.000011
O   -1.137314   -0.264982   -0.000001
H    1.067517   -1.066698   -0.000032
4
HCOO- Gsolv= -189.240419 Hsolv= -189.212675
C    0.000000    0.341714    0.000000
O    1.126806   -0.219234    0.000000
H   -0.000082    1.458891    0.000000
O   -1.126796   -0.219413    0.000000
7
HOCH2OH Gsolv= -190.847064 Hsolv= -190.817314
H    1.323883   -0.688213   -0.742852
C   -0.000013    0.526364    0.000001
O    1.165203   -0.255493    0.108143
H   -0.027415    1.153122    0.898384
H    0.027399    1.153088   -0.898402
O   -1.165194   -0.255499   -0.108141
H   -1.323860   -0.688241    0.742845
51
IS-1aFe Gsolv= -2774.353269 Hsolv= -2774.268150
Fe    0.109994   -0.358316    0.220547
N   -0.305003    0.216514   -1.591492
C    2.743731   -0.993998   -0.502366
C    2.642143    1.242488    0.106689
C    4.093511   -0.883653   -0.810825
C    3.991134    1.422553   -0.162186
C    4.727737    0.341737   -0.636954
N    2.026324    0.062774   -0.062401
N    0.572047   -2.087582   -0.749989
C   -0.215011   -0.576994   -2.638767
O   -0.468751   -0.318612   -3.838488
C    0.249158   -1.956581   -2.210631
C   -1.643619   -2.538658    0.142317
C   -2.853625   -0.637181    0.688527
C   -2.793708   -3.316316    0.150537
C   -4.041771   -1.352976    0.732308
C   -4.011133   -2.715664    0.454688
N   -1.677804   -1.213579    0.401698
C   -0.278562   -3.110969   -0.104144
C    2.018486   -2.307391   -0.540902
H    2.026105    2.063428    0.471481
H    4.632250   -1.755198   -1.174344
H    4.446975    2.395601   -0.006602
H    5.784017    0.451080   -0.868314
H   -0.542761   -2.668715   -2.476833
H    1.125824   -2.226406   -2.812602
H   -2.834136    0.432893    0.891341
H   -2.725105   -4.376860   -0.078372
H   -4.969706   -0.843139    0.972979
H   -4.924873   -3.303864    0.469726
H    0.174759   -3.360323    0.864815
H   -0.333166   -4.036270   -0.695008
H    2.447827   -2.978323   -1.297461
H    2.152651   -2.800485    0.431643
N   -1.126986    3.564378    1.733868
C   -0.686277    2.297762    1.762611
N   -0.493076    1.512508    0.698566
C   -0.815709    2.120697   -0.441833
C   -1.287159    3.411012   -0.627124
C   -1.426301    4.130913    0.556145
N   -0.740451    1.528082   -1.651343
C   -1.173002    2.481153   -2.560543
N   -1.504045    3.618564   -1.984594
O   -0.423202    1.783332    2.962830
H   -1.780149    5.159942    0.580054
H   -1.217310    2.273027   -3.621031
C    1.498250   -1.036177    2.818382
O    1.699103   -0.874409    4.034074
H    2.299151   -1.494855    2.201880
O    0.421913   -0.714564    2.209966
H   -0.141362    0.836542    2.849603
52
IS-1bFe Gsolv= -2812.469995 Hsolv= -2812.384757
Fe   -0.467678    0.057640    0.151158
N    0.525622    0.041693   -1.533130
C   -1.851120   -2.289142   -0.525998
C    0.188738   -2.855790    0.420949
C   -2.162576   -3.626011   -0.738772
C   -0.062140   -4.210145    0.258240
C   -1.256420   -4.601771   -0.339124
N   -0.682907   -1.910985    0.036579
N   -2.112771    0.090458   -1.016575
C   -0.191389    0.054507   -2.677537
O    0.215119   -0.020883   -3.845675
C   -1.674444    0.239797   -2.434696
C   -1.934145    2.400315   -0.297931
C    0.197887    2.981563    0.406136
C   -2.297316    3.735201   -0.416470
C   -0.097707    4.334619    0.326639
C   -1.367753    4.717838   -0.092429
N   -0.699465    2.031042    0.106429
C   -2.884646    1.273014   -0.573200
C   -2.827375   -1.186461   -0.809136
H    1.113878   -2.507778    0.877502
H   -3.109252   -3.886745   -1.205457
H    0.671694   -4.937713    0.591097
H   -1.479864   -5.654431   -0.491191
H   -1.916277    1.251960   -2.786636
H   -2.227517   -0.450469   -3.083723
H    1.183662    2.640813    0.718906
H   -3.297310    3.989542   -0.758713
H    0.660651    5.067683    0.583895
H   -1.629447    5.769542   -0.173733
H   -3.403690    1.010863    0.357685
H   -3.647496    1.563595   -1.309415
H   -3.474005   -1.436309   -1.661082
H   -3.485439   -1.075236    0.063129
C    3.673931   -0.044374    0.225023
C    2.308595   -0.013652   -0.044190
N    1.357125    0.074532    0.933226
C    1.807163    0.178968    2.169031
C    3.209297    0.138412    2.442593
N    4.121397    0.023595    1.513543
N    4.580374   -0.137733   -0.781281
C    4.071922   -0.179695   -1.998524
N    2.778949   -0.132185   -2.381392
C    1.875601   -0.045164   -1.404812
H    3.523268    0.206335    3.483235
H    4.789103   -0.258901   -2.814840
O    0.982231    0.332247    3.195464
C   -2.019400   -0.807144    2.621148
O   -2.220276   -0.812325    3.845750
H   -2.434132   -1.634708    2.010044
O   -1.356526    0.095111    1.999498
H    0.038929    0.357895    2.865459
52
IS-1cFe Gsolv= -2650.065430 Hsolv= -2649.982254
Fe   -0.030928   -0.146215    0.095424
O    0.341888   -1.240687   -3.768925
N   -0.275591    1.860865   -0.083530
N   -0.014310   -0.041946   -1.821809
N    0.161583   -2.139397   -0.208193
N    1.951314   -0.160206    0.091536
N   -1.968911   -0.595955    0.144733
C   -0.569549    2.759688    0.869197
C   -0.731412    4.122131    0.606978
H   -0.959274    4.793595    1.429336
C   -0.607168    4.558402   -0.699280
H   -0.732287    5.611767   -0.937429
C   -0.335469    3.633346   -1.706745
H   -0.250535    3.933155   -2.748176
C   -0.178477    2.299978   -1.368026
C    0.118244    1.263789   -2.412319
H   -0.553649    1.411687   -3.272644
H    1.140314    1.428170   -2.800213
C    0.153965   -1.137476   -2.519214
C    0.067190   -2.396692   -1.679384
H   -0.890619   -2.885601   -1.902262
H    0.852863   -3.097354   -1.990173
C    1.486170   -2.522075    0.318331
H    1.851798   -3.457607   -0.127719
H    1.389625   -2.702872    1.397735
C    2.470922   -1.406633    0.118276
C    3.841405   -1.630132    0.064669
H    4.218069   -2.649948    0.077735
C    4.702167   -0.539276    0.007833
H    5.777963   -0.689491   -0.029132
C    4.164443    0.744470   -0.001411
H    4.798467    1.625044   -0.041137
C    2.785082    0.888822    0.033450
H    2.320903    1.874163    0.019165
C   -0.966380   -2.758827    0.517919
H   -0.714325   -2.780710    1.585651
H   -1.144040   -3.795702    0.197456
C   -2.193856   -1.915080    0.327226
C   -3.479064   -2.441177    0.360161
H   -3.616809   -3.511117    0.496003
C   -4.564050   -1.582328    0.216574
H   -5.579102   -1.969909    0.243694
C   -4.328981   -0.224118    0.026288
H   -5.145054    0.481141   -0.098939
C   -3.016879    0.225415   -0.011641
H   -2.787424    1.278016   -0.173089
O   -0.731774    2.343900    2.132509
H   -0.596234    1.363003    2.199877
C    0.875365   -0.339111    3.010531
O    0.764814   -0.122689    4.229554
H    1.863148   -0.659336    2.616333
O   -0.072462   -0.215614    2.162020
51
IS-1dFe Gsolv= -2720.277925 Hsolv= -2720.194252
Fe    0.509500    0.122721   -0.175657
N   -0.501172   -0.435679    1.383600
C   -1.874453   -0.510412    1.203570
C   -2.305177   -0.035940   -0.071361
C   -2.839816   -0.961846    2.100051
C   -3.678550    0.011254   -0.395834
C   -4.205456   -0.941415    1.756027
C   -4.033141    0.558543   -1.658155
C   -4.630019   -0.459908    0.537069
C   -3.062450    1.030491   -2.492142
N    2.162339   -0.198345    1.010450
C    0.169628   -0.778700    2.476360
O   -0.280779   -1.214587    3.566740
C    1.666802   -0.569692    2.366929
N   -1.325902    0.390979   -0.946544
C    2.912733    1.082630    1.051840
C    2.936585   -1.309595    0.405646
H   -2.534553   -1.325504    3.074874
H   -4.932529   -1.305226    2.478940
H   -5.083463    0.608126   -1.939459
H   -5.686071   -0.427381    0.275537
H   -3.285628    1.476022   -3.457204
H    1.933609    0.220455    3.082141
H    2.169595   -1.481018    2.717673
H    3.483300    1.161504    0.117774
H    3.629617    1.108306    1.884808
H    3.627631   -1.766760    1.127344
H    3.545374   -0.888920   -0.405470
C   -1.705171    0.934656   -2.088895
O   -0.791009    1.427843   -2.932532
C    1.982147   -3.650777   -0.309334
C    1.961386   -2.295595   -0.139364
C    0.081026   -2.825503   -1.082579
N    0.786271   -3.967196   -0.915071
H    0.478075   -4.895714   -1.178547
H    2.720496   -4.400503   -0.064444
H   -0.906999   -2.792990   -1.523943
N    0.767515   -1.794721   -0.631628
C    1.906830    3.427742    1.698730
C    1.909811    2.182534    1.136347
C   -0.027826    3.053952    0.691192
N    0.674909    3.967220    1.399008
H    0.344883    4.886907    1.666810
H    2.649731    3.968655    2.266966
H   -1.039710    3.215795    0.340754
N    0.694276    1.966118    0.512788
H    0.122764    1.299815   -2.560590
C    2.191426    0.066119   -2.713903
O    2.561454    0.484728   -3.824964
H    2.445505   -0.975295   -2.426079
O    1.526063    0.748659   -1.863269
51
IS-1eFe Gsolv= -2720.230141 Hsolv= -2720.146228
Fe    0.506203    0.104213   -0.139752
N   -0.532603   -0.368564    1.426837
C   -1.905226   -0.432203    1.233635
C   -2.313822    0.002675   -0.061418
C   -2.886352   -0.840105    2.133117
C   -3.681485    0.055597   -0.406257
C   -4.247094   -0.814747    1.770402
C   -4.011423    0.564592   -1.691188
C   -4.650297   -0.371163    0.529886
C   -3.023955    0.996742   -2.526964
N    2.145382   -0.220630    1.057871
C    0.124944   -0.693969    2.533081
O   -0.340316   -1.087482    3.632002
C    1.626326   -0.517320    2.427490
N   -1.317194    0.389067   -0.936758
C    2.940217    1.035855    1.062846
C    2.891594   -1.382889    0.511622
H   -2.597961   -1.172468    3.124143
H   -4.987914   -1.143819    2.495914
H   -5.057011    0.617631   -1.988830
H   -5.702480   -0.334698    0.253990
H   -3.228493    1.411991   -3.509429
H    1.899129    0.303233    3.104742
H    2.109590   -1.417582    2.829169
H    3.551611    1.056904    0.152446
H    3.623160    1.079233    1.922572
H    3.522898   -1.856369    1.275342
H    3.560401   -1.021607   -0.280497
C   -1.673341    0.898361   -2.102565
O   -0.741962    1.351220   -2.948774
C    0.821486    4.057675    1.176780
C    2.044672    3.506884    1.513096
C    1.980494    2.180628    1.054067
N    0.102507    3.091077    0.563951
H    0.413567    5.047966    1.327597
H    2.865633    3.995788    2.019550
N    0.796924    1.947482    0.480215
C    0.728370   -3.995996   -0.938655
C    1.933446   -3.723143   -0.317906
C    1.904490   -2.341193   -0.067887
N    0.054856   -2.828143   -1.034471
H    0.303129   -4.918961   -1.308826
H    2.720517   -4.424773   -0.077822
N    0.760506   -1.813312   -0.514932
H   -0.840217    3.140172    0.191598
H   -0.872586   -2.661539   -1.410478
C    2.178043   -0.090953   -2.686936
O    2.559591    0.293911   -3.805597
H    2.381321   -1.140536   -2.386893
O    1.553948    0.637342   -1.841838
H    0.165148    1.219171   -2.563538
55
IS-1Fe Gsolv= -2764.305625 Hsolv= -2764.218568
Fe    0.489828   -0.003785    0.158639
N   -0.511123   -0.127716   -1.498224
C   -1.889456   -0.205012   -1.359027
C   -2.317229   -0.293025   -0.001737
C   -2.857875   -0.214307   -2.359051
C   -3.688430   -0.403181    0.315464
C   -4.224656   -0.308081   -2.033698
C   -4.033444   -0.522866    1.688708
C   -4.644614   -0.403780   -0.725010
C   -3.053352   -0.551240    2.636742
C    1.505531    2.513980   -0.542603
C   -0.589860    2.782517    0.413662
C    1.609358    3.878403   -0.781428
C   -0.548448    4.156655    0.226093
C    0.568718    4.713603   -0.388995
N    0.411856    1.973722    0.037931
N    2.107132    0.200673   -1.035030
C    0.163876   -0.053581   -2.639718
O   -0.279887   -0.063583   -3.814620
C    1.665138    0.008829   -2.447619
C    2.251475   -2.119184   -0.346470
C    0.231525   -2.990105    0.388088
C    2.782424   -3.392304   -0.506933
C    0.698739   -4.291309    0.268316
C    1.997191   -4.495586   -0.187906
N    0.989594   -1.923981    0.094505
N   -1.333274   -0.277818    0.968300
C    3.037951   -0.869949   -0.618716
C    2.633338    1.563000   -0.817802
H   -2.554334   -0.150834   -3.397716
H   -4.955229   -0.309812   -2.839781
H   -5.082485   -0.604029    1.967389
H   -5.699910   -0.484977   -0.471466
H   -3.266416   -0.659560    3.696156
H   -1.447657    2.302945    0.883536
H    2.501761    4.271232   -1.262456
H   -1.382224    4.771095    0.552062
H    0.628963    5.784901   -0.562107
H    2.078738   -0.932033   -2.835265
H    2.069787    0.806274   -3.084454
H   -0.781959   -2.783041    0.729108
H    3.797776   -3.506842   -0.878367
H    0.049442   -5.123522    0.522877
H    2.391500   -5.501994   -0.301739
H    3.531078   -0.552490    0.308605
H    3.822186   -1.048216   -1.368626
H    3.245929    1.906936   -1.662635
H    3.290069    1.544118    0.062617
C   -1.699110   -0.437113    2.227668
O   -0.773933   -0.504936    3.190780
H    0.134422   -0.411326    2.798507
C    1.957672    1.096626    2.593383
O    2.296285    1.085690    3.788770
H    2.059942    2.043135    2.022053
O    1.488166    0.088373    1.962100
53
IS-1fFe Gsolv= -2796.346172 Hsolv= -2796.260005
Fe   -0.483533    0.026321    0.145152
N    0.554389    0.058554   -1.491490
C    1.932713    0.065651   -1.325199
C    2.336422    0.151344    0.039064
C    2.917175    0.008494   -2.306634
C    3.705279    0.195320    0.381453
C    4.280905    0.034393   -1.955405
C    4.029511    0.321480    1.758842
C    4.679558    0.128793   -0.640299
C    3.033483    0.418180    2.685283
C   -1.652087   -2.424657   -0.512486
C   -1.830350   -3.792778   -0.712576
C    0.294951   -4.052790    0.301382
C   -0.826759   -4.637273   -0.289373
N   -0.535477   -1.937101    0.056849
N   -2.087975   -0.097055   -1.073134
C   -0.102193    0.011816   -2.644940
O    0.362831   -0.011695   -3.810580
C   -1.608370    0.024682   -2.483431
C   -2.089478    2.234518   -0.416662
C   -2.528278    3.548111   -0.576847
C   -0.392544    4.186370    0.226663
C   -1.654672    4.559263   -0.238963
N   -0.855658    1.956611    0.039059
N    1.336039    0.204276    0.987395
C   -2.951901    1.042848   -0.703711
C   -2.710224   -1.412996   -0.830282
H    2.629680   -0.053729   -3.350133
H    5.026000   -0.015116   -2.746523
H    5.075562    0.353178    2.057850
H    5.732696    0.158734   -0.367198
H    3.230499    0.534532    3.746950
H   -2.738395   -4.157437   -1.185796
H    1.123154   -4.657968    0.660928
H   -0.891666   -5.714318   -0.408234
H   -1.974820    0.966503   -2.912912
H   -2.034524   -0.778469   -3.098145
H   -3.527198    3.743711   -0.958197
H    0.347783    4.931146    0.506816
H   -1.921452    5.607248   -0.333868
H   -3.502236    0.782769    0.208768
H   -3.690888    1.271565   -1.484626
H   -3.325557   -1.742491   -1.678426
H   -3.379979   -1.334352    0.036593
C    1.683784    0.366692    2.249343
O    0.745108    0.496481    3.195143
H   -0.157123    0.459983    2.786378
N    0.441352   -2.741904    0.462098
N   -0.001112    2.923106    0.356359
C   -2.101672   -0.902848    2.553111
O   -2.556160   -0.806882    3.704449
H   -2.174271   -1.882539    2.035207
O   -1.540258    0.050794    1.911074
53
IS-1gFe Gsolv= -2796.412233 Hsolv= -2796.325730
Fe   -0.486971   -0.004882    0.143971
N    0.534040    0.051481   -1.502892
C    1.908818    0.165923   -1.348045
C    2.311582    0.354061    0.006132
C    2.892977    0.128891   -2.331566
C    3.673279    0.524928    0.335963
C    4.251436    0.277854   -1.991974
C    3.990077    0.754944    1.701985
C    4.646489    0.477070   -0.687239
C    2.993168    0.826140    2.629888
C   -1.420102   -2.582876   -0.442416
C   -1.446864   -3.959212   -0.599942
C   -0.353561   -4.670902   -0.127862
N   -0.354093   -1.979141    0.127217
N   -2.083619   -0.320761   -1.059317
C   -0.122087   -0.094995   -2.648708
O    0.338021   -0.133196   -3.815450
C   -1.625067   -0.176866   -2.474859
C   -2.325040    2.013845   -0.464397
C   -2.883933    3.269856   -0.636248
C   -2.086107    4.362850   -0.329442
N   -1.054083    1.884017   -0.025641
N    1.312331    0.377458    0.960503
C   -3.060640    0.732289   -0.709955
C   -2.569039   -1.689375   -0.791779
H    2.608671   -0.011920   -3.368255
H    4.995565    0.240999   -2.784640
H    5.031286    0.886526    1.990486
H    5.694856    0.604434   -0.424317
H    3.184288    1.019946    3.681206
H   -2.293005   -4.453747   -1.067590
H   -0.317974   -5.754237   -0.220163
H   -2.049147    0.741137   -2.903166
H   -2.009147   -1.004672   -3.084522
H   -3.901240    3.387308   -0.997529
H   -2.470094    5.374812   -0.438848
H   -3.567492    0.445519    0.220247
H   -3.830596    0.858170   -1.483987
H   -3.148290   -2.096594   -1.631106
H   -3.242051   -1.662431    0.076576
C    1.650017    0.641440    2.210374
O    0.706782    0.755752    3.150737
H   -0.191717    0.607124    2.754950
C    0.648086   -2.755919    0.550359
H    1.490547   -2.247584    1.018014
C   -0.364499    3.000063    0.227532
H    0.662431    2.869297    0.566912
N    0.697435   -4.079951    0.456703
N   -0.823134    4.240405    0.100830
C   -1.940872   -1.001044    2.627879
O   -2.309982   -0.914532    3.810183
H   -1.975172   -1.994079    2.132949
O   -1.512485   -0.019452    1.927487
53
IS-1hFe Gsolv= -2796.396467 Hsolv= -2796.309539
Fe   -0.488290    0.010573    0.156176
N    0.526034    0.087222   -1.493564
C    1.905209    0.144030   -1.343617
C    2.323462    0.243438    0.014839
C    2.880117    0.122152   -2.336466
C    3.693556    0.332239    0.341915
C    4.245705    0.195935   -2.001492
C    4.029349    0.463204    1.716452
C    4.657179    0.301494   -0.690877
C    3.042877    0.522540    2.656061
C   -1.546377   -2.480069   -0.508888
C   -1.634231   -3.850363   -0.723876
N   -0.447751   -1.952618    0.068550
N   -2.102961   -0.178622   -1.048324
C   -0.141656    0.018463   -2.640798
O    0.312726    0.014900   -3.809852
C   -1.645337   -0.021611   -2.462149
C   -2.187685    2.141848   -0.386017
C   -2.656271    3.439937   -0.548783
N   -0.933524    1.924318    0.057850
N    1.331827    0.260094    0.977540
C   -3.012290    0.920811   -0.656432
C   -2.660677   -1.526681   -0.811529
H    2.582736    0.049638   -3.376364
H    4.982332    0.173594   -2.801623
H    5.077407    0.528296    2.002795
H    5.711767    0.366740   -0.430125
H    3.249472    0.640836    3.715620
H   -2.516203   -4.264735   -1.208988
H   -2.046367    0.914004   -2.874002
H   -2.052183   -0.829133   -3.084133
H   -3.664372    3.607364   -0.923792
H   -3.527370    0.630221    0.267480
H   -3.778641    1.116846   -1.419409
H   -3.267705   -1.878179   -1.656558
H   -3.325733   -1.482357    0.061584
C    1.689470    0.429497    2.238406
O    0.760299    0.528798    3.193364
H   -0.148024    0.454922    2.798074
C    0.524753   -2.791512    0.442592
H    1.407862   -2.363243    0.912678
C   -0.174187    2.989039    0.336632
H    0.840791    2.808933    0.685218
N   -0.670697   -4.697060   -0.352773
N   -1.912222    4.510840   -0.260623
C    0.400490   -4.159291    0.236778
H    1.194866   -4.830254    0.553422
C   -0.674497    4.275653    0.182751
H   -0.050532    5.133246    0.421126
C   -2.024903   -0.984861    2.587510
O   -2.390761   -0.924506    3.771660
H   -2.147839   -1.943626    2.042171
O   -1.503013   -0.012013    1.939275
53
TS-1aFe Gsolv= -2775.461823 Hsolv= -2775.377389
N   -0.654897   -0.053285   -1.540699
C    2.723771   -0.704023   -0.835803
C    2.359299    1.559059   -0.494308
C    3.996351   -0.459618   -1.335931
C    3.627246    1.878336   -0.959114
C    4.459294    0.850788   -1.393879
N    1.911250    0.295849   -0.430819
N    0.722631   -2.085116   -0.664661
C   -0.604345   -0.943536   -2.508261
O   -1.121371   -0.891096   -3.651325
C    0.225773   -2.139653   -2.079511
C   -1.277373   -2.718738    0.560472
C   -2.620567   -0.940373    1.192747
C   -2.319299   -3.617644    0.744528
C   -3.702591   -1.780386    1.415807
C   -3.551463   -3.143586    1.183990
N   -1.427175   -1.392423    0.778058
C    0.103314   -3.143634    0.161582
C    2.199351   -2.090977   -0.613347
H    1.672904    2.333244   -0.153416
H    4.611884   -1.294219   -1.662903
H    3.946524    2.915907   -0.984126
H    5.454426    1.066826   -1.773798
H   -0.374741   -3.046019   -2.230590
H    1.079199   -2.214877   -2.765652
H   -2.701876    0.133483    1.354965
H   -2.156387   -4.673668    0.543355
H   -4.645589   -1.363749    1.756842
H   -4.381668   -3.827899    1.337766
H    0.706975   -3.253166    1.072606
H    0.092378   -4.115638   -0.351805
H    2.636233   -2.805309   -1.325810
H    2.500314   -2.407488    0.394805
N   -1.438185    3.615865    1.467603
C   -0.757631    2.459658    1.567008
N   -0.643203    1.521958    0.616549
C   -1.285468    1.885236   -0.502788
C   -2.014864    3.041993   -0.748506
C   -2.068515    3.917665    0.328691
N   -1.336514    1.139630   -1.629239
C   -2.093090    1.862286   -2.535302
N   -2.516757    3.006754   -2.041837
O   -0.162355    2.277971    2.740989
H   -2.610085    4.861462    0.294665
H   -2.289049    1.489198   -3.531682
H    0.388133    1.457464    2.806634
C    1.982603   -0.514215    2.936391
O    1.498041    0.401674    3.634419
H    1.828260   -1.578858    3.155212
H    0.898073   -0.668382    1.650640
O    3.164396   -0.347599    2.288583
H    3.329342    0.607262    2.195542
Fe    0.168240   -0.347677    0.220152
54
TS-1bFe Gsolv= -2813.584676 Hsolv= -2813.499844
N    0.619517   -0.032105   -1.538095
C    1.901048    0.399935   -1.355704
C    2.214090    0.662822    0.012694
C    3.510788    1.072971    0.311805
C    4.036705    0.987862   -1.888987
C    1.577103    0.698995    2.234934
C    2.944341    1.121300    2.506509
C   -1.030451   -2.881044   -0.235338
C    1.095791   -2.675420    0.668698
C   -0.903229   -4.261258   -0.312279
C    1.287512   -4.049035    0.638617
C    0.271751   -4.855997    0.136145
N   -0.039266   -2.098258    0.246056
N   -1.924825   -0.804095   -1.119278
C    0.023143   -0.374431   -2.695433
O    0.490324   -0.352304   -3.846192
C   -1.402310   -0.854539   -2.515295
C   -2.462879    1.552534   -0.827420
C   -0.700468    2.818703   -0.006549
C   -3.158689    2.696825   -1.196013
C   -1.343276    4.003571   -0.331704
C   -2.593238    3.941371   -0.940695
N   -1.245808    1.615990   -0.244837
N    1.238076    0.476629    0.953204
C   -3.028071    0.173123   -0.992607
C   -2.281095   -2.154527   -0.629404
H    4.773128    1.125267   -2.680114
H    3.193626    1.293433    3.554489
H    1.868296   -2.007257    1.045638
H   -1.719432   -4.852267   -0.720111
H    2.222016   -4.470110    0.996763
H    0.394787   -5.934754    0.088165
H   -2.041998   -0.258348   -3.178466
H   -1.447402   -1.884320   -2.893717
H    0.280980    2.818522    0.465052
H   -4.130011    2.601440   -1.674904
H   -0.863959    4.953619   -0.115780
H   -3.119812    4.850967   -1.217514
H   -3.606785   -0.079475   -0.095017
H   -3.719022    0.124239   -1.845656
H   -2.859085   -2.721501   -1.372571
H   -2.910938   -2.035959    0.263144
O    0.768135    0.550099    3.206446
H   -0.721541    1.125296    3.110082
C   -2.280224    0.163036    2.588766
O   -1.697907    1.312779    2.958608
H   -3.249413    0.302714    2.107271
H   -1.467240   -0.468911    1.483468
O   -2.354037   -0.829997    3.527354
H   -1.507306   -0.891817    3.999723
N    3.872085    1.307129    1.612945
N    4.441878    1.245015   -0.660661
N    2.823284    0.569108   -2.302525
Fe   -0.445603   -0.158156    0.086855
54
TS-1cFe Gsolv= -2651.174590 Hsolv= -2651.090495
O   -0.467047   -1.366013   -3.861943
N    0.337757    1.816310   -0.308284
N   -0.117253   -0.073230   -1.969895
N   -0.411227   -2.078626   -0.230895
N    1.870115   -0.698828   -0.108043
N   -1.984273    0.051867    0.113093
C    0.562419    2.697743    0.678538
C    0.808566    4.049070    0.434485
H    0.986544    4.722165    1.267788
C    0.817950    4.478909   -0.883812
H    1.008898    5.525115   -1.110666
C    0.583120    3.569586   -1.916333
H    0.582609    3.879952   -2.958331
C    0.344253    2.242065   -1.595459
C    0.070741    1.190494   -2.636482
H   -0.818018    1.486648   -3.221290
H    0.904780    1.166455   -3.358962
C   -0.362331   -1.186271   -2.607035
C   -0.545494   -2.385942   -1.690431
H   -1.537407   -2.815192   -1.885930
H    0.182545   -3.157558   -1.974541
C    0.743532   -2.772674    0.371671
H    0.803940   -3.827018    0.063111
H    0.616612   -2.751989    1.463253
C    2.005731   -2.035882    0.036537
C    3.239799   -2.665553   -0.063264
H    3.299564   -3.745490    0.048049
C    4.374648   -1.897254   -0.302843
H    5.351795   -2.366789   -0.381026
C    4.233735   -0.520969   -0.451644
H    5.089297    0.118172   -0.648921
C    2.965460    0.035261   -0.357850
H    2.811020    1.106881   -0.480441
C   -1.676356   -2.307647    0.493436
H   -1.445770   -2.376406    1.566414
H   -2.160783   -3.250875    0.197580
C   -2.595737   -1.140169    0.291659
C   -3.978634   -1.256666    0.348349
H   -4.427561   -2.238494    0.477263
C   -4.759832   -0.110637    0.239243
H   -5.843797   -0.175767    0.284482
C   -4.129015    1.116409    0.059008
H   -4.696691    2.037202   -0.037755
C   -2.743372    1.151833   -0.010135
H   -2.211739    2.090559   -0.163460
O    0.541123    2.222026    1.928475
H    0.352344    1.219380    1.843057
C   -0.046378   -0.752026    3.988722
O   -0.941690    0.034186    4.249029
H   -0.205383   -1.795551    3.680560
H    0.065825   -0.164416    1.604920
O    1.251391   -0.485088    4.104957
H    1.366994    0.445453    4.376744
Fe   -0.016074   -0.103908   -0.025118
53
TS-1dFe Gsolv= -2721.383749 Hsolv= -2721.300104
N   -0.685256    1.079964   -1.108636
C   -2.042895    0.799630   -1.075562
C   -2.366038   -0.270981   -0.186478
C   -3.085392    1.397822   -1.776906
C   -3.690248   -0.733498   -0.036112
C   -4.412287    0.948786   -1.608282
C   -3.898284   -1.828681    0.846389
C   -4.722586   -0.095748   -0.763998
C   -2.841574   -2.395919    1.506420
N    1.985382    1.105862   -0.621263
C   -0.076054    2.010279   -1.827875
O   -0.579744    2.835151   -2.636925
C    1.432713    2.046685   -1.639536
N   -1.318887   -0.830790    0.504141
C    2.933307    0.142689   -1.231834
C    2.566284    1.838954    0.529689
H   -2.875598    2.213119   -2.461003
H   -5.203978    1.444822   -2.166262
H   -4.908395   -2.210586    0.984599
H   -5.748287   -0.439993   -0.644121
H   -2.965117   -3.235219    2.184936
H    1.886462    1.836760   -2.617805
H    1.717604    3.078345   -1.390935
H    3.502536   -0.316816   -0.411619
H    3.649436    0.637069   -1.904770
H    3.212915    2.668995    0.208223
H    3.185703    1.127037    1.092825
C   -1.546876   -1.858095    1.301835
O   -0.494729   -2.390950    1.936525
C    1.231053    3.396615    2.173497
C    1.436705    2.302949    1.380742
C   -0.531622    2.062256    2.255029
N   -0.018698    3.224069    2.725573
H   -0.458922    3.834944    3.405690
H    1.847411    4.255161    2.399890
H   -1.512722    1.692217    2.525197
N    0.328535    1.476692    1.445705
C    2.349486   -1.714166   -3.003334
C    2.133589   -0.908251   -1.921034
C    0.403708   -2.207718   -2.071923
N    1.245891   -2.534657   -3.081247
H    1.113796   -3.297419   -3.738324
H    3.170425   -1.784632   -3.702296
H   -0.543778   -2.702825   -1.897521
N    0.914744   -1.229650   -1.351821
H    0.299154   -1.816659    1.659658
C    3.179613   -1.994799    2.296427
O    3.095085   -3.049548    1.712196
H    3.781184   -1.138643    1.967080
H    1.329249   -0.888739    1.146470
O    2.631875   -1.744427    3.489067
H    2.072807   -2.503171    3.754286
Fe    0.415089   -0.004510    0.119356
53
TS-1eFe Gsolv= -2721.337913 Hsolv= -2721.254360
N    0.741124   -1.055356   -1.031774
C    2.077708   -0.707279   -0.921318
C    2.300335    0.438532   -0.100181
C    3.178408   -1.330202   -1.504016
C    3.610276    0.925184    0.104398
C    4.480546   -0.842885   -1.285390
C    3.760423    2.081553    0.914733
C    4.704641    0.264459   -0.497766
C    2.657956    2.688209    1.436965
N   -1.922794   -1.312865   -0.596425
C    0.245196   -2.102448   -1.678947
O    0.853201   -2.949956   -2.381521
C   -1.259206   -2.245994   -1.556700
N    1.187129    1.038584    0.467605
C   -2.977901   -0.519769   -1.280602
C   -2.432889   -2.042618    0.594963
H    3.026470   -2.198231   -2.135238
H    5.317762   -1.354707   -1.755094
H    4.757507    2.478432    1.096334
H    5.708845    0.649225   -0.329919
H    2.717548    3.585885    2.045237
H   -1.677360   -2.094691   -2.560738
H   -1.483244   -3.286844   -1.286935
H   -3.696453   -0.177123   -0.526337
H   -3.537842   -1.129634   -2.002647
H   -2.952425   -2.969698    0.314855
H   -3.158487   -1.393317    1.102499
C    1.374475    2.140184    1.172223
O    0.349732    2.811241    1.709764
C   -1.717670    2.477236   -3.027378
C   -2.728561    1.536835   -2.954034
C   -2.333834    0.662623   -1.926731
N   -0.797936    2.148729   -2.092140
H   -1.581541    3.337780   -3.668224
H   -3.624046    1.490581   -3.558593
N   -1.162081    1.049986   -1.414990
C    0.255662   -2.965023    2.947083
C   -0.967465   -3.326628    2.412970
C   -1.279712   -2.301689    1.504878
N    0.615689   -1.798338    2.366304
H    0.888204   -3.442125    3.683397
H   -1.549832   -4.207599    2.646213
N   -0.312578   -1.378812    1.493801
H    0.073349    2.616948   -1.866935
H    1.463456   -1.258648    2.504299
H   -0.544820    2.596243    1.347064
C   -2.659472    1.722776    1.548664
O   -2.297055    2.898057    1.236143
H   -3.493941    1.227285    1.028076
H   -1.576955    0.764354    1.085986
O   -2.731633    1.378506    2.898134
H   -2.100850    1.946118    3.371220
Fe   -0.482411   -0.017109    0.076760
57
TS-1Fe Gsolv= -2765.406870 Hsolv= -2765.321163
Fe   -0.444120   -0.208311    0.114593
N    0.652283   -0.086429   -1.502099
C    1.893511    0.503981   -1.336229
C    2.147184    0.934134    0.002106
C    2.884021    0.691860   -2.297600
C    3.399909    1.497834    0.334709
C    4.116609    1.278805   -1.957854
C    1.379339    1.122017    2.184873
C    3.618883    1.854223    1.690925
C    4.383031    1.671820   -0.665356
C    2.626643    1.663132    2.604100
C   -0.600996   -3.000609    0.005464
C    1.438085   -2.411823    0.933688
C   -0.264264   -4.347323    0.029147
C    1.836902   -3.739234    1.006420
C    0.972436   -4.725632    0.542575
N    0.242680   -2.041545    0.449330
N   -1.765839   -1.166716   -1.072413
C    0.174225   -0.627658   -2.615073
O    0.703613   -0.682247   -3.754995
C   -1.195273   -1.255748   -2.448246
C   -2.641243    1.099742   -1.022024
C   -1.106358    2.676960   -0.295210
C   -3.474086    2.090944   -1.525591
C   -1.893745    3.721202   -0.758747
C   -3.098526    3.423471   -1.388483
N   -1.468013    1.390465   -0.417080
N    1.139495    0.746217    0.936770
C   -2.999832   -0.356766   -1.056861
C   -1.933628   -2.502918   -0.465920
H    2.699948    0.374751   -3.317796
H    4.867445    1.411595   -2.733914
H    4.577178    2.280786    1.981981
H    5.339202    2.113452   -0.390616
H    2.741004    1.927115    3.651455
H    2.089733   -1.610036    1.278859
H   -0.969267   -5.081631   -0.352911
H    2.813258   -3.986271    1.412728
H    1.258455   -5.773680    0.574609
H   -1.874942   -0.776328   -3.165240
H   -1.122371   -2.308049   -2.754765
H   -0.152809    2.863616    0.196953
H   -4.402983    1.810814   -2.016669
H   -1.558588    4.746318   -0.631669
H   -3.734742    4.216996   -1.771705
H   -3.560211   -0.606532   -0.146307
H   -3.654406   -0.585590   -1.910262
H   -2.405906   -3.215672   -1.157744
H   -2.592484   -2.394410    0.407220
O    0.467050    0.979906    3.147047
H   -0.512747    1.134092    2.898181
C   -2.519867    0.337669    2.487755
O   -1.961393    1.400725    2.868570
H   -3.320753    0.337074    1.738817
H   -1.412104   -0.387335    1.453526
O   -2.703146   -0.696253    3.362492
H   -2.075791   -0.586485    4.097986
55
TS-1fFe Gsolv= -2797.455272 Hsolv= -2797.368926
N   -0.674887   -0.170876   -1.613709
C   -2.044067   -0.048518   -1.421387
C   -2.396394    0.091506   -0.045169
C   -3.067966   -0.038878   -2.362051
C   -3.739632    0.234444    0.360545
C   -4.411112    0.105308   -1.953956
C   -1.628633    0.210644    2.141276
C   -3.985543    0.366944    1.754359
C   -4.753964    0.239264   -0.625869
C   -2.945547    0.355096    2.642996
C    1.891338    2.109960   -0.800801
C    2.254034    3.419114   -1.103333
C    0.193287    4.046441   -0.123420
C    1.379106    4.426970   -0.749985
N    0.717264    1.818356   -0.206251
N    1.989823   -0.286537   -1.208514
C   -0.032744   -0.330827   -2.761395
O   -0.506495   -0.420072   -3.923402
C    1.477834   -0.415158   -2.608586
C    1.693223   -2.533001   -0.332450
C    1.959348   -3.898752   -0.332385
C   -0.182039   -4.152601    0.643129
C    0.995062   -4.741235    0.182993
N    0.530726   -2.037130    0.135242
N   -1.362634    0.083687    0.856968
C    2.691395   -1.507522   -0.766646
C    2.793110    0.938255   -1.027332
H   -2.832818   -0.141427   -3.416114
H   -5.189037    0.108933   -2.714719
H   -5.010643    0.478458    2.103174
H   -5.792257    0.348759   -0.318035
H   -3.093644    0.455877    3.714230
H    3.201574    3.617239   -1.598173
H   -0.542611    4.784049    0.186865
H    1.591098    5.472870   -0.948318
H    1.805827   -1.372250   -3.035947
H    1.922527    0.368099   -3.237516
H    2.902483   -4.266847   -0.728312
H   -0.990247   -4.753565    1.052601
H    1.129446   -5.817499    0.222998
H    3.307566   -1.252032    0.106135
H    3.360188   -1.910268   -1.541260
H    3.477432    1.118241   -1.868996
H    3.404810    0.814263   -0.122881
O   -0.597122    0.203888    2.995518
H    0.225812    0.102791    2.418771
C    2.966914    0.567264    3.005399
O    2.661860   -0.305899    3.793610
H    3.729828    0.453280    2.221269
H    1.304651   -0.044080    1.372841
O    2.494650    1.805797    3.027470
H    1.827056    1.888172    3.735644
N   -0.415042   -2.843118    0.610374
N   -0.135633    2.782466    0.131195
Fe    0.410805   -0.092607    0.030247
55
TS-1gFe Gsolv= -2797.521776 Hsolv= -2797.435929
N    0.697032   -0.020536   -1.527214
C    2.002272    0.380374   -1.290691
C    2.264533    0.683749    0.078097
C    3.041288    0.496881   -2.210365
C    3.564550    1.056254    0.485926
C    4.327894    0.887242   -1.795437
C    1.439754    0.865100    2.236675
C    3.770956    1.307659    1.867873
C    4.597833    1.157531   -0.472245
C    2.724339    1.211728    2.734628
C   -0.988181   -2.843621   -0.216928
C    1.064285   -2.607673    0.793688
C   -0.827042   -4.219224   -0.200044
C    0.343623   -4.711750    0.358608
N   -0.030958   -2.032031    0.285155
N   -1.852647   -0.812158   -1.229293
C    0.193237   -0.432970   -2.684449
O    0.751912   -0.490986   -3.807628
C   -1.248988   -0.890225   -2.594813
C   -2.464903    1.533178   -0.960149
C   -0.815587    2.847447   -0.040742
C   -3.173865    2.676805   -1.292545
C   -2.612981    3.894779   -0.938020
N   -1.271794    1.624417   -0.334084
N    1.206743    0.576652    0.968064
C   -2.977338    0.146459   -1.194345
C   -2.215427   -2.153025   -0.721963
H    2.853876    0.279290   -3.255690
H    5.117497    0.967977   -2.539389
H    4.764150    1.584485    2.216521
H    5.593307    1.449759   -0.143277
H    2.825852    1.410007    3.797532
H    1.824378   -1.937149    1.192971
H   -1.586608   -4.877700   -0.610954
H    0.528263   -5.782941    0.402002
H   -1.838829   -0.287931   -3.297696
H   -1.297149   -1.923437   -2.963486
H    0.147684    2.894901    0.465505
H   -4.129284    2.614468   -1.805141
H   -3.124732    4.826990   -1.167381
H   -3.635823   -0.111181   -0.355230
H   -3.591377    0.100434   -2.103921
H   -2.733008   -2.760332   -1.477378
H   -2.896184   -2.027502    0.131484
O    0.466260    0.828369    3.152027
H   -0.458637    0.933523    2.807254
C   -2.512216    0.051086    2.399613
O   -2.168036    1.151987    2.929540
H   -3.398031   -0.013226    1.748276
H   -1.496953   -0.283013    1.341018
O   -2.457356   -1.112307    3.164197
H   -1.777516   -0.977599    3.845056
N    1.295860   -3.914032    0.860575
N   -1.433535    3.991871   -0.308695
Fe   -0.449855   -0.116243    0.046579
55
TS-1hFe Gsolv= -2797.504518 Hsolv= -2797.419138
N    0.712462   -0.007823   -1.590791
C    2.074483    0.129299   -1.361840
C    2.389098    0.290680    0.020542
C    3.125564    0.123607   -2.272770
C    3.720341    0.432156    0.463220
C    4.456549    0.269631   -1.828813
C    1.559281    0.428665    2.188515
C    3.926500    0.577980    1.862693
C    4.762438    0.420188   -0.493165
C    2.863054    0.576267    2.723231
C   -1.521972   -2.458097   -0.403818
C    0.529341   -2.726652    0.597112
C   -1.645486   -3.838559   -0.482636
C    0.368357   -4.103520    0.527388
N   -0.417501   -1.897615    0.135221
N   -1.955323   -0.232063   -1.253060
C    0.104304   -0.180158   -2.756268
O    0.611412   -0.245604   -3.904715
C   -1.406583   -0.312763   -2.642662
C   -1.988460    2.156536   -0.861035
C   -0.047109    3.014637    0.020598
C   -2.391078    3.444668   -1.185782
C   -0.487113    4.293811   -0.290504
N   -0.800891    1.941701   -0.254849
N    1.328717    0.293534    0.895946
C   -2.834028    0.942638   -1.077644
C   -2.586371   -1.502019   -0.837937
H    2.919748    0.006034   -3.331263
H    5.255260    0.262773   -2.567566
H    4.941921    0.689831    2.238689
H    5.791683    0.532162   -0.157595
H    2.983161    0.683534    3.797286
H    1.424013   -2.281394    1.028065
H   -2.533526   -4.273802   -0.938028
H    1.144303   -4.758945    0.915485
H   -1.861837    0.468998   -3.265525
H   -1.693812   -1.270579   -3.097660
H    0.913921    2.845152    0.502309
H   -3.341007    3.600220   -1.694584
H    0.133355    5.153228   -0.047996
H   -3.434377    0.783047   -0.171283
H   -3.526302    1.078292   -1.920969
H   -3.218902   -1.933053   -1.625987
H   -3.229855   -1.294289    0.026678
O    0.507278    0.421360    3.014439
H   -0.303832    0.312434    2.423100
C   -3.029557   -0.566938    3.129512
O   -2.903273    0.436639    3.807486
H   -3.726357   -0.660921    2.283893
H   -1.352094    0.113244    1.345802
O   -2.375488   -1.702653    3.336573
H   -1.753695   -1.589416    4.080821
N   -0.711647   -4.673551   -0.015557
N   -1.655672    4.523050   -0.897292
Fe   -0.415602    0.049669    0.025534
51
IS-1aCo Gsolv= -2893.222653 Hsolv= -2893.140258
Co    0.037295   -0.381355    0.156916
N   -0.138351    0.323440   -1.597150
C    2.533990   -1.404159   -0.439703
C    2.735972    0.793833    0.314112
C    3.903169   -1.497029   -0.638478
C    4.111130    0.758536    0.156039
C    4.701936   -0.400385   -0.337811
N    1.967612   -0.264599    0.013006
N    0.222081   -2.091914   -0.795075
C   -0.180900   -0.450589   -2.674585
O   -0.318093   -0.089838   -3.851687
C   -0.070862   -1.899189   -2.264566
C   -2.045092   -2.181304    0.017062
C   -2.895673   -0.056800    0.462753
C   -3.317375   -2.730335    0.015820
C   -4.191918   -0.545657    0.491932
C   -4.405783   -1.900419    0.261527
N   -1.849492   -0.861736    0.229647
C   -0.796731   -2.979419   -0.171325
C    1.614874   -2.572156   -0.588475
H    2.235731    1.681850    0.692142
H    4.324963   -2.425536   -1.012965
H    4.700254    1.632684    0.413441
H    5.777443   -0.451593   -0.482653
H   -1.022238   -2.386349   -2.509145
H    0.705431   -2.387296   -2.862184
H   -2.690333    0.997958    0.627992
H   -3.439922   -3.792625   -0.176115
H   -5.014245    0.135111    0.686342
H   -5.413133   -2.307287    0.267136
H   -0.418341   -3.295575    0.808637
H   -0.961782   -3.874677   -0.782754
H    1.924996   -3.239817   -1.399480
H    1.643099   -3.161225    0.337412
N   -0.571605    3.542983    1.872421
C   -0.393686    2.217590    1.847430
N   -0.243730    1.489446    0.729152
C   -0.346836    2.224512   -0.378318
C   -0.546176    3.587655   -0.497844
C   -0.644604    4.238559    0.728597
N   -0.289971    1.696746   -1.608955
C   -0.458513    2.765762   -2.484007
N   -0.607800    3.906617   -1.849345
O   -0.375080    1.594842    3.014608
H   -0.790771    5.313304    0.815933
H   -0.457046    2.624189   -3.556113
C    1.119650   -1.391716    2.700302
O    1.095040   -1.479689    3.928010
H    2.022538   -1.703814    2.142187
O    0.120555   -0.942150    2.009824
H   -0.293611    0.621350    2.868722
52
IS-1bCo Gsolv= -2931.340920 Hsolv= -2931.258056
Co   -0.481536   -0.026325    0.116986
N    0.475501    0.062419   -1.523645
C   -1.379227   -2.581525   -0.436831
C    0.742489   -2.683177    0.522754
C   -1.415990   -3.959480   -0.585049
C    0.759639   -4.064155    0.422058
C   -0.331316   -4.711051   -0.149715
N   -0.303851   -1.959956    0.094541
N   -2.079420   -0.313037   -0.967588
C   -0.239542   -0.063451   -2.671140
O    0.191780   -0.092377   -3.821629
C   -1.722477   -0.102454   -2.410012
C   -2.308001    1.993300   -0.319483
C   -0.241671    2.924528    0.227142
C   -2.883770    3.248533   -0.435854
C   -0.759447    4.206583    0.140865
C   -2.099648    4.370657   -0.193130
N   -1.005947    1.844585    0.009196
C   -3.056751    0.716408   -0.519170
C   -2.549491   -1.703283   -0.730857
H    1.578218   -2.143660    0.960210
H   -2.293347   -4.423954   -1.026384
H    1.621709   -4.614452    0.784608
H   -0.339016   -5.792543   -0.252452
H   -2.124998    0.861106   -2.746432
H   -2.186899   -0.875164   -3.031141
H    0.803768    2.757649    0.473026
H   -3.930306    3.331590   -0.715323
H   -0.112077    5.056802    0.329456
H   -2.528412    5.365573   -0.274589
H   -3.492097    0.392104    0.432988
H   -3.868755    0.821177   -1.249299
H   -3.135867   -2.068555   -1.581142
H   -3.217298   -1.701868    0.139960
C    3.583511    0.551496    0.231717
C    2.238707    0.350428   -0.043442
N    1.271503    0.341692    0.922836
C    1.661918    0.598742    2.155197
C    3.063683    0.789661    2.433770
N    3.990493    0.761314    1.522127
N    4.498118    0.549618   -0.765149
C    4.015827    0.369706   -1.980367
N    2.730334    0.199250   -2.364522
C    1.831254    0.191518   -1.391490
H    3.341485    0.966174    3.471786
H    4.741390    0.361311   -2.791716
O    0.824993    0.706977    3.160225
C   -1.809780   -1.040739    2.558791
O   -2.095317   -0.935669    3.750722
H   -1.938679   -2.010681    2.044251
O   -1.352108   -0.049520    1.858788
H   -0.108767    0.578214    2.839600
52
IS-1cCo Gsolv= -2768.950796 Hsolv= -2768.869541
Co   -0.035318   -0.168744    0.062786
O    0.335463   -1.320661   -3.706168
N   -0.194247    1.800402   -0.088513
N    0.010290   -0.089034   -1.797379
N    0.064272   -2.115111   -0.150082
N    1.907198   -0.223622    0.089421
N   -1.958414   -0.491372    0.075336
C   -0.498481    2.696907    0.870943
C   -0.541573    4.069641    0.611283
H   -0.775278    4.742165    1.430665
C   -0.307845    4.513573   -0.674023
H   -0.344255    5.576412   -0.897971
C   -0.047064    3.588146   -1.685472
H    0.112370    3.893835   -2.715618
C   -0.000198    2.247948   -1.363298
C    0.276949    1.199263   -2.389096
H   -0.346184    1.374922   -3.277635
H    1.326081    1.275277   -2.723900
C    0.131289   -1.216891   -2.477610
C   -0.057500   -2.437717   -1.613602
H   -1.055110   -2.847007   -1.813736
H    0.668824   -3.209785   -1.887438
C    1.376172   -2.554301    0.386777
H    1.683997   -3.508399   -0.056332
H    1.271848   -2.721595    1.466815
C    2.393254   -1.481278    0.168361
C    3.757774   -1.729358    0.163606
H    4.112822   -2.754737    0.218275
C    4.636014   -0.653744    0.107931
H    5.709185   -0.823344    0.109101
C    4.125749    0.639703    0.057384
H    4.777112    1.507062    0.025313
C    2.752102    0.817627    0.042791
H    2.314608    1.812415    0.004498
C   -1.090246   -2.665357    0.607223
H   -0.843696   -2.654015    1.674862
H   -1.288983   -3.703344    0.312734
C   -2.264979   -1.776293    0.354461
C   -3.581513   -2.208322    0.408718
H   -3.792019   -3.252787    0.621666
C   -4.599011   -1.288655    0.182048
H   -5.638511   -1.602104    0.222989
C   -4.271700    0.031091   -0.112876
H   -5.036126    0.776362   -0.307214
C   -2.935627    0.393414   -0.166847
H   -2.635009    1.410061   -0.408880
O   -0.797489    2.296729    2.103997
H   -0.722200    1.313604    2.193470
O   -0.122337   -0.227351    2.028244
C    0.818330   -0.311698    2.911851
H    1.830994   -0.577739    2.553128
O    0.632865   -0.108990    4.113325
55
IS-1Co Gsolv= -2883.185960 Hsolv= -2883.103036
Co    0.486603    0.073094    0.117463
N   -0.451738   -0.153490   -1.499705
C   -1.809699   -0.429093   -1.358289
C   -2.194195   -0.636088   -0.013531
C   -2.773107   -0.524946   -2.354186
C   -3.524376   -0.952615    0.320224
C   -4.106524   -0.824253   -2.016259
C   -1.489553   -0.817122    2.200548
C   -3.810291   -1.185507    1.692363
C   -4.486412   -1.038563   -0.708949
C   -2.810289   -1.132187    2.616423
C    1.020662    2.724893   -0.443443
C   -1.105857    2.529683    0.491637
C    0.864880    4.094009   -0.598522
C   -1.316813    3.894447    0.382807
C   -0.320566    4.686541   -0.179168
N    0.037168    1.960948    0.080172
N    2.024500    0.578358   -0.983629
C    0.211428    0.058684   -2.641777
O   -0.244289    0.006136   -3.796169
C    1.673880    0.345546   -2.424099
C    2.560545   -1.684138   -0.361017
C    0.647790   -2.881292    0.223745
C    3.289741   -2.853440   -0.511862
C    1.323468   -4.085172    0.105000
C    2.663757   -4.070486   -0.267335
N    1.260141   -1.709244    0.003026
N   -1.196626   -0.525400    0.939542
C    3.133347   -0.318812   -0.563143
C    2.303884    2.013340   -0.725765
H   -2.495788   -0.373123   -3.390807
H   -4.843059   -0.891579   -2.813244
H   -4.829504   -1.424081    1.989405
H   -5.515199   -1.278847   -0.449591
H   -2.974591   -1.331142    3.670941
H   -1.859848    1.876186    0.923770
H    1.672848    4.676231   -1.032803
H   -2.252094    4.319789    0.731777
H   -0.464551    5.758060   -0.286984
H    2.240717   -0.514283   -2.802078
H    1.969188    1.212110   -3.025622
H   -0.403614   -2.848461    0.498186
H    4.329959   -2.797408   -0.820404
H    0.796786   -5.014491    0.296468
H    3.214927   -5.000360   -0.376978
H    3.541225    0.052986    0.383408
H    3.939710   -0.316210   -1.307158
H    2.850293    2.464322   -1.561812
H    2.951017    2.088792    0.157420
O   -0.551098   -0.846290    3.137337
H    0.332283   -0.618622    2.753068
O    1.441423    0.260122    1.820832
C    1.655808    1.307299    2.551510
H    1.425138    2.294120    2.107261
O    2.093056    1.243767    3.701371
51
IS-1dCo Gsolv= -2839.163172 Hsolv= -2839.082233
Co    0.516870    0.087664   -0.115415
N   -0.460814   -0.437563    1.405477
C   -1.841526   -0.460920    1.227353
C   -2.248562    0.086956   -0.012395
C   -2.812629   -0.925259    2.105022
C   -3.611819    0.199770   -0.344322
C   -4.174521   -0.842894    1.756087
C   -3.927745    0.833175   -1.576323
C   -4.578812   -0.288243    0.561043
C   -2.932613    1.332599   -2.362216
N    2.150701   -0.373678    0.921232
C    0.224446   -0.872019    2.467658
O   -0.243043   -1.323110    3.528244
C    1.716984   -0.731863    2.310963
N   -1.244788    0.527579   -0.854021
C    3.011793    0.849260    0.942472
C    2.809096   -1.534100    0.249987
H   -2.521195   -1.343131    3.061649
H   -4.915401   -1.217445    2.458236
H   -4.970670    0.932918   -1.870238
H   -5.632092   -0.208684    0.300474
H   -3.127249    1.852531   -3.295229
H    2.048830    0.049802    3.005534
H    2.200096   -1.663706    2.625981
H    3.536847    0.905912   -0.017226
H    3.760109    0.776542    1.740454
H    3.471333   -2.060595    0.946149
H    3.432679   -1.142430   -0.562668
C   -1.579756    1.181233   -1.957510
O   -0.659754    1.733949   -2.738729
C    1.609319   -3.711737   -0.630913
C    1.727382   -2.395694   -0.295524
C   -0.252815   -2.643851   -1.185594
N    0.358428   -3.842136   -1.192936
H   -0.047612   -4.700371   -1.550531
H    2.286424   -4.546924   -0.530030
H   -1.253410   -2.468703   -1.558737
N    0.558076   -1.748620   -0.654076
C    2.170357    3.254243    1.647841
C    2.090760    2.004933    1.107361
C    0.144591    2.950950    0.796519
N    0.937608    3.832157    1.432973
H    0.664815    4.769228    1.709251
H    2.971776    3.775569    2.149814
H   -0.884022    3.142575    0.519215
N    0.822545    1.839356    0.584294
H    0.248458    1.566990   -2.382136
C    1.954346   -0.039807   -2.696469
O    2.385723    0.459754   -3.737848
H    1.923829   -1.139927   -2.583982
O    1.518200    0.666014   -1.703745
51
IS-1eCo Gsolv= -2839.108461 Hsolv= -2839.026833
Co    0.513196    0.085456   -0.105789
N   -0.477287   -0.350415    1.431953
C   -1.855135   -0.425878    1.238822
C   -2.256791    0.009241   -0.045234
C   -2.825620   -0.845473    2.139337
C   -3.617104    0.059140   -0.402281
C   -4.183655   -0.827480    1.767659
C   -3.931152    0.584856   -1.684417
C   -4.584320   -0.380408    0.527043
C   -2.937703    1.044599   -2.495762
N    2.145348   -0.226744    0.983800
C    0.204596   -0.675344    2.535411
O   -0.266507   -1.051310    3.621835
C    1.695271   -0.507927    2.389600
N   -1.250170    0.408847   -0.906505
C    2.950166    1.034369    0.939076
C    2.871734   -1.402397    0.415573
H   -2.536755   -1.177801    3.129767
H   -4.925006   -1.164768    2.487849
H   -4.971928    0.634818   -1.997661
H   -5.635210   -0.349486    0.247658
H   -3.131249    1.483445   -3.469742
H    1.999653    0.321033    3.039960
H    2.191903   -1.408050    2.768081
H    3.510719    1.053310   -0.001625
H    3.667661    1.058204    1.767410
H    3.518014   -1.860922    1.171498
H    3.517518   -1.053166   -0.399149
C   -1.586784    0.961079   -2.065631
O   -0.673145    1.471756   -2.879787
C    0.735732    3.975049    1.172086
C    2.002107    3.483231    1.440624
C    1.977767    2.160914    0.984000
N    0.023560    2.985176    0.598140
H    0.293044    4.946009    1.348409
H    2.823815    4.009145    1.905615
N    0.774489    1.885325    0.472798
C    0.578875   -3.929680   -0.974565
C    1.825381   -3.709641   -0.413892
C    1.847934   -2.342994   -0.115584
N   -0.075125   -2.751934   -0.996789
H    0.112047   -4.829587   -1.351204
H    2.606182   -4.437505   -0.245426
N    0.690165   -1.782029   -0.481794
H   -0.939063    2.995376    0.273346
H   -1.018878   -2.554534   -1.317115
C    2.027910   -0.171847   -2.644079
O    2.457676    0.272925   -3.709775
H    2.061555   -1.260245   -2.447688
O    1.520875    0.580477   -1.720533
H    0.236390    1.358593   -2.505558
53
IS-1fCo Gsolv= -2915.223223 Hsolv= -2915.139325
Co   -0.488014   -0.051444    0.108772
N    0.480842    0.073764   -1.498673
C    1.848291    0.293676   -1.341183
C    2.213485    0.545724    0.001506
C    2.831754    0.300105   -2.320577
C    3.548068    0.831708    0.344916
C    4.171015    0.557658   -1.969424
C    3.814911    1.137481    1.706207
C    4.532785    0.824220   -0.666978
C    2.793213    1.179696    2.606619
C   -1.127314   -2.697288   -0.336958
C   -1.003344   -4.085276   -0.410291
C    1.173466   -3.771385    0.492760
C    0.180772   -4.637778    0.021390
N   -0.119153   -1.946738    0.126370
N   -2.033286   -0.545337   -0.989418
C   -0.171957   -0.173788   -2.639171
O    0.301065   -0.194092   -3.787437
C   -1.647636   -0.402474   -2.434797
C   -2.483539    1.760640   -0.457228
C   -3.153642    2.971263   -0.636816
C   -1.102749    4.004333   -0.021572
C   -2.442696    4.126530   -0.405431
N   -1.198063    1.741760   -0.082160
N    1.196772    0.521846    0.935136
C   -3.109102    0.416863   -0.634295
C   -2.378356   -1.952224   -0.664587
H    2.566771    0.112801   -3.354740
H    4.925211    0.554123   -2.752611
H    4.835934    1.356354    2.012034
H    5.565063    1.038145   -0.398174
H    2.941145    1.438227    3.650634
H   -1.825480   -4.683094   -0.793387
H    2.129484   -4.144692    0.847933
H    0.354964   -5.708824   -0.000979
H   -2.179475    0.451651   -2.870524
H   -1.959677   -1.290601   -2.994607
H   -4.193044    2.974475   -0.952093
H   -0.486202    4.878145    0.168306
H   -2.890921    5.108053   -0.523026
H   -3.565858    0.106208    0.312056
H   -3.891951    0.431791   -1.402810
H   -2.928483   -2.425948   -1.485343
H   -3.036560   -1.965337    0.213534
C    1.471576    0.883143    2.179201
O    0.516906    0.997230    3.096197
H   -0.364940    0.781113    2.709023
N    1.027741   -2.453984    0.536038
N   -0.493075    2.836163    0.130175
O   -1.489040   -0.138608    1.791903
C   -1.703650   -1.143853    2.579694
H   -1.414260   -2.147788    2.213184
O   -2.200170   -1.024777    3.699906
53
IS-1gCo Gsolv= -2915.286599 Hsolv= -2915.203591
Co   -0.484705   -0.065997    0.110792
N    0.471475    0.118863   -1.500994
C    1.831900    0.380910   -1.349029
C    2.201703    0.615658   -0.005490
C    2.808110    0.441686   -2.334937
C    3.530758    0.924925    0.338438
C    4.140560    0.732689   -1.986689
C    3.801246    1.188314    1.708259
C    4.506416    0.973995   -0.679994
C    2.788461    1.171145    2.619652
C   -1.035024   -2.724639   -0.405708
C   -0.857153   -4.091840   -0.518320
C    0.344401   -4.609058   -0.056627
N   -0.053164   -1.955257    0.113417
N   -2.017932   -0.584455   -0.998854
C   -0.181594   -0.109548   -2.646544
O    0.287751   -0.085965   -3.795210
C   -1.650755   -0.371157   -2.440700
C   -2.554838    1.683233   -0.408042
C   -3.256082    2.865668   -0.556525
C   -2.561619    4.041999   -0.314099
N   -1.253107    1.710394   -0.049045
N    1.191072    0.538096    0.937669
C   -3.130323    0.321011   -0.605075
C   -2.306298   -2.015663   -0.728222
H    2.541745    0.269184   -3.371210
H    4.888044    0.771696   -2.775271
H    4.819285    1.421744    2.013163
H    5.534700    1.208046   -0.413174
H    2.940846    1.395627    3.670814
H   -1.631860   -4.723011   -0.941928
H    0.544403   -5.676204   -0.117732
H   -2.199067    0.494859   -2.831355
H   -1.956895   -1.237499   -3.036650
H   -4.299011    2.863732   -0.856736
H   -3.058463    5.004332   -0.412132
H   -3.554453   -0.027706    0.343589
H   -3.927463    0.317482   -1.358568
H   -2.836496   -2.481025   -1.566272
H   -2.965181   -2.087164    0.147091
C    1.469321    0.861454    2.195025
O    0.519381    0.928929    3.117123
H   -0.361826    0.701567    2.729939
C    1.067712   -2.546287    0.544073
H    1.830729   -1.906336    0.982696
C   -0.662465    2.893684    0.148279
H    0.391440    2.883196    0.418452
N    1.304902   -3.847341    0.484345
N   -1.267975    4.065927    0.033781
O   -1.465333   -0.204615    1.800762
C   -1.687134   -1.228128    2.564120
H   -1.441141   -2.228523    2.160144
O   -2.147176   -1.126596    3.701130
53
IS-1hCo Gsolv= -2915.267865 Hsolv= -2915.184483
Co   -0.486550   -0.042691    0.126977
N    0.474299    0.066758   -1.489365
C    1.847391    0.259494   -1.345569
C    2.236377    0.480182   -0.005162
C    2.819632    0.264827   -2.337217
C    3.581518    0.724678    0.328932
C    4.167098    0.490631   -1.998579
C    3.873623    0.982669    1.695283
C    4.552178    0.720501   -0.695434
C    2.866968    1.021001    2.612624
C   -1.212300   -2.652031   -0.371450
C   -1.111666   -4.032518   -0.504700
N   -0.178362   -1.956272    0.137437
N   -2.054723   -0.468686   -0.976848
C   -0.195674   -0.126253   -2.632307
O    0.270199   -0.127695   -3.782389
C   -1.674546   -0.317260   -2.422217
C   -2.411843    1.840240   -0.428847
C   -3.018262    3.076830   -0.618181
N   -1.123061    1.783848   -0.046870
N    1.228313    0.459796    0.944039
C   -3.095659    0.525668   -0.599976
C   -2.445253   -1.869407   -0.674463
H    2.538937    0.100408   -3.370908
H    4.910641    0.488444   -2.791800
H    4.903794    1.167983    1.992379
H    5.592245    0.905260   -0.435671
H    3.036534    1.244391    3.661379
H   -1.939231   -4.593017   -0.933798
H   -2.186755    0.555345   -2.844782
H   -2.012441   -1.190124   -2.990904
H   -4.054619    3.124054   -0.945154
H   -3.543305    0.221464    0.352988
H   -3.890163    0.567958   -1.355168
H   -3.019921   -2.308305   -1.497643
H   -3.096049   -1.871994    0.209337
C    1.531247    0.775684    2.197907
O    0.593290    0.898397    3.126345
H   -0.303696    0.734870    2.744005
C    0.914297   -2.613130    0.534649
H    1.736981   -2.043411    0.958580
C   -0.451176    2.920196    0.149989
H    0.593227    2.860636    0.444071
N   -0.027374   -4.704373   -0.119659
N   -2.368856    4.222264   -0.412848
C    0.972294   -3.995689    0.406972
H    1.858518   -4.530331    0.736988
C   -1.094253    4.139175   -0.028747
H   -0.551184    5.064690    0.140527
O   -1.471362   -0.094303    1.814520
C   -1.777675   -1.093488    2.581611
H   -1.609837   -2.111578    2.182396
O   -2.232673   -0.950076    3.715637
53
TS-1aCo Gsolv= -2894.356277 Hsolv= -2894.273594
Co   -0.157668   -0.383029    0.121188
N   -0.081667    0.259586   -1.676300
C    1.747370   -2.344051   -0.215867
C    2.793004   -0.321372    0.274945
C    2.968453   -2.993461   -0.311285
C    4.043339   -0.913973    0.216269
C    4.133053   -2.268402   -0.089103
N    1.670035   -1.023974    0.057421
N   -0.615312   -2.086371   -0.720692
C   -0.224751   -0.560679   -2.707940
O   -0.083098   -0.294102   -3.911834
C   -0.637014   -1.932778   -2.224520
C   -2.779562   -1.215807   -0.052375
C   -2.707256    1.058094    0.454925
C   -4.164129   -1.195502   -0.113569
C   -4.089671    1.142134    0.428521
C   -4.827994    0.001093    0.132009
N   -2.070418   -0.098661    0.218172
C   -1.961718   -2.455928   -0.200470
C    0.435654   -3.051171   -0.295384
H    2.685051    0.736257    0.502177
H    2.990962   -4.054228   -0.545117
H    4.927649   -0.313591    0.403653
H    5.101732   -2.756287   -0.151885
H   -1.651347   -2.130123   -2.590229
H    0.025094   -2.679166   -2.676156
H   -2.092703    1.928050    0.670575
H   -4.701944   -2.109882   -0.348261
H   -4.570723    2.094021    0.629082
H   -5.912855    0.043022    0.090166
H   -1.831224   -2.904885    0.792216
H   -2.441958   -3.201314   -0.845095
H    0.466299   -3.921158   -0.961323
H    0.181338   -3.409649    0.710973
N    1.052093    3.578106    1.570702
C    0.600893    2.307387    1.676836
N    0.341074    1.511730    0.610998
C    0.529653    2.143997   -0.555951
C    0.969866    3.436275   -0.785758
C    1.245909    4.144451    0.379332
N    0.337651    1.567021   -1.756828
C    0.663161    2.527454   -2.706005
N    1.043802    3.656727   -2.154537
O    0.433658    1.869293    2.889563
H    1.623613    5.165638    0.370842
H    0.592328    2.321806   -3.765390
H   -0.108113    0.947312    3.050080
C   -0.218597   -1.221843    2.852182
O   -0.768368   -0.188974    3.389598
H   -0.774508   -2.173085    2.858868
H   -0.251815   -1.060885    1.563502
O    1.112716   -1.485998    3.100200
H    1.582107   -0.646479    3.245722
54
TS-1bCo Gsolv= -2932.473430 Hsolv= -2932.389498
Co    0.481978   -0.028207    0.042449
N   -0.546397   -0.160720   -1.585006
C   -1.897157   -0.121780   -1.411449
C   -2.280615    0.014282   -0.049483
C   -3.637582    0.116169    0.234486
C   -4.099945   -0.100986   -1.968912
C   -1.711300    0.214308    2.164012
C   -3.130092    0.348188    2.429223
C    1.900073    2.245231   -0.604702
C   -0.206380    2.841845    0.188237
C    2.235551    3.573486   -0.817758
C    0.072948    4.187927    0.019155
C    1.310142    4.559632   -0.496998
N    0.690832    1.891271   -0.117550
N    2.068166   -0.121182   -1.093684
C    0.146866   -0.247149   -2.743044
O   -0.295037   -0.355851   -3.888928
C    1.637836   -0.168221   -2.531578
C    1.824957   -2.412473   -0.322707
C   -0.257777   -2.822345    0.634165
C    2.104203   -3.769550   -0.382400
C   -0.033704   -4.189041    0.621785
C    1.162302   -4.670584    0.099134
N    0.654114   -1.953958    0.169361
N   -1.295999    0.066367    0.912886
C    2.805100   -1.358681   -0.717571
C    2.850620    1.114647   -0.820569
H   -4.838268   -0.163045   -2.766714
H   -3.411562    0.492814    3.471579
H   -1.167499    2.515239    0.575986
H    3.212769    3.817621   -1.225079
H   -0.678063    4.925466    0.282902
H    1.551288    5.607840   -0.650515
H    2.108252   -1.021266   -3.032481
H    1.991199    0.733499   -3.046203
H   -1.182781   -2.408824    1.026517
H    3.051937   -4.100705   -0.797843
H   -0.794218   -4.858143    1.011176
H    1.359473   -5.738508    0.066149
H    3.443366   -1.132971    0.145633
H    3.462150   -1.688268   -1.530493
H    3.562679    1.317131   -1.629693
H    3.426252    0.961989    0.101025
O   -0.943299    0.275263    3.206637
H    0.037381   -0.167241    3.200904
C    2.042718    0.030044    2.558730
O    1.287276   -0.680226    3.301111
H    2.975528   -0.395423    2.162275
H    1.385851    0.076812    1.322876
O    2.212853    1.359362    2.813645
H    1.461187    1.686169    3.337985
N   -4.058396    0.298052    1.525424
N   -4.568326    0.050165   -0.745415
N   -2.815029   -0.183806   -2.369211
54
TS1-1bCo Gsolv= -2932.474540 Hsolv= -2932.390230
Co   -0.049462   -0.498498   -0.269598
N    0.825945   -0.203507    1.370605
C   -2.455334   -1.311614    0.823447
C   -2.277173    1.012065    0.953706
C   -3.666251   -1.292375    1.496897
C   -3.487038    1.098694    1.622244
C   -4.188733   -0.069325    1.901953
N   -1.776292   -0.171572    0.566740
N   -0.333313   -2.333828    0.314212
C    0.914310   -1.258405    2.225527
O    1.463462   -1.276560    3.323026
C    0.222975   -2.491386    1.700305
C    1.664994   -2.533467   -1.027610
C    2.695036   -0.473132   -1.404511
C    2.808350   -3.215664   -1.409134
C    3.861626   -1.096749   -1.813734
C    3.922344   -2.486257   -1.808505
N    1.622601   -1.181347   -1.017307
C    0.382004   -3.200678   -0.661060
C   -1.808082   -2.547545    0.295594
H   -1.696723    1.901226    0.723129
H   -4.177999   -2.229012    1.698816
H   -3.861739    2.073036    1.918506
H   -5.134703   -0.028897    2.434430
H    0.935232   -3.324386    1.721052
H   -0.586597   -2.745310    2.394179
H    2.613980    0.610348   -1.393266
H    2.810859   -4.301776   -1.390504
H    4.707161   -0.491474   -2.123668
H    4.830800   -2.998787   -2.112301
H   -0.241719   -3.287941   -1.560180
H    0.531095   -4.206528   -0.252928
H   -2.077317   -3.442504    0.868607
H   -2.120306   -2.701612   -0.745956
C    1.646731    3.160444    0.371355
C    1.110531    1.881489    0.383922
N    0.332646    1.379512   -0.628581
C    0.041878    2.198985   -1.630687
C    0.649785    3.518082   -1.637221
N    1.411547    3.986563   -0.697293
N    2.406394    3.601882    1.398476
C    2.592077    2.743853    2.383814
N    2.128769    1.479097    2.497160
C    1.388406    1.043191    1.490215
H    0.430253    4.141724   -2.502985
H    3.197975    3.088415    3.219539
O   -0.734775    1.913906   -2.625564
H   -0.402570   -0.844756   -1.886364
H   -1.132177   -0.684655   -1.613810
H   -1.496655    1.195940   -2.522202
C   -3.637431    0.885029   -1.942870
O   -4.728047    0.321340   -1.763802
H   -3.513657    1.940741   -1.611127
O   -2.612371    0.354647   -2.495383
54
TS2-1bCo Gsolv= -2932.467981 Hsolv= -2932.384240
Co    0.453834    0.207695    0.124400
N   -0.489565    0.107787   -1.536965
C    1.135071    2.880209   -0.059716
C   -1.083064    2.693902    0.627040
C    1.052109    4.264086   -0.070510
C   -1.227009    4.071270    0.652889
C   -0.144235    4.868438    0.297026
N    0.076937    2.113081    0.283853
N    1.999028    0.794713   -0.914256
C    0.198697    0.439099   -2.658027
O   -0.201349    0.420162   -3.821534
C    1.606575    0.888607   -2.360016
C    2.421565   -1.572159   -0.656389
C    0.519626   -2.753339   -0.015639
C    3.090041   -2.746710   -0.967462
C    1.136763   -3.963313   -0.286226
C    2.440236   -3.959521   -0.773193
N    1.152913   -1.584655   -0.194334
C    3.060544   -0.224633   -0.713801
C    2.383274    2.128351   -0.379695
H   -1.915029    2.043779    0.882897
H    1.920288    4.846635   -0.366088
H   -2.180423    4.502134    0.940933
H   -0.233292    5.951217    0.298077
H    2.292642    0.290634   -2.970605
H    1.702859    1.926015   -2.701381
H   -0.499209   -2.717539    0.361945
H    4.107052   -2.696786   -1.346170
H    0.594336   -4.888272   -0.119508
H    2.945379   -4.893825   -1.002356
H    3.551740   -0.027343    0.246643
H    3.822389   -0.157387   -1.499642
H    3.018272    2.663623   -1.095965
H    2.958544    1.978460    0.539566
C   -3.462611   -1.071175    0.120505
C   -2.168160   -0.620432   -0.109039
N   -1.274966   -0.361933    0.895133
C   -1.726432   -0.497578    2.124678
C   -3.057874   -0.991036    2.353974
N   -3.895245   -1.275674    1.400562
N   -4.308947   -1.307697   -0.908641
C   -3.825281   -1.060025   -2.110562
N   -2.602742   -0.594536   -2.450227
C   -1.763401   -0.371174   -1.448594
H   -3.369627   -1.126722    3.389630
H   -4.494199   -1.247735   -2.948481
O   -0.942568   -0.152586    3.127143
H   -1.370898   -0.303755    3.987547
H    0.946726    0.739611    2.412780
O    1.474493    0.276368    1.743674
C    1.923231   -1.176832    2.713534
H    2.713999   -1.513875    2.014993
O    2.245169   -0.775393    3.867461
H    0.969095   -1.718830    2.571900
54
TS-1cCo Gsolv= -2770.073824 Hsolv= -2769.992454
Co   -0.048550   -0.179492   -0.002710
O   -0.715381   -1.238037   -3.792779
N    0.306336    1.782087   -0.159994
N   -0.181553   -0.064768   -1.888443
N   -0.363460   -2.101461   -0.253402
N    1.828353   -0.687595   -0.017469
N   -1.967856   -0.030213    0.186417
C    0.750720    2.641293    0.780220
C    1.160738    3.939577    0.464188
H    1.515787    4.574811    1.269622
C    1.091885    4.369839   -0.845462
H    1.406636    5.375987   -1.109628
C    0.607545    3.499965   -1.820037
H    0.535448    3.792032   -2.863895
C    0.227537    2.224849   -1.450104
C   -0.290330    1.251195   -2.457089
H   -1.338725    1.500257   -2.700570
H    0.277023    1.345125   -3.393980
C   -0.448033   -1.160910   -2.570588
C   -0.338983   -2.406117   -1.726460
H   -1.143922   -3.105456   -1.974349
H    0.606918   -2.901730   -1.976964
C    0.758084   -2.791284    0.435721
H    0.850578   -3.829365    0.092406
H    0.546728   -2.814045    1.511646
C    2.008619   -2.010273    0.191915
C    3.273596   -2.578238    0.199300
H    3.376784   -3.648147    0.358529
C    4.378593   -1.759747   -0.003868
H    5.380281   -2.180613   -0.000263
C    4.184600   -0.400186   -0.225340
H    5.018578    0.272035   -0.399514
C    2.892711    0.100333   -0.233871
H    2.702507    1.154291   -0.421975
C   -1.690272   -2.420214    0.338338
H   -1.545046   -2.679000    1.394442
H   -2.138715   -3.296235   -0.144000
C   -2.586768   -1.226628    0.265016
C   -3.967947   -1.320997    0.358375
H   -4.433192   -2.301593    0.409547
C   -4.720327   -0.153535    0.395079
H   -5.803058   -0.202513    0.471622
C   -4.071883    1.076292    0.334453
H   -4.622055    2.011162    0.365418
C   -2.691491    1.099562    0.224584
H   -2.142778    2.036359    0.167855
O    0.868812    2.263198    2.050708
H    0.134515    1.682254    2.409067
C   -0.269623   -0.413790    2.954548
O   -0.807427    0.696492    3.255977
H   -0.870943   -1.337434    2.932316
H   -0.004485   -0.368694    1.597850
O    0.986117   -0.721295    3.447477
H    1.438459    0.111666    3.663658
57
TS-1Co Gsolv= -2884.311233 Hsolv= -2884.226963
Co   -0.479865   -0.028135    0.034890
N    0.556411    0.176776   -1.544614
C    1.924650    0.306462   -1.343601
C    2.294127    0.279013    0.022280
C    2.911813    0.436922   -2.313918
C    3.653790    0.351080    0.386703
C    4.263760    0.527077   -1.939685
C    1.600789    0.130478    2.243987
C    3.962984    0.280099    1.770061
C    4.638750    0.479750   -0.615249
C    2.957580    0.167626    2.677828
C   -1.534812   -2.498275   -0.584203
C    0.600800   -2.759020    0.310626
C   -1.662653   -3.866313   -0.768756
C    0.528941   -4.135316    0.171035
C   -0.617160   -4.696888   -0.382416
N   -0.411581   -1.959983   -0.060632
N   -2.030687   -0.196151   -1.154556
C   -0.078957    0.104129   -2.716958
O    0.418244    0.193698   -3.853833
C   -1.559181   -0.122655   -2.578126
C   -2.131828    2.129094   -0.462879
C   -0.145821    2.857640    0.514952
C   -2.593351    3.431817   -0.578057
C   -0.555637    4.178983    0.446421
C   -1.795415    4.470637   -0.113477
N   -0.920599    1.856892    0.069448
N    1.269752    0.158588    0.955357
C   -2.945783    0.936079   -0.847800
C   -2.632794   -1.526521   -0.871295
H    2.633964    0.465282   -3.360806
H    5.016972    0.629862   -2.717127
H    5.003091    0.323884    2.086838
H    5.683566    0.538830   -0.317817
H    3.138386    0.122985    3.747359
H    1.483023   -2.280723    0.728401
H   -2.575368   -4.262079   -1.205519
H    1.366917   -4.748258    0.486935
H   -0.695632   -5.772496   -0.514359
H   -2.085593    0.684286   -3.099561
H   -1.810988   -1.055078   -3.097109
H    0.819637    2.585593    0.933548
H   -3.567284    3.615072   -1.023686
H    0.096996    4.961034    0.820790
H   -2.136907    5.499171   -0.190608
H   -3.587184    0.654962   -0.004428
H   -3.609047    1.146843   -1.694874
H   -3.269210   -1.854900   -1.701304
H   -3.269717   -1.442136    0.018027
O    0.713828    0.038509    3.213340
H   -0.239942    0.372198    3.070941
C   -2.199421   -0.223090    2.392362
O   -1.722913    0.679315    3.172997
H   -3.185760   -0.057538    1.925578
H   -1.470230   -0.237439    1.326990
O   -2.152131   -1.555492    2.800914
H   -1.393629   -1.663650    3.398424
53
TS-1dCo Gsolv= -2840.287424 Hsolv= -2840.205835
Co    0.502342    0.001465    0.049143
N   -0.602936    1.022344   -1.122283
C   -1.961557    0.764840   -1.006049
C   -2.256223   -0.293540   -0.110744
C   -3.006016    1.415661   -1.652988
C   -3.594000   -0.672373    0.121686
C   -4.337562    1.032316   -1.413526
C   -3.821473   -1.744341    1.023833
C   -4.636844    0.008794   -0.541778
C   -2.763267   -2.378935    1.594887
N    2.020086    1.095898   -0.639006
C   -0.022952    1.990407   -1.832684
O   -0.574082    2.804802   -2.598604
C    1.474224    2.039738   -1.670302
N   -1.182276   -0.920600    0.509564
C    3.018023    0.172176   -1.264312
C    2.580297    1.848000    0.527974
H   -2.788152    2.219739   -2.345969
H   -5.135844    1.557892   -1.932049
H   -4.842593   -2.055975    1.234207
H   -5.664514   -0.294273   -0.352601
H   -2.880586   -3.219953    2.271304
H    1.919827    1.810293   -2.645630
H    1.765656    3.067547   -1.423963
H    3.685848   -0.194668   -0.477207
H    3.639321    0.709340   -1.989878
H    3.171863    2.707470    0.191926
H    3.251922    1.171753    1.071086
C   -1.435622   -1.959468    1.296016
O   -0.489670   -2.674327    1.880985
C    1.162950    3.244073    2.259856
C    1.432837    2.228358    1.391430
C   -0.538007    1.822170    2.238450
N   -0.079242    2.962907    2.785878
H   -0.574634    3.521494    3.472291
H    1.727914    4.117701    2.549478
H   -1.500005    1.381330    2.466165
N    0.363741    1.351320    1.396998
C    2.499280   -1.888210   -2.832523
C    2.255653   -0.955159   -1.867281
C    0.526903   -2.291636   -1.902897
N    1.400791   -2.719967   -2.832407
H    1.261491   -3.520677   -3.439000
H    3.336460   -2.039096   -3.497677
H   -0.428452   -2.758615   -1.701219
N    1.021993   -1.224249   -1.305989
H    0.447772   -2.631614    1.528540
C    2.362167   -1.562551    1.715476
O    2.060216   -2.769167    1.437085
H    3.294828   -1.122875    1.324413
H    1.502177   -0.781313    1.046381
O    2.191576   -1.102169    3.016030
H    1.514210   -1.653653    3.442158
53
TS-1eCo Gsolv= -2840.233379 Hsolv= -2840.151566
Co   -0.496655   -0.009947    0.025376
N    0.616761   -1.067755   -1.097341
C    1.976744   -0.813977   -0.975413
C    2.267303    0.266726   -0.108107
C    3.022836   -1.487898   -1.594785
C    3.603832    0.645738    0.127851
C    4.353481   -1.103222   -1.353627
C    3.826632    1.739414    1.005078
C    4.649287   -0.057674   -0.507016
C    2.765787    2.390804    1.550969
N   -2.017060   -1.110379   -0.637579
C    0.036356   -2.057552   -1.778642
O    0.590869   -2.900380   -2.507809
C   -1.462820   -2.090655   -1.634126
N    1.188178    0.914771    0.483807
C   -3.002225   -0.201686   -1.307651
C   -2.598964   -1.825362    0.544166
H    2.807526   -2.310233   -2.266729
H    5.154172   -1.646287   -1.849798
H    4.846781    2.052569    1.217703
H    5.676481    0.245598   -0.315890
H    2.880244    3.246959    2.208576
H   -1.891871   -1.886408   -2.622163
H   -1.765323   -3.108214   -1.361465
H   -3.698062    0.182953   -0.554377
H   -3.596401   -0.753629   -2.044312
H   -3.159562   -2.711582    0.226810
H   -3.301502   -1.148771    1.045317
C    1.437401    1.971847    1.251452
O    0.493284    2.701802    1.813538
C   -1.383905    2.699022   -2.909511
C   -2.502954    1.884369   -2.895941
C   -2.237211    0.925515   -1.910903
N   -0.524076    2.231040   -1.982953
H   -1.137209    3.565618   -3.507700
H   -3.385516    1.973982   -3.513195
N   -1.036127    1.155807   -1.372566
C   -0.008399   -2.815917    2.973060
C   -1.254442   -3.119649    2.451594
C   -1.476967   -2.150259    1.467290
N    0.456497   -1.731867    2.320764
H    0.575574   -3.286893    3.751988
H   -1.907314   -3.929743    2.743954
N   -0.432982   -1.317278    1.409982
H    0.397288    2.578542   -1.733869
H    1.344248   -1.251335    2.434156
H   -0.452026    2.670120    1.462159
C   -2.356186    1.601804    1.615455
O   -2.022227    2.802261    1.323030
H   -3.300826    1.188820    1.222677
H   -1.522574    0.807013    0.991108
O   -2.226023    1.166464    2.932124
H   -1.533515    1.699608    3.356877
55
TS-1fCo Gsolv= -2916.347626 Hsolv= -2916.263772
Co    0.470982   -0.021463    0.018604
N   -0.604532   -0.189163   -1.530579
C   -1.977202   -0.161727   -1.305682
C   -2.311241    0.024208    0.056460
C   -2.990116   -0.268998   -2.250075
C   -3.662206    0.138723    0.441500
C   -4.336717   -0.181876   -1.852298
C   -1.550245    0.336307    2.236227
C   -3.928867    0.386269    1.813121
C   -4.675919    0.025277   -0.533813
C   -2.893586    0.492315    2.687907
C    1.879827    2.223868   -0.715551
C    2.197206    3.563902   -0.938887
C    0.044984    4.047109   -0.053719
C    1.252588    4.502982   -0.594151
N    0.694653    1.879306   -0.193345
N    2.016213   -0.146760   -1.186015
C    0.016805   -0.301862   -2.708047
O   -0.507775   -0.438262   -3.826604
C    1.514703   -0.211566   -2.601532
C    1.788397   -2.413729   -0.339654
C    2.044355   -3.785686   -0.343316
C   -0.081699   -4.016050    0.692427
C    1.082411   -4.610357    0.192360
N    0.642955   -1.933885    0.161534
N   -1.263544    0.113267    0.957329
C    2.755952   -1.388473   -0.830240
C    2.816089    1.090088   -0.973556
H   -2.739187   -0.414720   -3.294179
H   -5.113228   -0.271941   -2.608056
H   -4.959670    0.487671    2.146888
H   -5.714712    0.109272   -0.221294
H   -3.041391    0.678019    3.747421
H    3.157809    3.828590   -1.371612
H   -0.741910    4.737323    0.236035
H    1.422512    5.565436   -0.737245
H    1.965225   -1.066913   -3.115700
H    1.832112    0.688651   -3.141163
H    2.973604   -4.162243   -0.761239
H   -0.880766   -4.611032    1.125119
H    1.205913   -5.688114    0.225959
H    3.471878   -1.165422   -0.030828
H    3.335559   -1.760275   -1.682859
H    3.470989    1.289891   -1.830053
H    3.456130    0.957241   -0.092662
O   -0.624546    0.464017    3.163487
H    0.249458   -0.099806    3.109475
C    2.224333   -0.020319    2.348254
O    1.547310   -0.716210    3.202614
H    3.138458   -0.468327    1.923437
H    1.525582    0.097486    1.304766
O    2.521674    1.306646    2.666757
H    1.811815    1.648319    3.235564
N   -0.298312   -2.708357    0.670747
N   -0.229588    2.763940    0.136540
55
TS-1gCo Gsolv= -2916.412837 Hsolv= -2916.328936
Co    0.469753   -0.024644    0.015639
N   -0.606115   -0.147162   -1.543519
C   -1.978261   -0.110079   -1.321954
C   -2.317269    0.046829    0.042076
C   -2.990563   -0.185466   -2.271516
C   -3.667901    0.165052    0.426317
C   -4.336724   -0.093645   -1.876074
C   -1.562463    0.287437    2.240553
C   -3.937702    0.378517    1.803296
C   -4.679216    0.085788   -0.554061
C   -2.906968    0.447276    2.686959
C    1.921480    2.217304   -0.664618
C   -0.135822    2.864827    0.173838
C    2.255074    3.547024   -0.846670
C    1.309719    4.489100   -0.469196
N    0.715718    1.884107   -0.152605
N    2.014443   -0.140365   -1.198231
C    0.014253   -0.224648   -2.724548
O   -0.510767   -0.320804   -3.846771
C    1.512371   -0.146156   -2.615112
C    1.762001   -2.427802   -0.410691
C   -0.253068   -2.807558    0.660810
C    1.991911   -3.792023   -0.439189
C    1.021056   -4.604623    0.126218
N    0.624969   -1.944844    0.133596
N   -1.269304    0.104540    0.952406
C    2.735238   -1.405736   -0.891657
C    2.837226    1.073580   -0.944946
H   -2.737617   -0.310244   -3.317788
H   -5.111363   -0.158131   -2.636333
H   -4.969014    0.482731    2.134536
H   -5.718052    0.172486   -0.242760
H   -3.059284    0.603347    3.750523
H   -1.101926    2.569727    0.577370
H    3.215282    3.829683   -1.266336
H    1.514702    5.551015   -0.583277
H    1.958517   -0.981806   -3.164501
H    1.833725    0.773449   -3.118645
H   -1.154135   -2.387040    1.101833
H    2.895165   -4.197398   -0.883890
H    1.143847   -5.685057    0.134116
H    3.459203   -1.220453   -0.088874
H    3.304560   -1.759815   -1.758008
H    3.510311    1.281390   -1.785164
H    3.459110    0.907150   -0.055697
O   -0.643936    0.370291    3.175762
H    0.230804   -0.194141    3.107143
C    2.207112   -0.100030    2.361210
O    1.519035   -0.819076    3.181519
H    3.114540   -0.538278    1.913258
H    1.500950    0.055341    1.304496
O    2.502728    1.214336    2.713446
H    1.800211    1.538722    3.301415
N    0.116102    4.157920    0.041609
N   -0.098419   -4.122061    0.683377
55
TS-1hCo Gsolv= -2916.393399 Hsolv= -2916.310169
Co    0.470341   -0.001111    0.026078
N   -0.594888   -0.162946   -1.538129
C   -1.968470   -0.184320   -1.320985
C   -2.317567   -0.047748    0.042744
C   -2.973892   -0.298027   -2.273879
C   -3.672897    0.006821    0.424275
C   -4.323845   -0.268480   -1.881535
C   -1.577409    0.226770    2.244207
C   -3.954510    0.202400    1.801783
C   -4.677175   -0.113228   -0.559253
C   -2.929913    0.319213    2.687606
C    1.813411    2.291902   -0.666461
C   -0.263261    2.856419    0.176688
C    2.075707    3.640747   -0.878007
C    0.040986    4.196452   -0.026886
N    0.630963    1.916339   -0.143467
N    2.022885   -0.056441   -1.183140
C    0.033636   -0.226579   -2.716352
O   -0.483213   -0.349825   -3.839535
C    1.527732   -0.095410   -2.600883
C    1.846153   -2.344614   -0.402339
C   -0.166504   -2.810995    0.633167
C    2.116209   -3.708194   -0.452577
C    0.143869   -4.163631    0.584673
N    0.690649   -1.914774    0.135261
N   -1.275611    0.054395    0.955847
C    2.794395   -1.289047   -0.861241
C    2.789161    1.195445   -0.932333
H   -2.713212   -0.405043   -3.320181
H   -5.092977   -0.362797   -2.644269
H   -4.990248    0.256281    2.131232
H   -5.719668   -0.075533   -0.250478
H   -3.092087    0.466935    3.750920
H   -1.217136    2.544768    0.593437
H    3.023702    3.941780   -1.318550
H   -0.682986    4.960013    0.242996
H    2.003887   -0.922884   -3.137139
H    1.821259    0.827865   -3.114629
H   -1.094696   -2.450440    1.067963
H    3.042167   -4.056901   -0.904694
H   -0.551150   -4.891157    0.994299
H    3.498835   -1.067554   -0.050895
H    3.389289   -1.618894   -1.720460
H    3.454828    1.427887   -1.772109
H    3.413810    1.055345   -0.041187
O   -0.664320    0.361052    3.176799
H    0.242125   -0.172129    3.123440
C    2.202679   -0.013793    2.382172
O    1.523133   -0.743744    3.199700
H    3.122069   -0.434469    1.943627
H    1.497949    0.113759    1.311031
O    2.459245    1.308469    2.723080
H    1.742282    1.621824    3.299633
N    1.199847    4.591974   -0.556289
N    1.274407   -4.616093    0.038747
49
10aCo Gsolv= -2779.946787 Hsolv= -2779.869205
Co    0.007344   -0.391465   -0.432354
N   -0.028408    0.005043    1.412874
C   -2.311941   -1.890485   -0.314079
C   -2.847057    0.371921   -0.507530
C   -3.652121   -2.236366   -0.237412
C   -4.202249    0.090754   -0.453098
C   -4.610134   -1.231494   -0.310514
N   -1.926049   -0.601090   -0.439298
N    0.035482   -2.263689    0.175307
C    0.005155   -0.943911    2.338276
O   -0.005859   -0.792405    3.569392
C    0.073331   -2.306078    1.684423
C    2.360453   -1.823059   -0.331192
C    2.844005    0.456982   -0.404823
C    3.707036   -2.142478   -0.255786
C    4.205109    0.204080   -0.347341
C    4.642245   -1.113765   -0.266815
N    1.946142   -0.538840   -0.396177
C    1.273712   -2.845269   -0.407137
C   -1.204852   -2.894360   -0.349907
H   -2.486473    1.392064   -0.612502
H   -3.927155   -3.281602   -0.126738
H   -4.918614    0.903385   -0.517035
H   -5.666668   -1.478663   -0.254871
H    0.999443   -2.794465    2.009179
H   -0.760320   -2.913093    2.054612
H    2.462787    1.473358   -0.462801
H    4.004829   -3.185254   -0.190203
H    4.902900    1.035117   -0.359868
H    5.703488   -1.339329   -0.208722
H    1.079309   -3.077101   -1.461347
H    1.546320   -3.779535    0.097879
H   -1.451863   -3.807011    0.204381
H   -1.027291   -3.179934   -1.394969
N   -0.016286    3.759839   -1.502794
C    0.009175    2.401732   -1.738186
N   -0.017336    1.526130   -0.683516
C   -0.053296    2.088515    0.520096
C   -0.075091    3.424127    0.853145
C   -0.055860    4.260341   -0.269691
N   -0.065426    1.367821    1.655159
C   -0.094877    2.298182    2.692666
N   -0.102935    3.532648    2.242952
O    0.056886    1.941605   -2.911216
H   -0.070964    5.346795   -0.180893
H   -0.109992    1.992728    3.729741
H    0.073451    0.233177   -2.761215
O    0.105209   -0.691583   -2.378045
H   -0.654104   -1.163283   -2.754248
49
10aCo-triplet Gsolv= -2779.921129 Hsolv= -2779.841051
Co    0.006466   -0.369959   -0.418093
N    -0.024918    0.074006    1.457399
C    -2.344849   -1.914738   -0.309184
C    -2.941215    0.317627   -0.629440
C    -3.670615   -2.286276   -0.150798
C    -4.287293    0.012548   -0.502091
C    -4.654091   -1.306598   -0.253243
N    -1.997897   -0.630012   -0.539584
N     0.020459   -2.232424    0.227793
C    -0.004533   -0.879396    2.394336
O    -0.003286   -0.731796    3.619701
C     0.018838   -2.246747    1.740867
C     2.382515   -1.873189   -0.290951
C     2.938768    0.373727   -0.575864
C     3.715414   -2.224779   -0.145895
C     4.290541    0.090053   -0.459921
C     4.681349   -1.226763   -0.236385
N     2.013004   -0.591466   -0.497110
C     1.262004   -2.860476   -0.316145
C    -1.207852   -2.884068   -0.319309
H    -2.599914    1.336095   -0.806656
H    -3.918673   -3.325540    0.045937
H    -5.028068    0.801117   -0.587379
H    -5.701192   -1.571806   -0.134920
H     0.910664   -2.776307    2.094752
H    -0.854081   -2.807865    2.093147
H     2.579568    1.388738   -0.736213
H     3.982319   -3.263038    0.030475
H     5.017197    0.892569   -0.536170
H     5.733543   -1.475990   -0.128957
H     1.067965   -3.132814   -1.360687
H     1.498010   -3.780243    0.231980
H    -1.433784   -3.802274    0.235479
H    -1.003099   -3.165475   -1.359776
N    -0.018667    3.791567   -1.496450
C    -0.005411    2.431812   -1.729283
N    -0.012525    1.557792   -0.663303
C    -0.030419    2.134225    0.539210
C    -0.043342    3.474468    0.857620
C    -0.036368    4.302674   -0.269217
N    -0.036731    1.432801    1.690001
C    -0.053748    2.378662    2.714495
N    -0.058139    3.604272    2.246009
O     0.013092    1.978608   -2.900720
H    -0.044814    5.389841   -0.187956
H    -0.061779    2.087438    3.755978
H     0.042703    0.220160   -2.889438
O     0.120535   -0.717770   -2.577662
H    -0.654128   -1.180401   -2.927744
46
1aCo Gsolv= -2703.520547 Hsolv= -2703.443771
Co    0.006029   -0.403257   -0.537009
N    0.021804   -0.081144    1.283357
C   -2.339486   -1.849713   -0.526939
C   -2.835367    0.431411   -0.491842
C   -3.682665   -2.180028   -0.461219
C   -4.193595    0.166990   -0.439460
C   -4.622693   -1.156049   -0.418391
N   -1.931178   -0.560155   -0.536211
N   -0.015835   -2.299125   -0.029789
C   -0.043314   -1.072024    2.171212
O   -0.077722   -0.944385    3.400193
C   -0.070216   -2.410402    1.472273
C    2.331775   -1.884999   -0.479235
C    2.850432    0.390415   -0.540894
C    3.671946   -2.224255   -0.390975
C    4.205527    0.116230   -0.470366
C    4.621685   -1.208710   -0.387886
N    1.936487   -0.593604   -0.547952
C    1.232655   -2.889461   -0.583544
C   -1.243976   -2.855083   -0.658258
H   -2.459666    1.451006   -0.506609
H   -3.974568   -3.226229   -0.444171
H   -4.896486    0.993181   -0.410255
H   -5.682406   -1.389670   -0.364905
H    0.776034   -3.008006    1.829106
H   -0.987027   -2.933873    1.766872
H    2.483447    1.411441   -0.600426
H    3.953540   -3.271530   -0.326902
H    4.916021    0.936433   -0.473436
H    5.678755   -1.449836   -0.317797
H    1.061367   -3.112246   -1.643767
H    1.478222   -3.831251   -0.079846
H   -1.507067   -3.822041   -0.213885
H   -1.036941   -3.015029   -1.723545
N    0.010896    3.805861   -1.469394
C    0.008666    2.453992   -1.784965
N    0.016094    1.526648   -0.763664
C    0.023736    2.039181    0.464816
C    0.026077    3.356637    0.864383
C    0.018660    4.247018   -0.217509
N    0.025199    1.270585    1.570572
C    0.030361    2.150803    2.653186
N    0.030730    3.401585    2.257219
O    0.000390    2.070283   -2.973380
H    0.018282    5.328216   -0.074860
H    0.033729    1.793928    3.673888
46
1aCo-triplet Gsolv= -2703.517163 Hsolv= -2703.439339
Co    0.576226    0.141925   -0.479998
N    -0.154872    0.024032    1.272337
C     1.925270   -2.294746   -0.439100
C    -0.192037   -2.595451   -1.376855
C     2.148169   -3.661820   -0.416208
C    -0.022307   -3.968505   -1.403373
C     1.161486   -4.508771   -0.909318
N     0.768510   -1.777258   -0.911771
N     2.325621   -0.028121    0.429436
C     0.641288   -0.174343    2.335940
O     0.290105   -0.375238    3.498483
C     2.092523   -0.060401    1.923253
C     2.257022    2.336063   -0.208181
C     0.183026    3.025735   -1.033807
C     2.665606    3.648841   -0.040348
C     0.540198    4.356808   -0.912741
C     1.795969    4.672296   -0.401923
N     1.030108    2.037061   -0.696201
C     3.142201    1.163046    0.037135
C     2.959873   -1.293203   -0.059025
H    -1.107200   -2.130901   -1.732934
H     3.084418   -4.045186   -0.020772
H    -0.814114   -4.597962   -1.796113
H     1.314803   -5.584407   -0.904913
H     2.476233    0.867899    2.362844
H     2.655512   -0.888748    2.364383
H    -0.795969    2.731731   -1.400384
H     3.651918    3.854422    0.365837
H    -0.165168    5.128565   -1.202707
H     2.094658    5.709859   -0.280192
H     3.656569    0.930305   -0.902443
H     3.910838    1.368796    0.790015
H     3.666837   -1.683108    0.681344
H     3.530119   -1.054491   -0.964896
N    -3.369676    0.438649   -2.192321
C    -1.984495    0.415631   -2.222558
N    -1.287904    0.280053   -1.033214
C    -2.046760    0.160033    0.055861
C    -3.419465    0.166347    0.166573
C    -4.063451    0.320118   -1.066332
N    -1.531475    0.008481    1.292321
C    -2.623168   -0.071292    2.157966
N    -3.760249    0.017063    1.510788
O    -1.357590    0.514133   -3.296748
H    -5.150243    0.348479   -1.151215
H    -2.494746   -0.194631    3.224658
48
2aCo Gsolv= -2704.685332 Hsolv= -2704.608833
Co    0.002144   -0.395953   -0.539815
N    0.001424   -0.059702    1.310757
C   -2.335648   -1.866362   -0.469986
C   -2.841732    0.411516   -0.532253
C   -3.677719   -2.198361   -0.380855
C   -4.198977    0.143985   -0.461900
C   -4.622434   -1.178185   -0.379306
N   -1.934563   -0.576740   -0.536684
N   -0.001842   -2.287395    0.014571
C   -0.008859   -1.037034    2.210572
O   -0.013423   -0.908762    3.442012
C   -0.017142   -2.380463    1.521840
C    2.338309   -1.869339   -0.455229
C    2.845369    0.407828   -0.538939
C    3.680717   -2.200676   -0.366023
C    4.202598    0.140683   -0.469357
C    4.625740   -1.180934   -0.376015
N    1.937908   -0.580262   -0.532673
C    1.242981   -2.880386   -0.546919
C   -1.239049   -2.874938   -0.569040
H   -2.470217    1.431029   -0.591864
H   -3.964296   -3.244217   -0.315815
H   -4.904722    0.968304   -0.465734
H   -5.680804   -1.413882   -0.310973
H    0.855521   -2.950107    1.860190
H   -0.910172   -2.928524    1.842711
H    2.473644    1.426717   -0.606963
H    3.967323   -3.246010   -0.293058
H    4.908555    0.964727   -0.482577
H    5.684228   -1.416400   -0.308753
H    1.061684   -3.107737   -1.605474
H    1.496160   -3.818665   -0.040596
H   -1.494699   -3.821709   -0.079979
H   -1.047058   -3.082435   -1.630029
N   -0.001397    3.783653   -1.479784
C   -0.000707    2.428474   -1.771541
N    0.002745    1.522113   -0.732504
C    0.003679    2.050392    0.488639
C    0.002534    3.373794    0.864679
C   -0.000067    4.244504   -0.233310
N    0.003953    1.294995    1.598611
C    0.003050    2.190132    2.668731
N    0.002479    3.437318    2.257456
O   -0.003250    2.010744   -2.948763
H   -0.001486    5.327978   -0.109987
H    0.003213    1.849414    3.694856
H   -0.001552   -0.180971   -2.274919
H    0.009369   -0.968281   -2.173023
48
2aCo-tri Gsolv= -2704.677916 Hsolv= -2704.597245
 Co     0.008010   -0.395576   -0.397111
 N      0.031518    0.061461    1.458271
 C     -2.340082   -1.888616   -0.460939
 C     -2.839815    0.360666   -0.845630
 C     -3.684870   -2.218865   -0.426022
 C     -4.198084    0.093228   -0.839793
 C     -4.625591   -1.213427   -0.623147
 N     -1.933371   -0.615072   -0.668327
 N     -0.030874   -2.261420    0.251464
 C     -0.067115   -0.886662    2.401480
 O     -0.121763   -0.724183    3.621665
 C     -0.122464   -2.257946    1.760947
 C      2.324129   -1.939440   -0.375814
 C      2.858415    0.266722   -0.927085
 C      3.664962   -2.281961   -0.301766
 C      4.212669   -0.016221   -0.891477
 C      4.620466   -1.307011   -0.566632
 N      1.937534   -0.680282   -0.680165
 C      1.219098   -2.929087   -0.228732
 C     -1.241425   -2.890272   -0.362629
 H     -2.460262    1.368724   -0.990533
 H     -3.978670   -3.249404   -0.248052
 H     -4.903598    0.903297   -0.992788
 H     -5.686338   -1.447649   -0.601378
 H      0.690594   -2.864144    2.174264
 H     -1.066198   -2.726570    2.063285
 H      2.491393    1.264287   -1.152858
 H      3.943868   -3.299842   -0.044419
 H      4.929710    0.770038   -1.103505
 H      5.677777   -1.552367   -0.516730
 H      1.017400   -3.352966   -1.220097
 H      1.490916   -3.760386    0.430827
 H     -1.537262   -3.785388    0.196771
 H     -0.978255   -3.205329   -1.379745
 N      0.027012    3.766902   -1.514115
 C      0.020386    2.401110   -1.751279
 N      0.031224    1.529803   -0.674416
 C      0.042314    2.113605    0.524928
 C      0.047870    3.454535    0.839935
 C      0.039166    4.280138   -0.289801
 N      0.043222    1.418464    1.681529
 C      0.051324    2.368175    2.703431
 N      0.054419    3.590185    2.227790
 O      0.004915    1.946558   -2.912518
 H      0.040705    5.367713   -0.209608
 H      0.055241    2.080953    3.745984
 H      0.009025   -0.803246   -2.950756
 H     -0.030446   -1.528480   -2.765917
48
3aCo Gsolv= -2704.709562 Hsolv= -2704.631709
Co    0.001300   -0.422220   -0.570587
N    0.000907   -0.052746    1.358984
C   -2.333812   -1.890489   -0.481293
C   -2.852762    0.372385   -0.608113
C   -3.673477   -2.229345   -0.364798
C   -4.209074    0.103220   -0.514449
C   -4.626362   -1.217262   -0.385500
N   -1.934342   -0.605034   -0.594300
N    0.000763   -2.292350    0.011566
C   -0.004650   -1.030727    2.243346
O   -0.010039   -0.962517    3.488126
C   -0.003259   -2.370382    1.524514
C    2.336881   -1.889413   -0.475910
C    2.854580    0.373487   -0.607775
C    3.676688   -2.227086   -0.357284
C    4.210971    0.105447   -0.512246
C    4.628953   -1.214461   -0.379620
N    1.936802   -0.604492   -0.592438
C    1.236177   -2.894167   -0.551809
C   -1.232041   -2.893957   -0.557705
H   -2.491977    1.393500   -0.701807
H   -3.952093   -3.274589   -0.262137
H   -4.918678    0.924265   -0.535261
H   -5.682720   -1.456517   -0.298852
H    0.876897   -2.933545    1.856284
H   -0.885749   -2.932692    1.851538
H    2.493116    1.394101   -0.704266
H    3.955894   -3.271904   -0.251912
H    4.920080    0.926881   -0.534533
H    5.685387   -1.452843   -0.291501
H    1.047864   -3.121454   -1.608805
H    1.491886   -3.832067   -0.044024
H   -1.488100   -3.833874   -0.053820
H   -1.040201   -3.116861   -1.615031
N   -0.000781    3.821711   -1.423262
C    0.000535    2.505182   -1.654892
N    0.000680    1.548382   -0.717789
C   -0.000510    2.052649    0.521852
C   -0.001816    3.383995    0.905953
C   -0.001983    4.275215   -0.161675
N   -0.000859    1.298276    1.635635
C   -0.002148    2.195471    2.695045
N   -0.002826    3.448277    2.293370
O    0.001809    2.134414   -2.931803
H   -0.003100    5.354974   -0.026727
H   -0.002519    1.857979    3.722760
H    0.003087    1.160224   -2.991187
H    0.001933   -0.753554   -2.023635
48
3aCo-triplet Gsolv= -2704.686420 Hsolv= -2704.607497
Co   -0.437362    0.000925   -0.594760
N    -0.002301   -0.000441    1.314405
C    -2.008982    2.327755   -0.435932
C     0.184910    2.871434   -1.017521
C    -2.326712    3.669743   -0.275846
C    -0.071369    4.226771   -0.890230
C    -1.347369    4.629570   -0.507047
N    -0.764617    1.951362   -0.792003
N    -2.450251   -0.001832    0.226999
C    -0.938547   -0.005745    2.267450
O    -0.750657   -0.009834    3.495738
C    -2.346939   -0.006647    1.704318
C    -2.006286   -2.328212   -0.442644
C     0.189691   -2.868584   -1.019311
C    -2.322523   -3.670645   -0.283695
C    -0.064977   -4.224354   -0.893009
C    -1.341237   -4.629065   -0.512867
N    -0.761562   -1.949915   -0.795681
C    -3.034046   -1.238697   -0.314042
C    -3.035730    1.237319   -0.306666
H     1.165562    2.497075   -1.305696
H    -3.333885    3.946524    0.024757
H     0.719514    4.945244   -1.080193
H    -1.578131    5.684804   -0.387455
H    -2.856397   -0.888275    2.115648
H    -2.860421    0.869629    2.121926
H     1.170542   -2.492762   -1.304946
H    -3.329929   -3.948884    0.014765
H     0.727399   -4.941639   -1.081205
H    -1.570693   -5.684652   -0.393887
H    -3.408327   -1.026273   -1.324564
H    -3.887312   -1.589744    0.282807
H    -3.886605    1.586068    0.294891
H    -3.414433    1.028996   -1.316355
N     4.145845    0.003650   -1.198838
C     2.851689    0.003534   -1.536984
N     1.807807    0.002336   -0.706777
C     2.186022    0.001174    0.569461
C     3.481580    0.001262    1.074509
C     4.472379    0.002599    0.101637
N     1.344106   -0.000365    1.627347
C     2.153162   -0.000968    2.755678
N     3.433627   -0.000090    2.461551
O     2.597717    0.004663   -2.850554
H     5.533021    0.002658    0.345630
H     1.730546   -0.002013    3.750561
H     1.634534    0.005172   -2.992331
H    -0.839552    0.002072   -2.049888
51
4aCo Gsolv= -2893.191436 Hsolv= -2893.108382
Co    0.267795    0.263387    0.160275
N   -0.397734   -0.111731   -1.568984
C   -0.454028    2.924593    0.145498
C   -2.296552    1.625811    0.744493
C   -1.210280    4.083685    0.194114
C   -3.102478    2.748939    0.826340
C   -2.553673    3.994586    0.541557
N   -0.999088    1.715051    0.410717
N    1.342557    1.605211   -0.786842
C   -0.062392    0.617847   -2.630246
O   -0.513806    0.500123   -3.775643
C    0.974012    1.641384   -2.251317
C    2.875428   -0.270540   -0.572472
C    1.801322   -2.247543    0.051356
C    4.032948   -0.960652   -0.895464
C    2.933844   -2.991030   -0.233950
C    4.061805   -2.339549   -0.723197
N    1.777892   -0.915959   -0.118863
C    2.771176    1.218556   -0.605901
C    1.011153    2.905133   -0.136776
H   -2.691316    0.635433    0.954658
H   -0.740862    5.035395   -0.038305
H   -4.145420    2.636249    1.103695
H   -3.167621    4.889763    0.585798
H    1.871001    1.478141   -2.858071
H    0.582432    2.633341   -2.503112
H    0.895396   -2.717095    0.425657
H    4.893205   -0.412437   -1.269156
H    2.919503   -4.064887   -0.079336
H    4.958667   -2.901637   -0.968352
H    3.114444    1.613974    0.357986
H    3.395578    1.662157   -1.388837
H    1.329651    3.745145   -0.764727
H    1.558863    2.962879    0.812583
N   -2.492405   -2.698424    1.843215
C   -1.479139   -1.817656    1.846161
N   -1.016990   -1.179599    0.750144
C   -1.653923   -1.570055   -0.359833
C   -2.692745   -2.475167   -0.499036
C   -3.107812   -3.031977    0.705071
N   -1.385084   -1.070908   -1.575031
C   -2.270683   -1.689091   -2.452565
N   -3.060539   -2.536189   -1.835869
O   -0.940326   -1.586236    3.021414
H   -3.930405   -3.741171    0.775825
H   -2.264659   -1.466159   -3.510611
H   -0.080410   -1.075447    2.995607
C    1.667323    0.590244    2.617479
O    2.517389    1.465368    2.667607
H    0.904585    0.752302    1.688716
O    1.376092   -0.401088    3.293530
51
4aCo' Gsolv= -2893.222653 Hsolv= -2893.140258
Co    0.037295   -0.381355    0.156916
N   -0.138351    0.323440   -1.597150
C    2.533990   -1.404159   -0.439703
C    2.735972    0.793833    0.314112
C    3.903169   -1.497029   -0.638478
C    4.111130    0.758536    0.156039
C    4.701936   -0.400385   -0.337811
N    1.967612   -0.264599    0.013006
N    0.222081   -2.091914   -0.795075
C   -0.180900   -0.450589   -2.674585
O   -0.318093   -0.089838   -3.851687
C   -0.070862   -1.899189   -2.264566
C   -2.045092   -2.181304    0.017062
C   -2.895673   -0.056800    0.462753
C   -3.317375   -2.730335    0.015820
C   -4.191918   -0.545657    0.491932
C   -4.405783   -1.900419    0.261527
N   -1.849492   -0.861736    0.229647
C   -0.796731   -2.979419   -0.171325
C    1.614874   -2.572156   -0.588475
H    2.235731    1.681850    0.692142
H    4.324963   -2.425536   -1.012965
H    4.700254    1.632684    0.413441
H    5.777443   -0.451593   -0.482653
H   -1.022238   -2.386349   -2.509145
H    0.705431   -2.387296   -2.862184
H   -2.690333    0.997958    0.627992
H   -3.439922   -3.792625   -0.176115
H   -5.014245    0.135111    0.686342
H   -5.413133   -2.307287    0.267136
H   -0.418341   -3.295575    0.808637
H   -0.961782   -3.874677   -0.782754
H    1.924996   -3.239817   -1.399480
H    1.643099   -3.161225    0.337412
N   -0.571605    3.542983    1.872421
C   -0.393686    2.217590    1.847430
N   -0.243730    1.489446    0.729152
C   -0.346836    2.224512   -0.378318
C   -0.546176    3.587655   -0.497844
C   -0.644604    4.238559    0.728597
N   -0.289971    1.696746   -1.608955
C   -0.458513    2.765762   -2.484007
N   -0.607800    3.906617   -1.849345
O   -0.375080    1.594842    3.014608
H   -0.790771    5.313304    0.815933
H   -0.457046    2.624189   -3.556113
C    1.119650   -1.391716    2.700302
O    1.095040   -1.479689    3.928010
H    2.022538   -1.703814    2.142187
O    0.120555   -0.942150    2.009824
H   -0.293611    0.621350    2.868722
51
4aCo'-triplet Gsolv= -2893.196265 Hsolv= -2893.108381
Co    0.017117   -0.348564    0.144854
N    -0.167515    0.380617   -1.623853
C     2.561297   -1.451507   -0.471923
C     2.877893    0.717806    0.319106
C     3.912599   -1.586995   -0.755031
C     4.241708    0.644637    0.083023
C     4.761515   -0.522067   -0.470935
N     2.064050   -0.309535    0.042253
N     0.197053   -2.061311   -0.808996
C    -0.201700   -0.409019   -2.705389
O    -0.341651   -0.062411   -3.879450
C    -0.083689   -1.856075   -2.281966
C    -2.092767   -2.225576    0.015206
C    -3.000762   -0.160935    0.602026
C    -3.349295   -2.807736   -0.042460
C    -4.285607   -0.680778    0.581062
C    -4.459560   -2.021617    0.251330
N    -1.933941   -0.923682    0.330145
C    -0.818715   -2.974696   -0.201136
C     1.584774   -2.576726   -0.595575
H     2.417626    1.611445    0.738397
H     4.284704   -2.514364   -1.181553
H     4.877780    1.490428    0.323373
H     5.824790   -0.603527   -0.679944
H    -1.030147   -2.348135   -2.536332
H     0.701630   -2.338474   -2.872455
H    -2.813552    0.885084    0.838872
H    -3.447229   -3.855439   -0.312556
H    -5.130316   -0.040005    0.812696
H    -5.456560   -2.452223    0.216069
H    -0.430550   -3.300945    0.771891
H    -0.950868   -3.861587   -0.832600
H     1.852468   -3.277713   -1.393662
H     1.589276   -3.139921    0.346040
N    -0.569181    3.572108    1.858284
C    -0.384400    2.247448    1.831408
N    -0.253243    1.524681    0.700803
C    -0.371057    2.267214   -0.402648
C    -0.574872    3.630146   -0.509867
C    -0.661899    4.273593    0.720435
N    -0.325642    1.750748   -1.640581
C    -0.505905    2.828320   -2.505759
N    -0.651616    3.960807   -1.859349
O    -0.340503    1.625457    2.991891
H    -0.812432    5.347075    0.815908
H    -0.514639    2.695412   -3.579153
C     1.178152   -1.356164    2.833348
O     1.277906   -1.306925    4.064647
H     1.974313   -1.854250    2.245385
O     0.195725   -0.857740    2.168113
H    -0.216300    0.644674    2.850480
47
5aCo Gsolv= -2703.946108 Hsolv= -2703.869723
Co    0.001705   -0.416674   -0.545016
N    0.023996   -0.099129    1.273719
C   -2.359998   -1.840113   -0.531944
C   -2.842481    0.442217   -0.451323
C   -3.702959   -2.165399   -0.450795
C   -4.200792    0.183051   -0.382376
C   -4.636839   -1.137744   -0.376397
N   -1.943605   -0.552964   -0.527019
N   -0.037906   -2.300485   -0.056464
C   -0.053522   -1.096971    2.158677
O   -0.086404   -0.971904    3.384030
C   -0.095218   -2.427652    1.446660
C    2.315050   -1.921012   -0.483660
C    2.862527    0.347805   -0.511526
C    3.648385   -2.278878   -0.376218
C    4.212308    0.055014   -0.420810
C    4.610657   -1.275651   -0.344906
N    1.935711   -0.624118   -0.544719
C    1.203129   -2.905023   -0.615756
C   -1.269928   -2.844124   -0.692293
H   -2.468950    1.462467   -0.454442
H   -3.998951   -3.210477   -0.445434
H   -4.898244    1.012514   -0.328619
H   -5.696758   -1.366702   -0.309755
H    0.744559   -3.037963    1.796386
H   -1.018673   -2.943187    1.733562
H    2.516437    1.376028   -0.567655
H    3.914237   -3.330533   -0.318253
H    4.932444    0.866510   -0.403214
H    5.663152   -1.530634   -0.258165
H    1.032622   -3.105867   -1.680311
H    1.423240   -3.859440   -0.124632
H   -1.525892   -3.819257   -0.262156
H   -1.066244   -2.983708   -1.760839
N    0.049645    3.834616   -1.410679
C    0.033028    2.527531   -1.682862
N    0.029330    1.553518   -0.758524
C    0.043237    2.034504    0.487031
C    0.059984    3.351378    0.908290
C    0.062827    4.264979   -0.141823
N    0.038779    1.248015    1.573368
C    0.054162    2.112156    2.667612
N    0.066690    3.370282    2.297015
O    0.020357    2.201856   -2.967062
H    0.075020    5.341812    0.012352
H    0.054993    1.736866    3.681979
H   -0.000441    1.237600   -3.091474
53
6aCo Gsolv= -2894.355171 Hsolv= -2894.269822
Co    0.026914   -0.404612   -0.312646
N    0.753258   -0.265111    1.414616
C   -2.283210   -1.651519    0.539124
C   -2.451677    0.650253    0.897845
C   -3.515914   -1.869232    1.133253
C   -3.691680    0.498069    1.495933
C   -4.229248   -0.778893    1.618576
N   -1.767873   -0.406634    0.432773
N   -0.012650   -2.322765    0.084097
C    1.000195   -1.333434    2.169788
O    1.546770   -1.342567    3.278265
C    0.486190   -2.576827    1.486974
C    2.058493   -2.088324   -1.145091
C    2.778207    0.127781   -1.292779
C    3.307016   -2.556562   -1.518700
C    4.043027   -0.277445   -1.685781
C    4.313648   -1.637272   -1.792176
N    1.811575   -0.763546   -1.024104
C    0.874791   -2.969214   -0.922119
C   -1.440066   -2.727633   -0.059180
H   -1.995310    1.630188    0.783115
H   -3.895935   -2.883675    1.213093
H   -4.217771    1.375046    1.858941
H   -5.195972   -0.925681    2.091993
H    1.287420   -3.323175    1.458096
H   -0.327403   -2.990563    2.093502
H    2.530624    1.182352   -1.201774
H    3.473198   -3.627462   -1.593653
H    4.798793    0.471492   -1.897866
H    5.301400   -1.980423   -2.086812
H    0.315767   -3.054711   -1.862917
H    1.153605   -3.979070   -0.601929
H   -1.614963   -3.706153    0.402904
H   -1.666016   -2.806849   -1.130730
N    0.458948    3.887147   -0.902590
C   -0.007227    2.652192   -1.174540
N    0.204109    1.581611   -0.370718
C    0.829822    1.912926    0.766855
C    1.319757    3.142530    1.168211
C    1.120366    4.147804    0.227154
N    1.137248    1.021754    1.722492
C    1.815901    1.730040    2.709104
N    1.935285    3.000992    2.404652
O   -0.675217    2.528446   -2.288812
H    1.485489    5.164127    0.364220
H    2.176364    1.245201    3.605995
H   -0.961224   -0.359382   -1.753697
H   -0.276666   -0.739379   -1.929314
H   -1.323596    1.718880   -2.370473
C   -3.473915    0.853287   -2.057731
O   -4.406264    0.032088   -2.038225
H   -3.625745    1.849301   -1.583164
O   -2.329652    0.661928   -2.593095
53
7aCo Gsolv= -2894.383951 Hsolv= -2894.300891
Co   -0.036558   -0.365770   -0.109829
N    0.151062    0.397889    1.606647
C   -2.565503   -1.289417    0.531319
C   -2.691983    0.908193   -0.242410
C   -3.930836   -1.318303    0.771686
C   -4.061269    0.937840   -0.039558
C   -4.688281   -0.189765    0.481774
N   -1.964243   -0.184012    0.039554
N   -0.280468   -2.040810    0.905087
C    0.154085   -0.332311    2.714086
O    0.286189    0.075782    3.877467
C    0.002769   -1.794527    2.366939
C    1.989849   -2.217382    0.114547
C    2.901949   -0.130218   -0.391863
C    3.247195   -2.798432    0.150164
C    4.185012   -0.653551   -0.386691
C    4.359635   -2.005326   -0.110014
N    1.832482   -0.901180   -0.148524
C    0.718648   -2.975116    0.323259
C   -1.684428   -2.484471    0.701325
H   -2.160056    1.766389   -0.646276
H   -4.381601   -2.220374    1.175934
H   -4.618143    1.836566   -0.283936
H   -5.759790   -0.190213    0.661357
H    0.933920   -2.302128    2.645901
H   -0.796293   -2.229537    2.976110
H    2.721791    0.923162   -0.592975
H    3.340081   -3.856022    0.380724
H    5.027948   -0.001692   -0.591730
H    5.355958   -2.438103   -0.089567
H    0.338338   -3.319002   -0.646865
H    0.859753   -3.852432    0.966041
H   -2.019387   -3.127896    1.522368
H   -1.725006   -3.086307   -0.215573
N    0.723222    3.399862   -2.033864
C    0.505053    2.040663   -1.976699
N    0.289789    1.431744   -0.766229
C    0.413941    2.226728    0.292406
C    0.669165    3.579125    0.337992
C    0.805014    4.146363   -0.934580
N    0.334360    1.768619    1.553402
C    0.548780    2.875454    2.372969
N    0.743023    3.970683    1.674074
O    0.507973    1.334702   -3.021993
H    0.989357    5.211480   -1.076243
H    0.540769    2.792645    3.451223
H    0.285619   -0.255356   -2.474284
O   -0.125673   -1.036142   -1.992258
C   -1.359836   -1.257164   -2.697753
H   -1.962310   -0.341025   -2.687812
O   -1.080149   -1.550903   -4.027771
H   -1.876494   -2.078669   -2.191824
H   -0.732450   -2.453054   -4.085170
53
7aCo-tri Gsolv= -2894.363322 Hsolv= -2894.274319
 Co    -0.006610   -0.327796   -0.013014    
 N     -0.449346    0.659657   -1.613946    
 C      2.528443   -1.112653   -0.896060    
 C      2.696729    0.924203    0.232736    
 C      3.872448   -1.076183   -1.234073    
 C      4.047581    1.012707   -0.055541    
 C      4.641261   -0.000504   -0.803784    
 N      1.959340   -0.120606   -0.177897    
 N      0.211871   -1.850049   -1.257428    
 C     -0.421695    0.069952   -2.814483    
 O     -0.598002    0.595568   -3.916828    
 C     -0.184515   -1.417854   -2.650944    
 C     -1.952615   -2.316498   -0.229785    
 C     -2.849528   -0.477364    0.897029    
 C     -3.178061   -2.962909   -0.225944    
 C     -4.096210   -1.078436    0.953894    
 C     -4.262140   -2.335264    0.379621    
 N     -1.805050   -1.090704    0.320471    
 C     -0.693994   -2.924971   -0.751217    
 C      1.643848   -2.274477   -1.198765    
 H      2.184024    1.694973    0.804009    
 H      4.299918   -1.884606   -1.820526    
 H      4.616520    1.866862    0.296937    
 H      5.697612    0.048591   -1.053361    
 H     -1.118598   -1.924278   -2.923497    
 H      0.580376   -1.740606   -3.364386    
 H     -2.672698    0.511216    1.314616    
 H     -3.270016   -3.941908   -0.687702    
 H     -4.920235   -0.560580    1.433713    
 H     -5.232574   -2.823505    0.398950    
 H     -0.185702   -3.426556    0.081532    
 H     -0.878850   -3.671986   -1.532462    
 H      1.933757   -2.784244   -2.124014    
 H      1.747673   -3.000568   -0.382406    
 N     -0.531107    3.219773    2.389837    
 C     -0.291620    1.881146    2.160994    
 N     -0.312294    1.390324    0.871231    
 C     -0.598478    2.294590   -0.066951    
 C     -0.861047    3.639919    0.076923    
 C     -0.803438    4.070482    1.405616    
 N     -0.675782    1.996140   -1.379984    
 C     -0.996679    3.189237   -2.026697    
 N     -1.109619    4.185799   -1.181356    
 O     -0.051074    1.102387    3.116556    
 H     -0.977805    5.109581    1.685662    
 H     -1.126211    3.237396   -3.099295    
 H      0.164737   -0.524021    2.593037    
 O      0.430004   -1.347206    2.104089    
 C      1.745636   -1.660394    2.500962    
 H      2.376240   -0.761012    2.506225    
 O      1.781507   -2.166490    3.810606    
 H      2.132906   -2.394761    1.783703    
 H      1.396289   -3.054273    3.807583    
53
8aCo Gsolv= -2894.380241 Hsolv= -2894.297276
Co    0.078864   -0.369673    0.143349
N   -0.175759    0.335772   -1.617515
C    2.691778   -1.077391   -0.429215
C    2.606428    1.162532    0.207110
C    4.057602   -0.996292   -0.655276
C    3.970332    1.306329    0.015163
C    4.705919    0.211571   -0.427753
N    1.983756   -0.005707   -0.012422
N    0.496952   -2.035201   -0.819787
C   -0.052306   -0.415636   -2.700908
O   -0.190704   -0.070092   -3.884891
C    0.268811   -1.840194   -2.301797
C   -1.772153   -2.406133   -0.083400
C   -2.878804   -0.416220    0.405952
C   -2.970122   -3.103133   -0.126723
C   -4.108016   -1.055678    0.394006
C   -4.154434   -2.418680    0.121126
N   -1.738034   -1.080872    0.173783
C   -0.437359   -3.050152   -0.268325
C    1.920565   -2.351550   -0.538227
H    1.997397    1.993718    0.554522
H    4.593547   -1.876693   -0.999018
H    4.438885    2.265861    0.208504
H    5.775884    0.298292   -0.595522
H   -0.567128   -2.472142   -2.624470
H    1.155403   -2.169757   -2.854460
H   -2.807958    0.650196    0.604827
H   -2.960454   -4.165921   -0.352151
H   -5.009042   -0.483852    0.591101
H   -5.105343   -2.943517    0.095548
H   -0.056027   -3.369232    0.708680
H   -0.489020   -3.931340   -0.919134
H    2.336033   -3.020955   -1.300508
H    1.971991   -2.882138    0.420755
N   -1.093451    3.347456    1.931240
C   -0.721667    2.062733    1.862164
N   -0.435303    1.421472    0.719993
C   -0.637353    2.163907   -0.365144
C   -1.043404    3.481954   -0.441522
C   -1.251277    4.064421    0.807657
N   -0.505892    1.680163   -1.608978
C   -0.840919    2.736469   -2.451736
N   -1.156172    3.825395   -1.785366
O   -0.651382    1.369294    2.982435
H   -1.557363    5.101709    0.928536
H   -0.825651    2.628295   -3.527874
H   -0.433549    0.415359    2.742348
O    0.207423   -0.971530    1.959517
C    1.415192   -0.958861    2.650276
H    1.894743    0.036057    2.643892
O    1.170904   -1.235684    4.013936
H    2.128206   -1.699957    2.248353
H    0.854618   -2.148031    4.080482
53
8aCo-tri Gsolv= -2894.352294 Hsolv= -2894.264719
 Co     0.127743   -0.260773    0.265847
 N     -0.093741    0.224370   -1.540664
 C      2.956433   -0.795815   -0.220818
 C      2.769221    1.498418    0.067744
 C      4.295886   -0.685143   -0.568857
 C      4.104883    1.691102   -0.256186
 C      4.877006    0.579420   -0.580632
 N      2.216003    0.281305    0.089330
 N      0.830539   -1.978482   -0.515142
 C      0.196844   -0.610306   -2.551737
 O      0.057746   -0.376889   -3.753310
 C      0.714583   -1.924669   -2.015036
 C     -1.457645   -2.680360    0.026605
 C     -2.974087   -0.946391    0.307204
 C     -2.480404   -3.599363   -0.164981
 C     -4.051480   -1.805373    0.142185
 C     -3.796571   -3.152151   -0.099899
 N     -1.710142   -1.380656    0.256913
 C     -0.009191   -3.069616    0.045905
 C      2.251695   -2.115079   -0.104333
 H      2.118081    2.335540    0.317943
 H      4.864293   -1.575873   -0.823649
 H      4.523387    2.692710   -0.260292
 H      5.923919    0.696519   -0.848007
 H      0.037149   -2.715470   -2.359141
 H      1.692638   -2.121930   -2.469598
 H     -3.121783    0.119079    0.485870
 H     -2.242180   -4.641587   -0.360721
 H     -5.065322   -1.421081    0.194759
 H     -4.617433   -3.849636   -0.244253
 H      0.302432   -3.226948    1.085433
 H      0.167536   -4.001929   -0.505749
 H      2.745045   -2.893140   -0.700506
 H      2.268057   -2.439425    0.943786
 N     -1.909140    3.293742    1.568140
 C     -1.263794    2.126420    1.667269
 N     -0.708955    1.480691    0.630462
 C     -0.955779    2.061851   -0.539862
 C     -1.632071    3.239277   -0.790540
 C     -2.095690    3.862025    0.366371
 N     -0.635923    1.491463   -1.710753
 C     -1.133870    2.351808   -2.689332
 N     -1.715035    3.408750   -2.170985
 O     -1.179621    1.559635    2.856780
 H     -2.639373    4.804335    0.350101
 H     -1.021119    2.135826   -3.743129
 H     -0.741382    0.667546    2.750206
 O      0.291203   -0.658073    2.116122
 C      1.401463   -0.247467    2.856689
 H      1.638652    0.817034    2.688079
 O      1.104469   -0.351379    4.231946
 H      2.290628   -0.856389    2.621210
 H      1.017533   -1.290460    4.449810
49
9aCo Gsolv= -2779.939367 Hsolv= -2779.862333
Co    0.003736   -0.396520   -0.441734
N   -0.027422    0.016674    1.429689
C   -2.331717   -1.871071   -0.326971
C   -2.848100    0.392364   -0.524812
C   -3.674937   -2.207121   -0.253776
C   -4.206027    0.122822   -0.474936
C   -4.625367   -1.195739   -0.331460
N   -1.933402   -0.586032   -0.451149
N    0.007843   -2.261232    0.175848
C   -0.019815   -0.932619    2.351982
O   -0.039198   -0.798239    3.586349
C    0.030090   -2.295036    1.687877
C    2.341077   -1.859381   -0.326012
C    2.859602    0.408611   -0.424399
C    3.683268   -2.199543   -0.251181
C    4.217341    0.136641   -0.370080
C    4.635056   -1.186700   -0.277400
N    1.944763   -0.570971   -0.402632
C    1.240672   -2.866501   -0.390949
C   -1.232304   -2.881850   -0.357504
H   -2.483697    1.411281   -0.628887
H   -3.957958   -3.250200   -0.142527
H   -4.915415    0.941299   -0.542440
H   -5.683997   -1.434581   -0.279102
H    0.943612   -2.800374    2.022500
H   -0.817454   -2.887478    2.050452
H    2.498626    1.431948   -0.488495
H    3.964479   -3.246352   -0.175931
H    4.927259    0.957164   -0.394046
H    5.692971   -1.428108   -0.221878
H    1.049028   -3.107819   -1.443024
H    1.498321   -3.797790    0.127717
H   -1.489797   -3.793289    0.194648
H   -1.050244   -3.166625   -1.401260
N    0.036570    3.732076   -1.518169
C    0.044051    2.400743   -1.681167
N    0.005846    1.525979   -0.666968
C   -0.026434    2.093419    0.532879
C   -0.032890    3.437981    0.844152
C   -0.001988    4.258827   -0.283540
N   -0.048446    1.381840    1.669913
C   -0.069127    2.328056    2.691347
N   -0.062373    3.560482    2.231144
O    0.093469    1.903585   -2.899098
H   -0.004983    5.345113   -0.217122
H   -0.089206    2.036698    3.732831
H   -0.757762   -1.011796   -2.639787
O    0.086382   -0.664265   -2.322802
H    0.091768    0.883178   -2.820452
49
9aCo-tri Gsolv= -2779.916034 Hsolv= -2779.833588
 Co      0.082550   -0.272950   -0.591671
 N       0.000237    0.038407    1.274455
 C      -1.993296   -2.326180   -0.371725
 C      -3.110630   -0.294777   -0.354749
 C      -3.172503   -3.023396   -0.142051
 C      -4.332285   -0.918048   -0.139584
 C      -4.359284   -2.305197   -0.030212
 N      -1.973925   -0.987493   -0.474723
 N       0.427325   -2.186440   -0.003449
 C       0.137763   -0.936519    2.181094
 O       0.055064   -0.815182    3.406976
 C       0.430784   -2.253048    1.499463
 C       2.745159   -1.467845   -0.335331
 C       3.070305    0.826987   -0.276546
 C       4.093425   -1.706197   -0.101150
 C       4.432049    0.673136   -0.055802
 C       4.948386   -0.616385    0.032848
 N       2.254058   -0.221361   -0.422233
 C       1.753033   -2.575186   -0.547588
 C      -0.671488   -3.013252   -0.564238
 H      -3.033093    0.789326   -0.436838
 H      -3.151853   -4.106436   -0.051223
 H      -5.237118   -0.324716   -0.051397
 H      -5.296765   -2.824861    0.149891
 H       1.409957   -2.601562    1.849297
 H      -0.308412   -2.988166    1.839328
 H       2.613035    1.813923   -0.341718
 H       4.457370   -2.727625   -0.025061
 H       5.067366    1.546848    0.051757
 H       6.008459   -0.773042    0.214575
 H       1.635756   -2.756358   -1.623692
 H       2.091957   -3.512551   -0.087355
 H      -0.666852   -4.010984   -0.106551
 H      -0.483946   -3.138553   -1.638469
 N      -0.777187    3.886140   -1.404906
 C      -0.491952    2.604628   -1.664657
 N      -0.295691    1.667700   -0.727624
 C      -0.420732    2.133721    0.511100
 C      -0.711883    3.420085    0.922921
 C      -0.889949    4.307537   -0.135864
 N      -0.282184    1.358087    1.596494
 C      -0.494390    2.201206    2.684826
 N      -0.750890    3.435610    2.314662
 O      -0.398006    2.239943   -2.932483
 H      -1.126297    5.359504    0.011496
 H      -0.441921    1.837323    3.701921
 H       0.277881   -1.241759   -2.789896
 O       0.113785   -0.369546   -2.407051
 H      -0.198375    1.265442   -2.975749
48
TS2,3a-Co Gsolv= -2704.675948 Hsolv= -2704.600751
Co   -0.004696   -0.383005   -0.515041
N   -0.002097   -0.015201    1.365805
C   -2.342087   -1.853445   -0.436895
C   -2.851669    0.418549   -0.542440
C   -3.685219   -2.186530   -0.354322
C   -4.209475    0.151689   -0.481314
C   -4.632434   -1.169554   -0.380498
N   -1.940566   -0.566047   -0.522852
N   -0.004390   -2.270221    0.046602
C    0.013255   -0.992893    2.259777
O    0.026716   -0.890026    3.495959
C    0.012737   -2.339503    1.557514
C    2.327777   -1.861522   -0.456686
C    2.846884    0.409064   -0.541554
C    3.669267   -2.201423   -0.378099
C    4.203635    0.135595   -0.483640
C    4.620921   -1.188263   -0.395159
N    1.931480   -0.571550   -0.530019
C    1.225471   -2.864577   -0.537362
C   -1.246156   -2.864106   -0.512238
H   -2.485538    1.439595   -0.611789
H   -3.970408   -3.231804   -0.273893
H   -4.915940    0.975119   -0.505622
H   -5.691129   -1.406044   -0.319681
H    0.902203   -2.891647    1.882522
H   -0.861727   -2.902866    1.902868
H    2.485417    1.432383   -0.601336
H    3.949791   -3.248620   -0.306937
H    4.913679    0.956131   -0.500479
H    5.678584   -1.429829   -0.336420
H    1.026438   -3.075585   -1.596134
H    1.485002   -3.809780   -0.045864
H   -1.506682   -3.799131   -0.002207
H   -1.061769   -3.096834   -1.568901
N    0.007617    3.629203   -1.622820
C    0.001885    2.274808   -1.769343
N   -0.001113    1.475157   -0.683630
C    0.002635    2.061908    0.495941
C    0.008723    3.407351    0.769086
C    0.011113    4.183894   -0.399369
N    0.002918    1.356479    1.633444
C    0.008717    2.322777    2.643679
N    0.012275    3.547437    2.160967
O   -0.000718    1.666460   -2.896947
H    0.016282    5.272685   -0.367729
H    0.009952    2.050272    3.690427
H   -0.005286    0.307225   -2.447526
H   -0.008810   -0.571329   -2.152232
52
TS3,1a-Co-CH2O Gsolv= -2819.131005 Hsolv= -2819.050199
Co   -0.229721   -0.352629    0.283914
N    0.332598   -0.116144   -1.563618
C    1.370832   -2.562614    0.693743
C    2.640718   -0.638753    1.000813
C    2.482388   -3.370656    0.875233
C    3.788355   -1.387272    1.208959
C    3.710237   -2.773865    1.138200
N    1.456006   -1.214953    0.746109
N   -0.779666   -2.124176   -0.328883
C    0.341164   -1.144451   -2.396012
O    0.859612   -1.221589   -3.524390
C   -0.456400   -2.288602   -1.797494
C   -2.860181   -0.875929   -0.333278
C   -2.515998    1.424635   -0.240471
C   -4.189807   -0.699375   -0.685801
C   -3.838407    1.671651   -0.572598
C   -4.686946    0.593515   -0.802830
N   -2.041071    0.176203   -0.123155
C   -2.244575   -2.213776   -0.087372
C   -0.010481   -3.090936    0.498306
H    2.668136    0.447160    1.045885
H    2.373345   -4.449704    0.810879
H    4.725160   -0.879993    1.416188
H    4.596743   -3.384637    1.285118
H   -1.391860   -2.373642   -2.362967
H    0.096809   -3.222438   -1.947390
H   -1.818040    2.238716   -0.062420
H   -4.816123   -1.570214   -0.859147
H   -4.186391    2.696347   -0.654293
H   -5.726252    0.757728   -1.073865
H   -2.400762   -2.479266    0.965497
H   -2.699739   -3.000404   -0.700859
H   -0.016257   -4.091341    0.049712
H   -0.496861   -3.155762    1.480640
N    1.366543    3.592933    1.276456
C    0.637489    2.478237    1.447116
N    0.476662    1.511942    0.522733
C    1.054043    1.837740   -0.645296
C    1.800814    2.963868   -0.957641
C    1.958440    3.844664    0.105289
N    1.031321    1.055671   -1.742100
C    1.757794    1.730625   -2.711429
N    2.232890    2.875054   -2.272981
O    0.071798    2.364700    2.635341
H    2.552355    4.754033    0.034577
H    1.888700    1.323657   -3.705160
H   -0.700404    1.736242    2.681820
C   -1.525872   -0.349383    3.101401
O   -2.044081    0.777684    3.020395
H   -2.124761   -1.262633    2.938586
H   -0.676723   -0.626734    1.702251
H   -0.551881   -0.494140    3.603551
53
TS3,1a-Co-HCOOH Gsolv= -2894.356277 Hsolv= -2894.273594
Co   -0.157668   -0.383029    0.121188
N   -0.081667    0.259586   -1.676300
C    1.747370   -2.344051   -0.215867
C    2.793004   -0.321372    0.274945
C    2.968453   -2.993461   -0.311285
C    4.043339   -0.913973    0.216269
C    4.133053   -2.268402   -0.089103
N    1.670035   -1.023974    0.057421
N   -0.615312   -2.086371   -0.720692
C   -0.224751   -0.560679   -2.707940
O   -0.083098   -0.294102   -3.911834
C   -0.637014   -1.932778   -2.224520
C   -2.779562   -1.215807   -0.052375
C   -2.707256    1.058094    0.454925
C   -4.164129   -1.195502   -0.113569
C   -4.089671    1.142134    0.428521
C   -4.827994    0.001093    0.132009
N   -2.070418   -0.098661    0.218172
C   -1.961718   -2.455928   -0.200470
C    0.435654   -3.051171   -0.295384
H    2.685051    0.736257    0.502177
H    2.990962   -4.054228   -0.545117
H    4.927649   -0.313591    0.403653
H    5.101732   -2.756287   -0.151885
H   -1.651347   -2.130123   -2.590229
H    0.025094   -2.679166   -2.676156
H   -2.092703    1.928050    0.670575
H   -4.701944   -2.109882   -0.348261
H   -4.570723    2.094021    0.629082
H   -5.912855    0.043022    0.090166
H   -1.831224   -2.904885    0.792216
H   -2.441958   -3.201314   -0.845095
H    0.466299   -3.921158   -0.961323
H    0.181338   -3.409649    0.710973
N    1.052093    3.578106    1.570702
C    0.600893    2.307387    1.676836
N    0.341074    1.511730    0.610998
C    0.529653    2.143997   -0.555951
C    0.969866    3.436275   -0.785758
C    1.245909    4.144451    0.379332
N    0.337651    1.567021   -1.756828
C    0.663161    2.527454   -2.706005
N    1.043802    3.656727   -2.154537
O    0.433658    1.869293    2.889563
H    1.623613    5.165638    0.370842
H    0.592328    2.321806   -3.765390
H   -0.108113    0.947312    3.050080
C   -0.218597   -1.221843    2.852182
O   -0.768368   -0.188974    3.389598
H   -0.774508   -2.173085    2.858868
H   -0.251815   -1.060885    1.563502
O    1.112716   -1.485998    3.100200
H    1.582107   -0.646479    3.245722
51
TS3,4a-Co Gsolv= -2893.191431 Hsolv= -2893.108249
Co   -0.271299    0.261897   -0.130783
N    0.406278   -0.230606    1.604884
C    0.705273    2.839437   -0.012665
C    2.389930    1.407314   -0.745572
C    1.572157    3.921308   -0.021614
C    3.302247    2.448598   -0.793138
C    2.889096    3.723214   -0.419989
N    1.118430    1.600929   -0.362273
N   -1.216419    1.655056    0.869106
C    0.171182    0.521349    2.670303
O    0.675680    0.421153    3.800355
C   -0.883688    1.555161    2.341206
C   -2.922019   -0.041485    0.569257
C   -2.028612   -2.103370   -0.046333
C   -4.142482   -0.622514    0.877830
C   -3.227428   -2.742558    0.224413
C   -4.298295   -1.992122    0.699014
N   -1.883794   -0.780476    0.122069
C   -2.669115    1.428161    0.634274
C   -0.748286    2.950500    0.306683
H    2.677188    0.396897   -1.025804
H    1.206500    4.899360    0.278514
H    4.320423    2.251709   -1.112788
H    3.587004    4.555834   -0.436685
H   -1.791587    1.296927    2.898593
H   -0.545612    2.531636    2.704370
H   -1.164853   -2.656952   -0.404909
H   -4.951363    0.000988    1.248576
H   -3.307777   -3.813759    0.070334
H   -5.246085   -2.470135    0.930835
H   -2.933324    1.872156   -0.333666
H   -3.274445    1.922527    1.403184
H   -0.964914    3.778554    0.991537
H   -1.294604    3.130751   -0.627309
N    2.092290   -2.924255   -1.956371
C    1.163201   -1.962369   -1.883721
N    0.849645   -1.269777   -0.774602
C    1.522068   -1.714982    0.295963
C    2.483593   -2.710863    0.364005
C    2.763046   -3.301834   -0.862339
N    1.360072   -1.221315    1.535002
C    2.227785   -1.937146    2.349481
N    2.916416   -2.831418    1.676974
O    0.527523   -1.710662   -3.016422
H    3.513865   -4.079873   -0.985784
H    2.293797   -1.744465    3.411703
H   -0.238016   -1.106476   -2.904908
C   -1.470408    1.039666   -2.785014
O   -1.509268    2.229666   -2.851256
H   -0.816768    0.738487   -1.509843
O   -1.698967   -0.039550   -3.262750
53
TS6,2a-Co Gsolv= -2894.353960 Hsolv= -2894.271080
Co    0.040559   -0.407815   -0.314670
N    0.769740   -0.249885    1.409319
C   -2.246756   -1.694611    0.539332
C   -2.454582    0.603527    0.899777
C   -3.476995   -1.933389    1.130636
C   -3.692947    0.430167    1.495248
C   -4.209565   -0.855645    1.615247
N   -1.752356   -0.441206    0.434599
N    0.036221   -2.325052    0.087113
C    1.031556   -1.310881    2.169643
O    1.575937   -1.306646    3.279305
C    0.538140   -2.565342    1.491316
C    2.103234   -2.055682   -1.141968
C    2.780711    0.173382   -1.295878
C    3.361018   -2.501163   -1.512287
C    4.053649   -0.208834   -1.685706
C    4.350272   -1.563586   -1.787350
N    1.830956   -0.735443   -1.026216
C    0.936225   -2.958038   -0.916647
C   -1.383592   -2.756399   -0.056017
H   -2.014225    1.591077    0.787869
H   -3.839994   -2.954159    1.209145
H   -4.234170    1.297914    1.858193
H   -5.174761   -1.019073    2.086365
H    1.351050   -3.299068    1.466147
H   -0.269284   -2.989468    2.098890
H    2.511844    1.222973   -1.207655
H    3.548058   -3.568915   -1.583020
H    4.795323    0.553786   -1.898810
H    5.344979   -1.888601   -2.079165
H    0.378996   -3.056922   -1.857200
H    1.233714   -3.961451   -0.593003
H   -1.540932   -3.736579    0.408775
H   -1.607359   -2.842709   -1.127432
N    0.352353    3.895196   -0.902426
C   -0.073804    2.645617   -1.179144
N    0.176877    1.580442   -0.378226
C    0.794807    1.928380    0.758401
C    1.244496    3.171841    1.163000
C    1.007683    4.173508    0.226300
N    1.126067    1.045739    1.714148
C    1.778872    1.773344    2.704192
N    1.861081    3.047563    2.400926
O   -0.740385    2.501563   -2.289308
H    1.336655    5.201607    0.367472
H    2.150763    1.298786    3.601916
H   -0.950924   -0.385372   -1.752568
H   -0.262321   -0.754860   -1.931379
H   -1.380960    1.671172   -2.371371
C   -3.488909    0.803062   -2.048784
O   -4.412449   -0.026382   -2.030147
H   -3.647464    1.797663   -1.574258
O   -2.342070    0.620988   -2.585268
53
TS7,8a-Co Gsolv= -2894.383048 Hsolv= -2894.299374
Co   -0.112328   -0.345786   -0.113153
N    0.247191    0.377841    1.620197
C   -2.737100   -0.896420    0.566870
C   -2.553485    1.309066   -0.164954
C   -4.093301   -0.737502    0.810639
C   -3.904625    1.528656    0.043223
C   -4.685259    0.490594    0.542896
N   -1.986136    0.120428    0.092768
N   -0.580149   -1.971358    0.900722
C    0.197914   -0.367536    2.714534
O    0.473675   -0.028420    3.875662
C   -0.245807   -1.770906    2.361313
C    1.622695   -2.482711    0.058206
C    2.826020   -0.564542   -0.487645
C    2.776054   -3.251548    0.052610
C    4.013295   -1.278272   -0.525153
C    3.988063   -2.640983   -0.248960
N    1.658165   -1.158248   -0.203550
C    0.260473   -3.042773    0.306117
C   -2.035364   -2.207146    0.715194
H   -1.909720    2.093675   -0.555344
H   -4.665542   -1.575336    1.199401
H   -4.328799    2.501755   -0.181998
H   -5.746683    0.636913    0.723105
H    0.560741   -2.456594    2.646195
H   -1.116944   -2.028325    2.973143
H    2.810600    0.503514   -0.689708
H    2.711279   -4.311359    0.282952
H    4.938164   -0.762560   -0.762600
H    4.905439   -3.222854   -0.262072
H   -0.188182   -3.333169   -0.652063
H    0.287739   -3.927966    0.953199
H   -2.448466   -2.801963    1.537871
H   -2.178374   -2.790146   -0.203501
N    1.173360    3.213313   -2.060348
C    0.710658    1.957378   -1.931203
N    0.468626    1.382605   -0.741414
C    0.782200    2.136847    0.302947
C    1.281574    3.422235    0.311587
C    1.455307    3.945554   -0.971077
N    0.687435    1.692806    1.564077
C    1.139939    2.747363    2.355223
N    1.493346    3.791950    1.638505
O    0.491538    1.223425   -2.991327
H    1.831633    4.952008   -1.145328
H    1.176195    2.672151    3.433664
H    0.184588    0.258600   -2.638977
O   -0.320221   -0.900451   -1.963930
C   -1.571925   -1.049788   -2.569835
H   -2.151394   -0.111396   -2.558666
O   -1.392232   -1.357521   -3.933388
H   -2.154496   -1.845575   -2.078974
H   -1.003834   -2.242196   -3.993192
53
TS7,9a-Co Gsolv= -2894.356007 Hsolv= -2894.271881
Co   -0.105741   -0.409270    0.248432
N    0.309547   -0.160526   -1.590481
C    1.731738   -2.445609    0.547322
C    2.812191   -0.393739    0.773686
C    2.929202   -3.130547    0.688506
C    4.037931   -1.017544    0.941397
C    4.098346   -2.406099    0.890642
N    1.686188   -1.095833    0.578834
N   -0.526267   -2.238808   -0.317337
C    0.157368   -1.125338   -2.484252
O    0.371084   -1.067235   -3.706823
C   -0.339544   -2.382432   -1.808900
C   -2.708332   -1.200562   -0.208370
C   -2.570316    1.121111   -0.354801
C   -4.069971   -1.171144   -0.472271
C   -3.926952    1.221226   -0.615200
C   -4.688434    0.057655   -0.670055
N   -1.981112   -0.066027   -0.146363
C   -1.947460   -2.456408    0.066168
C    0.407109   -3.125029    0.428024
H    2.725883    0.689497    0.799893
H    2.930412   -4.216134    0.643343
H    4.925961   -0.414907    1.102305
H    5.047945   -2.921076    1.006934
H   -1.293086   -2.663963   -2.270724
H    0.369550   -3.192433   -2.013384
H   -1.940522    2.005334   -0.292405
H   -4.624132   -2.104369   -0.521717
H   -4.370761    2.199194   -0.770967
H   -5.754290    0.106615   -0.875148
H   -1.983944   -2.670767    1.139556
H   -2.366770   -3.317816   -0.466801
H    0.485937   -4.104945   -0.056694
H    0.002101   -3.277973    1.433859
N    1.099891    3.784057    1.004075
C    0.615583    2.560974    1.333588
N    0.422063    1.561803    0.433618
C    0.771096    1.933745   -0.810830
C    1.268610    3.147619   -1.257795
C    1.425253    4.090550   -0.249540
N    0.723337    1.115901   -1.881283
C    1.190636    1.849817   -2.961342
N    1.519305    3.074239   -2.619698
O    0.390507    2.402141    2.604488
H    1.814549    5.090941   -0.433431
H    1.254756    1.419942   -3.951547
H    0.193564   -0.613481    2.587998
O   -0.568304   -0.823858    2.028553
C   -1.932868    0.357482    3.102053
H   -2.460222   -0.513409    3.511955
O   -1.165893    1.025844    3.826087
H   -2.317850    0.773320    2.162245
H   -0.341016    1.743589    3.040876
49
TS9,10a-Co Gsolv= -2779.940258 Hsolv= -2779.864281
Co    0.002099   -0.393512   -0.437188
N   -0.025290    0.017443    1.432728
C   -2.334139   -1.867087   -0.322648
C   -2.848640    0.397496   -0.514678
C   -3.677595   -2.201912   -0.248624
C   -4.206719    0.129096   -0.463609
C   -4.627102   -1.189408   -0.322762
N   -1.934928   -0.582095   -0.444742
N    0.006225   -2.260139    0.175274
C   -0.012177   -0.933513    2.353519
O   -0.024227   -0.800487    3.587924
C    0.032655   -2.295448    1.687277
C    2.338632   -1.858021   -0.330088
C    2.857940    0.410258   -0.423258
C    3.680741   -2.198940   -0.258370
C    4.215588    0.137448   -0.371714
C    4.632844   -1.186330   -0.283146
N    1.942836   -0.569135   -0.402379
C    1.237325   -2.864128   -0.396453
C   -1.235661   -2.878901   -0.356394
H   -2.483508    1.416347   -0.616626
H   -3.961545   -3.244936   -0.139286
H   -4.915395    0.948427   -0.528147
H   -5.685889   -1.427359   -0.269563
H    0.945761   -2.803577    2.018820
H   -0.815528   -2.885902    2.051629
H    2.497185    1.433857   -0.484568
H    3.961604   -3.246074   -0.186547
H    4.925850    0.957693   -0.394655
H    5.690733   -1.428314   -0.229772
H    1.043019   -3.101148   -1.449227
H    1.495559   -3.797803    0.117602
H   -1.493059   -3.791150    0.194454
H   -1.055542   -3.161822   -1.401112
N    0.034105    3.715571   -1.531288
C    0.039249    2.380784   -1.689223
N    0.005251    1.518880   -0.662206
C   -0.022559    2.092104    0.533168
C   -0.026702    3.437486    0.835956
C    0.001416    4.249460   -0.299548
N   -0.042240    1.384157    1.672367
C   -0.059462    2.335804    2.689812
N   -0.052054    3.565964    2.223425
O    0.081164    1.864487   -2.893557
H    0.000515    5.336318   -0.240577
H   -0.077323    2.049734    3.732825
H    0.074328    0.805005   -2.785498
O    0.079831   -0.630776   -2.330901
H   -0.748725   -1.012273   -2.650938
