26
10-D Gsolv= -1062.896068
C     5.369096   -0.484493    0.581114
C     4.299828   -0.830322    1.394328
C     3.070106   -0.154550    1.293013
C     2.961410    0.883308    0.352609
C     4.037895    1.215136   -0.460971
C     5.251318    0.540201   -0.358396
H     6.302468   -1.027361    0.676434
H     4.400887   -1.637180    2.112281
H     2.027047    1.415577    0.261590
H     3.922267    2.014427   -1.184253
H     6.087009    0.805243   -0.993564
N     2.012016   -0.524227    2.111190
H     2.158576   -1.408371    2.585533
C     0.623759   -0.305631    1.804756
O    -0.141413   -1.325402    1.631738
C     0.040142    0.895857    2.446474
F    -1.144290    1.263347    1.876301
F    -0.281423    0.752532    3.802095
F     0.843843    1.991571    2.413772
C    -1.484117   -0.203466   -1.963504
O    -1.705095   -1.478124   -1.928833
O    -2.402015    0.624984   -1.572873
O    -0.329494    0.245255   -2.349427
Cs   -3.134181   -1.222068    0.749849
Cs    1.145885   -2.195049   -1.292185
Cs   -0.596031    2.936576   -1.054888
26
11-D Gsolv= -1062.899017
C    -6.422770   -0.530294    0.603056
C    -5.152609   -0.218310    1.069987
C    -4.278148    0.526144    0.275140
C    -4.693498    0.966552   -0.982884
C    -5.957905    0.630912   -1.450618
C    -6.828516   -0.116441   -0.662771
H    -7.093039   -1.107789    1.227709
H    -4.827589   -0.552242    2.047980
H    -4.034438    1.576461   -1.586977
H    -6.268808    0.972212   -2.430365
H    -7.816156   -0.367350   -1.028521
N    -3.012773    0.863567    0.802655
H    -2.993604    1.135072    1.777364
C    -1.794855    1.004069    0.191431
O    -0.875195    1.644877    0.725039
C    -1.544819    0.326703   -1.044551
F    -0.396556    0.481681   -1.665402
F    -0.732393   -1.786160    0.221759
F    -2.346965   -0.494341   -1.675537
C     3.051469   -0.158978    0.365956
O     2.964496    0.796303    1.238190
O     3.043633   -1.393350    0.753505
O     3.096261    0.123760   -0.900383
Cs    0.653485   -0.755534    2.595994
Cs    1.876056    2.852508   -0.624978
Cs    1.494143   -2.378189   -1.648697
26
12-D Gsolv= -1043.248922
C     1.164819    3.742327    2.593198
C     0.319021    3.830970    1.497674
C    -0.045469    2.679965    0.773099
C     0.468050    1.442814    1.197446
C     1.315274    1.368264    2.296578
C     1.676242    2.511227    3.005807
H     1.426210    4.645509    3.132850
H    -0.069675    4.794746    1.186476
H     0.195055    0.543227    0.662638
H     1.689886    0.398206    2.601261
H     2.338235    2.446734    3.860133
N    -0.864947    2.797008   -0.337258
H    -1.399309    3.657810   -0.374103
C    -1.498463    1.696371   -0.996525
O    -2.776766    1.568613   -0.975583
C    -0.763159    1.173079   -2.166244
F    -1.104007   -0.113686   -2.466847
F    -0.983140    1.853829   -3.376098
F     0.593246    1.196137   -2.029306
C     0.430442   -2.167007    1.572301
O    -0.419022   -2.179755    2.478763
O     0.281023   -2.094124    0.334675
O     1.779845   -2.236492    1.969939
Cs   -2.775571   -1.218706    0.392845
Cs    2.852289   -0.933371   -0.936438
H     1.778671   -2.261542    2.937052
26
13-D Gsolv= -1043.256095
C    -5.603902    0.142297   -1.131292
C    -4.484648   -0.678420   -1.188551
C    -3.789524   -0.992867   -0.019743
C    -4.232301   -0.493028    1.205681
C    -5.340044    0.344056    1.251072
C    -6.031422    0.664556    0.086257
H    -6.137368    0.380731   -2.043156
H    -4.138965   -1.074730   -2.135535
H    -3.715388   -0.764370    2.117110
H    -5.673862    0.731810    2.205590
H    -6.900219    1.309295    0.128027
N    -2.680570   -1.866478   -0.106752
H    -2.785541   -2.664251   -0.720834
C    -1.474130   -1.844399    0.530343
O    -0.721378   -2.819914    0.545562
C    -1.069574   -0.628807    1.219395
F     0.137322   -0.563450    1.739618
F     0.075370   -0.186711   -1.327361
F    -1.561564    0.571324    0.978385
C     3.184489    0.787801    1.324661
O     3.448570   -0.254767    1.951545
O     3.359443    1.066136    0.122408
O     2.573314    1.823134    2.062483
Cs    2.288692   -1.936973   -0.647526
Cs    0.649049    2.536222   -0.650621
H     2.446153    1.473865    2.955441
25
14-D Gsolv= -955.331647
C     5.183768   -1.433308   -0.734832
C     3.800058   -1.481224   -0.659693
C     3.054449   -0.319174   -0.394174
C     3.745164    0.888093   -0.207888
C     5.132767    0.920586   -0.282497
C     5.867304   -0.232836   -0.543273
H     5.733668   -2.343417   -0.944649
H     3.278468   -2.420760   -0.806945
H     3.191226    1.795839   -0.011566
H     5.643804    1.865475   -0.137551
H     6.947975   -0.198700   -0.597979
N     1.670910   -0.410229   -0.311631
H     1.275328   -1.227918   -0.760319
C     0.765470    0.674640   -0.222598
O    -0.250585    0.693598   -1.033375
C     0.506081    1.184455    1.150730
F    -0.085992    2.406957    1.130857
F    -0.384000    0.393371    1.890456
F     1.602800    1.276261    1.932153
C    -3.874434    2.218871   -0.969882
H    -4.937259    2.486206   -0.805263
O    -3.561057    0.998154   -0.923922
O    -3.058081    3.147901   -1.190195
Cs   -2.327786   -1.676284    0.141477
Li   -1.707533    1.727795   -1.250731
25
15-D Gsolv= -955.328401
C     5.385274    0.535712   -1.440356
C     4.015604    0.764053   -1.449996
C     3.276790    0.621773   -0.273961
C     3.920523    0.263949    0.911601
C     5.287642    0.017753    0.906370
C     6.026411    0.152575   -0.265471
H     5.950653    0.649761   -2.356905
H     3.510174    1.048944   -2.364785
H     3.357974    0.193181    1.833302
H     5.779375   -0.263372    1.829444
H     7.093261   -0.031444   -0.261297
N     1.894404    0.911200   -0.311698
H     1.623940    1.709428   -0.873137
C     0.864397    0.381005    0.404834
O    -0.201512    1.026029    0.570045
C     0.917916   -0.962093    0.865202
F     0.034121   -1.400783    1.731236
F    -0.201983   -1.890048   -0.915953
F     1.935576   -1.774917    0.728460
Cs   -2.874616   -1.113026   -0.290500
C    -3.410629    3.237040    0.092913
H    -4.423609    3.672516   -0.013945
O    -2.506653    3.953416    0.592871
O    -3.234550    2.050107   -0.295131
Li   -1.373327    2.381246    0.341300
25
16-D Gsolv= -1110.098330
C     5.401488   -1.241208   -0.848892
C     4.025846   -1.369071   -0.730997
C     3.226124   -0.259775   -0.402279
C     3.856395    0.978015   -0.198767
C     5.236665    1.090823   -0.317881
C     6.024483   -0.010822   -0.640126
H     5.993196   -2.111997   -1.106590
H     3.552071   -2.331303   -0.892796
H     3.260162    1.846098    0.047210
H     5.699683    2.057896   -0.158141
H     7.099153    0.085579   -0.728534
N     1.854528   -0.429308   -0.272870
H     1.490168   -1.258509   -0.727160
C     0.893476    0.610761   -0.154251
O    -0.126079    0.611957   -0.955701
C     0.631479    1.069429    1.233975
F    -0.022989    2.271002    1.251399
F    -0.218279    0.229089    1.969202
F     1.727179    1.199990    2.008650
C    -4.410459    1.672021   -0.781150
H    -5.512540    1.525763   -0.769593
O    -3.712180    0.761454   -0.261884
Cs   -2.087527   -1.831860    0.108246
O    -3.978947    2.725087   -1.307658
Na   -1.808922    2.055833   -0.866087
25
17-D Gsolv= -1110.117572
C    -3.162057   -2.416541    0.782947
C    -2.053900   -1.581575    0.728283
C    -2.224573   -0.202480    0.585308
C    -3.512788    0.332177    0.522785
C    -4.614507   -0.513092    0.560088
C    -4.446750   -1.888758    0.688346
H    -3.018700   -3.484227    0.894048
H    -1.055486   -1.992410    0.800122
H    -3.652540    1.403676    0.459364
H    -5.609768   -0.089704    0.505834
H    -5.309190   -2.542149    0.725202
N    -1.072222    0.615093    0.574820
H    -0.299619    0.328358    1.195551
C    -0.821611    1.762509   -0.099632
O     0.115190    2.519767    0.195074
C    -1.665887    2.115738   -1.234474
F    -1.391038    3.203709   -1.920108
F     3.239402    1.034673   -0.753919
F    -2.292484    1.219439   -1.973405
Cs    1.805411   -1.467511   -1.025920
C     1.743469    0.131766    3.013109
H     1.646932   -0.524457    3.904522
O     1.182218   -0.276776    1.954487
O     2.392393    1.188752    3.145600
Na    2.230605    1.845050    0.918385
25
18-D Gsolv= -1547.730746
C     5.623455   -1.152111   -0.610072
C     4.256030   -1.358977   -0.510691
C     3.379880   -0.282474   -0.281040
C     3.927487    1.004546   -0.155678
C     5.300463    1.196725   -0.255808
C     6.163433    0.127619   -0.480733
H     6.274499   -1.999595   -0.791110
H     3.847678   -2.358895   -0.610538
H     3.272265    1.847936    0.014839
H     5.698036    2.200496   -0.157930
H     7.231842    0.285981   -0.554499
N     2.019169   -0.527813   -0.167612
H     1.720238   -1.411037   -0.564259
C     0.993217    0.459716   -0.165715
O     0.013130    0.351508   -1.003117
C     0.661710    1.019738    1.167310
F     0.015003    2.224013    1.068152
F    -0.233425    0.241767    1.920854
F     1.717440    1.204817    1.986675
Cs   -1.914439   -1.991337    0.054511
C    -4.506863    1.243508   -0.028029
H    -5.444629    0.905457    0.474497
O    -4.283362    2.474128   -0.032081
O    -3.789725    0.337029   -0.529428
K    -1.854965    2.203234   -1.261958
25
19-D Gsolv= -1547.747400
C    -3.411327   -1.306692    1.204903
C    -2.192088   -0.659718    1.352339
C    -1.973813    0.581673    0.741337
C    -3.008383    1.173082    0.009805
C    -4.219191    0.509635   -0.143303
C    -4.428890   -0.733135    0.447174
H    -3.563025   -2.267211    1.681984
H    -1.402209   -1.112341    1.937709
H    -2.874639    2.154830   -0.425378
H    -5.009186    0.978568   -0.717030
H    -5.377124   -1.241884    0.328914
N    -0.730159    1.207354    0.935874
H    -0.210060    0.953246    1.794576
C    -0.076909    2.127800    0.169611
O     0.790002    2.878128    0.640024
C    -0.349588    2.180442   -1.248815
F     0.263383    3.054599   -2.010972
F     2.155382    0.540647   -1.421073
F    -0.857655    1.183425   -1.945597
Cs    0.658401   -1.858445   -1.095718
C     1.258356   -0.898988    2.880640
H     1.160236   -1.640344    3.706589
O     1.844291   -1.288480    1.843079
O     0.771441    0.240147    3.097482
K     2.910011    1.076166    0.877788
19
1-S Gsolv= -738.219730
C    3.072427    0.578219    0.844252
C    3.414941   -0.570169    0.135091
C    2.527047   -1.100522   -0.794849
C    1.299099   -0.487630   -1.020852
C    0.954324    0.646348   -0.292512
C    1.840932    1.186304    0.635885
H    3.761391    0.997924    1.566468
H    4.372933   -1.046017    0.303251
H    2.792861   -1.986067   -1.358364
H    0.615624   -0.879980   -1.761161
H    1.558605    2.072294    1.190712
N   -0.291070    1.312219   -0.518899
H   -0.232546    2.270464   -0.845268
C   -1.554144    0.882337   -0.341715
C   -1.750246   -0.534150    0.285318
O   -2.546098    1.525193   -0.626437
F   -1.565685   -1.503884   -0.633486
F   -0.913610   -0.775338    1.311200
F   -2.997247   -0.656346    0.749445
38
20-S Gsolv= -1307.341925
C   -2.184663    0.620918    1.678703
O   -3.319413    0.316888    1.405751
O   -1.642923    1.547693    2.311519
Li    0.090844    1.246439    1.694693
C   -0.817552   -2.589472   -1.639512
C   -0.587484   -1.452881   -0.853288
C   -1.307681   -1.327120    0.346631
C   -2.211029   -2.311423    0.738437
C   -2.418922   -3.426936   -0.061066
C   -1.721914   -3.570413   -1.256171
H   -0.273997   -2.699624   -2.570446
H   -2.740228   -2.193284    1.672665
H   -3.123485   -4.186210    0.255379
H   -1.880202   -4.437922   -1.884122
P    0.677907   -0.290532   -1.501012
C    2.106009   -0.494926   -0.357153
C    3.312951    0.104110   -0.741414
C    2.074962   -1.233031    0.830335
C    4.445284    0.001210    0.057242
H    3.366664    0.658564   -1.671456
C    3.213212   -1.344814    1.623956
H    1.169467   -1.735526    1.142011
C    4.397875   -0.722935    1.245059
H    5.366461    0.479145   -0.252943
H    3.170610   -1.921471    2.539976
H    5.281279   -0.809751    1.865496
C    0.015511    1.371241   -1.044532
C   -1.287354    1.693329   -1.448431
C    0.776679    2.359369   -0.405567
C   -1.818188    2.950901   -1.197968
H   -1.897620    0.949486   -1.947011
C    0.240156    3.625021   -0.160701
H    1.799514    2.160247   -0.108043
C   -1.057800    3.923883   -0.553072
H   -2.833307    3.171707   -1.504600
H    0.846028    4.371154    0.338574
H   -1.476101    4.903210   -0.358236
O   -1.067230   -0.257989    1.170847
38
21-S Gsolv= -1462.112184
C    0.937916   -0.003552    2.327000
O    2.136140    0.126777    1.996074
O    0.311562    0.410169    3.286855
Na    3.070572    0.351440    0.063194
C    0.905123   -2.335265   -1.807360
C    0.358736   -1.425306   -0.891655
C    0.681351   -1.576359    0.470593
C    1.536826   -2.602661    0.877753
C    2.076104   -3.480418   -0.052309
C    1.759158   -3.351979   -1.401742
H    0.658779   -2.231006   -2.857262
H    1.770018   -2.698830    1.930156
H    2.739157   -4.269793    0.280065
H    2.172272   -4.037839   -2.130334
P   -0.662051   -0.067534   -1.599009
C    0.256803    1.411990   -0.983946
C   -0.052450    2.139144    0.167344
C    1.368795    1.802718   -1.746223
C    0.737591    3.215391    0.558277
H   -0.895451    1.851442    0.778873
C    2.170097    2.871015   -1.345449
H    1.607719    1.272658   -2.662440
C    1.853937    3.580408   -0.187850
H    0.488848    3.758706    1.461548
H    3.026082    3.156129   -1.945061
H    2.471120    4.413234    0.124718
C   -2.228424   -0.079572   -0.647708
C   -3.066097    1.040376   -0.720940
C   -2.691304   -1.217176    0.018645
C   -4.317736    1.032943   -0.117079
H   -2.737672    1.929468   -1.246779
C   -3.949310   -1.228145    0.612077
H   -2.068445   -2.099480    0.085798
C   -4.764917   -0.102656    0.552636
H   -4.945286    1.914249   -0.173226
H   -4.288251   -2.117855    1.129207
H   -5.741293   -0.110535    1.021312
O    0.110259   -0.753040    1.392200
38
22-S Gsolv= -1899.757948
C    1.926312   -2.305830   -1.600842
C    1.246092   -1.301939   -0.898232
C    1.724154   -0.937586    0.375679
C    2.841953   -1.580368    0.909444
C    3.496110   -2.571386    0.191875
C    3.041937   -2.939196   -1.071150
H    1.567588   -2.590809   -2.582947
H    3.186200   -1.292576    1.892334
H    4.360869   -3.060187    0.624320
H    3.549055   -3.711243   -1.635820
P   -0.236665   -0.623396   -1.736343
C   -0.151541    1.193004   -1.399216
C   -1.290270    1.987202   -1.216949
C    1.094636    1.829081   -1.441915
C   -1.181233    3.364504   -1.035802
H   -2.278603    1.546853   -1.218434
C    1.201739    3.202623   -1.265725
H    1.995636    1.246770   -1.585175
C    0.065909    3.978120   -1.052798
H   -2.078000    3.953312   -0.884491
H    2.180826    3.665780   -1.281293
H    0.152341    5.047587   -0.906817
C   -1.638977   -1.210421   -0.688493
C   -2.945834   -0.920794   -1.107654
C   -1.473009   -1.987716    0.465629
C   -4.044367   -1.328398   -0.358493
H   -3.110926   -0.374399   -2.028449
C   -2.574732   -2.413277    1.204198
H   -0.483022   -2.266288    0.799022
C   -3.863069   -2.069173    0.805695
H   -5.043128   -1.075663   -0.692558
H   -2.420576   -3.009109    2.095568
H   -4.718355   -2.390023    1.387062
O    1.043246   -0.013138    1.107655
C    1.755404    1.145433    1.743603
O    2.943663    1.258502    1.506834
O    0.943865    1.798351    2.412968
K   -1.481232    0.974101    1.920528
20
2-D Gsolv= -758.437963
C     5.284438   -1.143494    0.411528
C     3.954869   -1.306791    0.768815
C     2.946176   -0.521931    0.177367
C     3.328134    0.430415   -0.783655
C     4.665018    0.582315   -1.132063
C     5.657761   -0.195636   -0.541956
H     6.037958   -1.764895    0.881889
H     3.678278   -2.046419    1.512569
H     2.570773    1.042972   -1.253835
H     4.931413    1.322108   -1.878538
H     6.697196   -0.067821   -0.816413
N     1.630812   -0.693039    0.571626
H     1.447445   -1.564772    1.054840
C     0.478373   -0.180193   -0.104706
O    -0.452386   -0.993070   -0.463853
C     0.053130    1.168096    0.338955
F    -0.725101    1.799225   -0.590012
F    -0.770359    1.175087    1.487694
F     1.061988    2.013960    0.650619
Cs   -3.408469   -0.400299   -0.155118
25
3-D Gsolv= -967.965762
C    -6.024355    0.831136   -1.118253
C    -4.689878    1.172221   -0.960062
C    -3.773912    0.260458   -0.402779
C    -4.249404   -1.003094   -0.014217
C    -5.590201   -1.330776   -0.178042
C    -6.492626   -0.423354   -0.726480
H    -6.706347    1.552719   -1.553214
H    -4.337863    2.151368   -1.266967
H    -3.562365   -1.721931    0.411127
H    -5.931119   -2.313290    0.128235
H    -7.536053   -0.685543   -0.847166
N    -2.451691    0.641440   -0.238408
H    -2.172552    1.433253   -0.805708
C    -1.363247   -0.228046    0.074790
O    -0.320593   -0.221508   -0.685757
C    -1.128543   -0.434192    1.525116
F    -0.410438   -1.566060    1.777839
F    -0.362469    0.574905    2.141424
F    -2.251082   -0.501648    2.276726
Cs    2.002385   -2.193954   -0.496898
C     4.296468    0.417638   -0.010458
H     5.401793    0.541197    0.116352
O     3.860929    0.486898   -1.184908
O     3.635115    0.225612    1.038365
Cs    1.377848    2.348270   -0.098684
25
4-D Gsolv= -967.968212
C     6.282757   -0.541557   -0.805654
C     4.955459   -0.751925   -1.155413
C     3.956215    0.080095   -0.644837
C     4.302567    1.132235    0.205301
C     5.630635    1.321587    0.566731
C     6.626685    0.489049    0.064912
H     7.048942   -1.192758   -1.208011
H     4.683092   -1.562882   -1.820049
H     3.538651    1.805224    0.571855
H     5.887951    2.137118    1.231365
H     7.661093    0.646595    0.342976
N     2.625204   -0.137493   -1.059670
H     2.496317   -0.378081   -2.034157
C     1.440431    0.070986   -0.403998
O     0.375433    0.228085   -1.029059
C     1.400591    0.000980    1.022481
F     0.300298    0.318144    1.669640
F     0.829105   -2.427975    1.050123
F     2.404327   -0.242363    1.828226
Cs   -1.724498   -2.257327   -0.150226
C    -4.421342    0.005489    0.031053
H    -5.528867   -0.135242    0.115302
O    -3.784012    0.047536    1.111278
O    -3.960738    0.101908   -1.131425
Cs   -1.876532    2.383697   -0.133470
18
5-D Gsolv= -638.269535
C    3.072741    0.559104    0.629971
C    3.298452   -0.621492   -0.072494
C    2.266573   -1.184637   -0.817145
C    1.017923   -0.577128   -0.865293
C    0.787145    0.590806   -0.137304
C    1.821871    1.161920    0.605388
H    3.870253    1.009900    1.207457
H    4.272272   -1.093813   -0.046546
H    2.436221   -2.093555   -1.380960
H    0.230302   -1.000732   -1.474892
H    1.637655    2.072976    1.161735
N   -0.461971    1.255705   -0.170872
H   -0.428613    2.265289   -0.243166
C   -1.731336    0.758009   -0.214389
C   -1.926836   -0.651650    0.142658
O   -2.704112    1.437231   -0.528445
F   -1.154587   -1.279425    1.014445
F   -3.155479   -1.126957    0.160187
31
6-D Gsolv= -870.724737
C   -4.955468    2.558176    0.874625
H   -5.415046    2.032913    1.706417
H   -4.918846    3.639895    0.938965
C   -4.466242    1.905622   -0.174580
H   -4.012086    2.473287   -0.984519
C   -4.470399    0.417372   -0.345244
H   -5.004649    0.154435   -1.265354
H   -4.991599   -0.062249    0.487515
C   -3.060426   -0.151310   -0.448681
H   -2.514735    0.061396    0.480796
H   -2.520668    0.343951   -1.267072
O   -3.149558   -1.553707   -0.678014
H   -2.243891   -1.885297   -0.804772
C    4.015496    1.905665   -0.714031
C    4.731143    1.380496    0.358464
C    4.320283    0.184517    0.939204
C    3.204682   -0.487592    0.455556
C    2.474769    0.056661   -0.601411
C    2.887137    1.252047   -1.191377
H    4.330527    2.832385   -1.177208
H    5.607064    1.894818    0.733055
H    4.880065   -0.241000    1.762708
H    2.909855   -1.435332    0.887551
H    2.318591    1.663141   -2.016650
N    1.341990   -0.602004   -1.139510
H    1.268034   -0.615418   -2.149745
C    0.362560   -1.311846   -0.521390
C    0.188528   -1.148795    0.914141
O   -0.390025   -2.077143   -1.136319
F    0.513504   -0.054837    1.572768
F   -0.753756   -1.829850    1.525886
31
7a-D Gsolv= -870.748878
C   -3.830089    2.018899   -0.301073
C   -4.581445    0.960737   -0.804240
C   -4.159313   -0.347756   -0.588434
C   -2.995739   -0.602400    0.127537
C   -2.233653    0.460580    0.606638
C   -2.655346    1.772484    0.399275
H   -4.153343    3.040229   -0.459553
H   -5.493324    1.154542   -1.355005
H   -4.744764   -1.177288   -0.965134
H   -2.678238   -1.618713    0.316207
H   -2.058622    2.590943    0.782852
N   -1.052513    0.241563    1.370339
H   -1.022477    0.710783    2.268773
C    0.013141   -0.567547    1.165925
O    0.837465   -0.792644    2.037845
C    0.236017   -1.217812   -0.226848
F   -0.399213   -2.447125   -0.212834
F   -0.372533   -0.492733   -1.223370
C    1.695281   -1.413442   -0.575693
H    1.692443   -1.988131   -1.513653
H    2.141005   -2.045129    0.192218
C    2.437748   -0.131981   -0.719356
H    1.977133    0.667552   -1.288593
C    3.870871   -0.032046   -0.345169
H    4.492379   -0.618532   -1.042126
H    4.035790   -0.481778    0.641616
C    4.382881    1.397192   -0.338400
H    3.820652    1.990645    0.393023
H    4.232293    1.851414   -1.325773
O    5.774289    1.371261   -0.003947
H    6.096214    2.280857    0.016462
31
7b-D Gsolv= -870.739958
C   -3.851146    1.615359   -0.661763
C   -4.392853    0.399000   -1.067183
C   -3.805226   -0.791181   -0.648424
C   -2.684162   -0.770701    0.172399
C   -2.130131    0.449246    0.553047
C   -2.718633    1.643643    0.143311
H   -4.304962    2.546128   -0.978617
H   -5.271233    0.378774   -1.700003
H   -4.227954   -1.741827   -0.948952
H   -2.238266   -1.693789    0.517233
H   -2.282909    2.585850    0.452197
N   -0.998797    0.510740    1.415394
H   -1.121252    1.066424    2.254813
C    0.177401   -0.157561    1.397706
O    0.933061   -0.174268    2.356787
C    0.628116   -0.900641    0.109674
F    0.238061   -2.218183    0.259459
F   -0.027464   -0.436918   -1.002254
C    2.144017   -0.835963   -0.130267
H    2.583422   -1.188510    0.806520
C    2.576900    0.617532   -0.380288
H    2.137266    1.280413    0.367960
H    2.215249    0.941373   -1.359282
C    2.530914   -1.749059   -1.241708
H    2.611036   -1.373947   -2.253634
H    2.640096   -2.811051   -1.071775
C    4.084953    0.770503   -0.327894
H    4.559941    0.120171   -1.072205
H    4.454400    0.472531    0.661494
O    4.395260    2.142955   -0.589423
H    5.353908    2.247628   -0.548922
38
8-S Gsolv= -1320.000385
C    0.873176    1.033536   -2.104353
O   -0.160774    1.665416   -2.337724
O    2.044726    1.173374   -2.426367
Cs   -2.706552    0.473946   -1.128429
C    2.795429   -2.595561    0.318455
C    1.913652   -1.512403    0.206306
C    1.488348   -1.123923   -1.077201
C    1.957751   -1.809791   -2.199792
C    2.834079   -2.876396   -2.063480
C    3.257422   -3.277964   -0.798966
H    3.124182   -2.901708    1.304809
H    1.621814   -1.492371   -3.178225
H    3.184447   -3.397393   -2.946603
H    3.939533   -4.111159   -0.685448
P    1.408359   -0.708675    1.776575
C   -0.402223   -1.000216    1.863489
C   -1.198532   -0.232280    2.724717
C   -0.986713   -2.104347    1.230350
C   -2.540472   -0.540013    2.919867
H   -0.770286    0.614038    3.248057
C   -2.324942   -2.423826    1.442688
H   -0.397540   -2.720944    0.563570
C   -3.110348   -1.639354    2.282154
H   -3.140045    0.076773    3.578657
H   -2.755147   -3.282151    0.940520
H   -4.154018   -1.882041    2.439626
C    1.635263    1.087974    1.438705
C    2.948965    1.558097    1.557899
C    0.630870    1.997386    1.104756
C    3.253778    2.894123    1.324783
H    3.743296    0.871541    1.830217
C    0.931036    3.337641    0.889490
H   -0.390111    1.663916    0.998707
C    2.242590    3.790879    0.992837
H    4.278412    3.235156    1.411125
H    0.137768    4.026848    0.625657
H    2.474407    4.834486    0.818357
O    0.571484   -0.132947   -1.217193
20
9-D Gsolv= -758.443946
C     4.934990   -1.315826    0.629139
C     3.619779   -1.547268    0.249023
C     2.877853   -0.533991   -0.363666
C     3.473031    0.706386   -0.603612
C     4.782654    0.935346   -0.199868
C     5.520691   -0.070742    0.416563
H     5.499810   -2.109666    1.102231
H     3.156603   -2.510369    0.427203
H     2.919413    1.483287   -1.114761
H     5.232777    1.902793   -0.385821
H     6.543747    0.110837    0.720735
N     1.559998   -0.825291   -0.773305
H     1.409422   -1.747579   -1.161004
C     0.457635   -0.016308   -0.893000
O    -0.483404   -0.308787   -1.644380
C     0.359368    1.149436   -0.066427
F    -0.630546    1.998759   -0.218855
F    -1.084528   -0.137820    1.704784
F     1.165715    1.484338    0.912043
Cs   -3.327751   -0.269667    0.043435
3
CO2 Gsolv= -188.681326
C    0.000000    0.000000    0.000000
O    0.000000    0.000000    1.159634
O    0.000000    0.000000   -1.159634
4
COOCs Gsolv= -208.892541
C     2.642463    0.000003    0.000470
O     2.174959    1.141367    0.000415
O     2.174968   -1.141365    0.000412
Cs   -0.920985   -0.000000   -0.000172
4
COOK Gsolv= -788.642296
C   -1.563391    0.000028    0.000073
O   -1.080642   -1.138107    0.000047
O   -1.080550    1.138124    0.000049
K    1.403678   -0.000016   -0.000063
4
COOLi Gsolv= -196.224818
C    -0.000039   -0.594364   -0.000049
O     1.124632   -0.068690    0.000017
O    -1.124655   -0.068599    0.000017
Li    0.000141    1.554832    0.000009
4
COONa Gsolv= -351.000816
C    -1.089643   -0.000091   -0.000022
O    -0.595466   -1.133563   -0.000005
O    -0.595742    1.133496   -0.000005
Na    1.460684    0.000099    0.000020
6
Cs2CO3 Gsolv= -304.444833
C    0.001017    1.331808    0.015993
O    0.000319    0.020182    0.068644
O   -1.121765    1.959582   -0.062989
O    1.124320    1.962492    0.042948
Cs   -2.912177   -0.359089   -0.001435
Cs    2.911648   -0.359619   -0.007379
5
CsCO3 Gsolv= -284.167817
C    -2.377292   -0.000086   -0.070530
O    -1.811150    1.103566   -0.332014
O    -3.526305   -0.001775    0.468899
O    -1.808119   -1.101811   -0.333292
Cs    1.298697    0.000012    0.036262
2
CsF Gsolv= -120.179963
Cs    0.000000    0.000000    0.386732
F    0.000000    0.000000   -2.363364
6
CsHCO3 Gsolv= -284.808001
H    2.458723    1.775778    0.001076
C    2.373708   -0.153587   -0.005666
O    1.743751    1.126312   -0.031894
O    3.611458   -0.143801    0.044934
O    1.559752   -1.095564   -0.037849
Cs   -1.309467    0.000912    0.004207
18
CyS-D Gsolv= -633.438922
C    1.522302    1.260928    0.211144
C    2.227463    0.000001   -0.290921
C    1.522307   -1.260918    0.211168
C    0.039112   -1.271580   -0.175450
C   -0.669000   -0.000015    0.313479
C    0.039093    1.271576   -0.175425
H    2.008666   -2.155842   -0.186341
H    2.229610   -0.000010   -1.387149
H    3.273184    0.000010    0.028452
H    1.607366    1.311422    1.302722
H    2.008636    2.155840   -0.186425
H   -0.052454   -1.327171   -1.265277
H   -0.457212   -2.152403    0.236390
H   -0.657831   -0.000020    1.415182
H   -0.052510    1.327214   -1.265245
H   -0.457225    2.152377    0.236473
H    1.607334   -1.311366    1.302752
S   -2.446577   -0.000001   -0.049719
19
CySH-S Gsolv= -634.073914
C    1.562404    1.269644    0.188827
C    2.264021    0.002960   -0.306131
C    1.567164   -1.255295    0.216236
C    0.076991   -1.265957   -0.143401
C   -0.610433    0.004213    0.364297
C    0.072887    1.261110   -0.174620
H    2.045693   -2.151974   -0.186414
H    2.253517   -0.008764   -1.402187
H    3.313461    0.007261    0.000951
H    1.668040    1.339948    1.277361
H    2.037242    2.159666   -0.232804
H   -0.032143   -1.322976   -1.232246
H   -0.405470   -2.151996    0.277267
H   -0.567187    0.012521    1.455921
H   -0.039564    1.286820   -1.263523
H   -0.419773    2.152539    0.222033
H    1.673463   -1.301240    1.305840
S   -2.398206   -0.077006   -0.095052
H   -2.754182    1.110233    0.427390
13
enol-S Gsolv= -232.462412
C    2.431544   -0.159319   -0.320128
H    2.416979   -1.124454   -0.817320
H    3.362803    0.394869   -0.353456
C    1.359730    0.317903    0.303598
H    1.418632    1.291207    0.786672
C    0.036176   -0.378003    0.399395
H   -0.223839   -0.525697    1.453858
H    0.087000   -1.363885   -0.069905
C   -1.081656    0.429375   -0.245445
H   -0.884438    0.546064   -1.318172
H   -1.123744    1.431689    0.199166
O   -2.313365   -0.268188   -0.031709
H   -3.021243    0.235975   -0.451689
5
HCOOCs-S Gsolv= -209.526004
C    2.568564    0.000075    0.000376
H    3.692047    0.000235    0.000220
O    2.022014    1.127860    0.000449
O    2.022332   -1.127851    0.000446
Cs   -0.935604   -0.000014   -0.000175
5
HCOOK Gsolv= -789.280664
C    1.533842    0.000322   -0.000116
H    2.650394    0.001092   -0.000978
O    0.974870    1.125409    0.000157
O    0.976272   -1.125286    0.000157
K   -1.445399   -0.000211   -0.000044
5
HCOOLi Gsolv= -196.871721
C   -0.000120   -0.574793   -0.000083
H   -0.000044   -1.682406    0.000236
O    1.110915    0.020254    0.000012
O   -1.110832    0.020329    0.000012
Li    0.000033    1.602168    0.000022
5
HCOONa Gsolv= -351.642933
C   -1.064813    0.000277    0.000028
H   -2.176538    0.000727    0.000413
O   -0.493893    1.120892   -0.000085
O   -0.494846   -1.120791   -0.000086
Na    1.497758   -0.000291    0.000072
35
POCs-S Gsolv= -1131.329570
C    3.785189    0.227906    0.670427
C    2.435878    0.073946    0.321618
C    2.074743   -0.363482   -1.010915
C    3.175515   -0.616317   -1.895195
C    4.491751   -0.444813   -1.515709
C    4.819911   -0.016068   -0.223125
H    4.026275    0.548927    1.679221
H    2.931261   -0.948535   -2.898998
H    5.282810   -0.647364   -2.231197
H    5.852187    0.116205    0.075457
P    1.237737    0.415971    1.642651
C    0.084331   -1.030543    1.624026
C   -1.227929   -0.940022    2.104845
C    0.551606   -2.291234    1.231215
C   -2.053611   -2.060117    2.158853
H   -1.628095    0.010694    2.429568
C   -0.271381   -3.409969    1.286188
H    1.561441   -2.396571    0.856238
C   -1.582404   -3.301030    1.743779
H   -3.068821   -1.956774    2.523738
H    0.111523   -4.370224    0.960658
H   -2.224491   -4.172582    1.780738
C    0.182349    1.812489    1.053044
C   -0.712707    2.398529    1.958295
C    0.289108    2.373941   -0.224494
C   -1.517956    3.469010    1.581863
H   -0.777968    2.024725    2.973494
C   -0.505483    3.453681   -0.597340
H    0.980317    1.953876   -0.939912
C   -1.421110    3.998090    0.298776
H   -2.209952    3.897338    2.297156
H   -0.410674    3.867054   -1.594670
H   -2.042187    4.835533    0.004870
O    0.869044   -0.514866   -1.392622
Cs   -1.990706   -0.452489   -1.542038
35
POCs-T Gsolv= -1131.228841
C    -3.032188    2.086973    1.074897
C    -1.858588    1.350276    0.736507
C    -1.063716    1.876324   -0.424366
C    -1.577487    2.965797   -1.176688
C    -2.788467    3.603153   -0.851651
C    -3.478676    3.150276    0.304853
H    -3.615893    1.785426    1.937862
H    -0.953300    3.325383   -1.987948
H    -3.158572    4.441929   -1.424692
H    -4.390958    3.657046    0.604555
P    -1.641542   -0.268907    1.496424
C     0.164291   -0.458389    1.811615
C     0.803448   -1.698189    1.692139
C     0.888963    0.606563    2.363596
C     2.127525   -1.863945    2.094266
H     0.268658   -2.543543    1.276422
C     2.209838    0.443314    2.764126
H     0.415635    1.575782    2.470412
C     2.838396   -0.794640    2.631110
H     2.603782   -2.831118    1.982163
H     2.751957    1.284275    3.180989
H     3.868129   -0.921984    2.942293
C    -1.970698   -1.487890    0.155697
C    -3.085420   -2.330947    0.299567
C    -1.257386   -1.542459   -1.055822
C    -3.469758   -3.196190   -0.718505
H    -3.654201   -2.309342    1.222695
C    -1.640016   -2.408108   -2.070922
H    -0.406490   -0.891387   -1.198169
C    -2.749289   -3.241112   -1.911754
H    -4.328950   -3.842036   -0.578548
H    -1.072611   -2.434389   -2.994618
H    -3.048356   -3.912299   -2.707497
O     0.064220    1.369147   -0.698164
Cs    2.772107    0.260579   -1.234526
34
PO-D Gsolv= -1111.026779
C    1.453555    2.242696   -1.280189
C    0.730350    1.407635   -0.456410
C    0.621152    1.748451    0.966398
C    1.282036    2.958493    1.419359
C    1.992927    3.753175    0.559464
C    2.086155    3.401119   -0.795163
H    1.541961    2.008396   -2.334482
H    1.186211    3.199905    2.470713
H    2.481927    4.650460    0.917641
H    2.644826    4.026985   -1.479246
P    0.000114   -0.096336   -1.229952
C   -1.695112   -0.175029   -0.534245
C   -2.325559   -1.405778   -0.324973
C   -2.443187    0.995644   -0.367589
C   -3.659212   -1.462613    0.067449
H   -1.775182   -2.328628   -0.459604
C   -3.775167    0.937662    0.023799
H   -1.983471    1.962722   -0.533148
C   -4.389048   -0.292076    0.247178
H   -4.126558   -2.425772    0.234428
H   -4.333794    1.856256    0.158303
H   -5.426229   -0.336713    0.555770
C    0.921901   -1.455446   -0.392238
C    1.905347   -2.097273   -1.151230
C    0.710639   -1.869882    0.927152
C    2.671348   -3.122648   -0.603404
H    2.073260   -1.795439   -2.178656
C    1.468304   -2.900072    1.470132
H   -0.040676   -1.379183    1.528314
C    2.452624   -3.526819    0.708420
H    3.431065   -3.607485   -1.204335
H    1.293549   -3.212759    2.492716
H    3.042619   -4.328045    1.136633
O   -0.008192    1.041362    1.780097
35
POK-S Gsolv= -1711.084549
C    2.920144   -0.804301   -1.375578
C    1.821404   -0.412337   -0.597454
C    1.997504   -0.123098    0.806593
C    3.329227   -0.261050    1.307877
C    4.385674   -0.657467    0.511179
C    4.196847   -0.938515   -0.846849
H    2.762848   -1.007260   -2.430255
H    3.484225   -0.045786    2.359827
H    5.375478   -0.749808    0.946923
H    5.024802   -1.246838   -1.472602
P    0.242529   -0.267437   -1.487413
C   -0.447623    1.361187   -0.938740
C   -1.825568    1.610290   -0.872326
C    0.423846    2.426260   -0.672835
C   -2.313308    2.866583   -0.514242
H   -2.536968    0.824834   -1.090451
C   -0.062359    3.678252   -0.316378
H    1.493859    2.268040   -0.717660
C   -1.434048    3.905093   -0.225673
H   -3.383519    3.026840   -0.460287
H    0.634817    4.478409   -0.097885
H   -1.810851    4.879360    0.059661
C   -0.914650   -1.480866   -0.712121
C   -2.142572   -1.713808   -1.345995
C   -0.607758   -2.230564    0.430157
C   -3.058795   -2.621477   -0.824636
H   -2.386090   -1.185729   -2.260844
C   -1.520556   -3.146247    0.946201
H    0.341120   -2.092109    0.927559
C   -2.753343   -3.337222    0.328524
H   -4.005837   -2.776663   -1.327382
H   -1.265193   -3.711333    1.834864
H   -3.463120   -4.047643    0.734370
O    1.035195    0.230934    1.573165
K   -1.271024    0.780290    2.220727
35
POLi-S Gsolv= -1118.673146
C    2.342060   -1.424411   -1.348831
C    1.469437   -0.740039   -0.491805
C    1.818808   -0.566211    0.889375
C    3.062811   -1.113219    1.304336
C    3.897195   -1.790275    0.433587
C    3.545795   -1.957516   -0.908389
H    2.063824   -1.537643   -2.391510
H    3.338361   -0.986407    2.345399
H    4.835545   -2.192766    0.800219
H    4.198525   -2.484401   -1.592796
P   -0.056205   -0.099114   -1.258217
C   -0.212825    1.593944   -0.532857
C   -1.345309    2.066920    0.145057
C    0.849244    2.485443   -0.743220
C   -1.400183    3.380209    0.619015
H   -2.198910    1.418592    0.303292
C    0.793374    3.789226   -0.269655
H    1.734074    2.150637   -1.272179
C   -0.330492    4.244306    0.417741
H   -2.284715    3.718857    1.144676
H    1.632106    4.454383   -0.436066
H   -0.371606    5.261187    0.786927
C   -1.449049   -1.016103   -0.477666
C   -2.723513   -0.846232   -1.033733
C   -1.298586   -1.914795    0.582338
C   -3.821668   -1.530493   -0.525323
H   -2.859477   -0.171303   -1.871639
C   -2.395292   -2.611200    1.081823
H   -0.324972   -2.070600    1.025046
C   -3.660105   -2.417253    0.535406
H   -4.800336   -1.379487   -0.964697
H   -2.259669   -3.304763    1.903202
H   -4.512397   -2.958445    0.927816
O    1.058651    0.044275    1.738318
Li   -0.222239    1.140287    2.065277
35
PONa-S Gsolv= -1273.444511
C    2.587755   -1.215625   -1.391130
C    1.611341   -0.649152   -0.559500
C    1.900602   -0.414955    0.833218
C    3.207123   -0.785781    1.271358
C    4.141775   -1.349182    0.423907
C    3.844273   -1.576039   -0.923963
H    2.349447   -1.373069   -2.438213
H    3.444339   -0.613679    2.315701
H    5.119354   -1.616430    0.812041
H    4.576332   -2.014982   -1.589937
P    0.043377   -0.211465   -1.373052
C   -0.319835    1.484921   -0.730593
C   -1.600549    1.912535   -0.352827
C    0.721617    2.423084   -0.697804
C   -1.822413    3.221968    0.077755
H   -2.440434    1.229762   -0.389318
C    0.499159    3.725523   -0.270673
H    1.722305    2.124431   -0.985893
C   -0.772828    4.132373    0.127172
H   -2.820463    3.522212    0.373466
H    1.325880    4.425149   -0.239839
H   -0.942601    5.146473    0.466364
C   -1.269232   -1.234521   -0.578667
C   -2.535820   -1.243164   -1.177609
C   -1.057980   -2.048417    0.539845
C   -3.571538   -2.007363   -0.651448
H   -2.715254   -0.648284   -2.066152
C   -2.091910   -2.822020    1.059806
H   -0.086620   -2.076148    1.012242
C   -3.353123   -2.798469    0.472419
H   -4.545158   -1.992610   -1.126265
H   -1.908691   -3.444281    1.927752
H   -4.156275   -3.399851    0.880441
O    1.051591    0.088587    1.654098
Na   -0.790551    0.969118    2.143909
25
TS10-D Gsolv= -1110.095700
C     4.042896   -1.183128   -1.412363
C     2.726484   -0.762854   -1.528926
C     2.273771    0.372101   -0.834974
C     3.180870    1.070314   -0.026262
C     4.495996    0.633909    0.086826
C     4.940474   -0.493433   -0.597907
H     4.369311   -2.059296   -1.960206
H     2.033084   -1.307849   -2.160097
H     2.859075    1.957527    0.502033
H     5.181540    1.190249    0.715385
H     5.966151   -0.826616   -0.503574
N     0.935454    0.740885   -0.963652
H     0.499422    0.452909   -1.831156
C     0.293577    1.861809   -0.390483
O    -0.470442    2.594749   -1.114416
C     0.059746    1.836261    1.035932
F    -0.053477    3.027410    1.635112
F    -1.382688    1.245698    1.362188
F     0.828905    1.037028    1.780989
Cs   -0.658447   -1.978415    0.666654
C    -3.947757   -0.412257   -1.352649
H    -4.575122   -1.293977   -1.610205
O    -2.712747   -0.616406   -1.213932
O    -4.535177    0.688569   -1.228480
Na   -2.531921    1.713713   -0.681610
25
TS11-D Gsolv= -1547.728976
C    -3.708927   -0.532323    1.619291
C    -2.362950   -0.198760    1.619517
C    -1.870064    0.799560    0.757676
C    -2.775616    1.448246   -0.096600
C    -4.120970    1.099867   -0.088823
C    -4.603277    0.108478    0.761861
H    -4.062577   -1.303214    2.294181
H    -1.674778   -0.707425    2.285443
H    -2.421727    2.227959   -0.757840
H    -4.801068    1.617229   -0.755775
H    -5.652758   -0.157066    0.760784
N    -0.513089    1.080734    0.769644
H    -0.006409    0.802616    1.608776
C     0.170733    2.059425    0.003228
O     0.959503    2.886617    0.575600
C     0.384951    1.748087   -1.389039
F     0.705941    2.774175   -2.181933
F     1.683668    0.830129   -1.589431
F    -0.527960    0.983949   -2.009829
Cs    0.219036   -2.116243   -0.928776
C     1.679528   -1.133956    2.444931
H     1.355750   -1.984605    3.088373
O     1.408002    0.019525    2.858173
O     2.276506   -1.432235    1.379728
K     3.060043    1.202919    0.889564
37
TS12-D Gsolv= -1155.524075
C    -3.711402   -2.936230    0.257176
C    -5.050359   -2.622969    0.472663
C    -5.521281   -1.357762    0.129722
C    -4.666020   -0.413844   -0.423309
C    -3.316900   -0.719387   -0.612291
C    -2.844360   -1.991388   -0.278892
H    -3.335238   -3.919188    0.513849
H    -5.722847   -3.359382    0.894524
H    -6.564538   -1.107652    0.279645
H    -5.035065    0.562275   -0.710451
H    -1.801012   -2.225487   -0.446125
N    -2.434186    0.199014   -1.216852
H    -1.666453   -0.221604   -1.777653
C    -2.218051    1.515999   -0.966453
O    -1.668761    2.254801   -1.766151
C    -2.373288    2.058139    0.473543
F    -2.780889    3.368472    0.421196
F    -3.334106    1.407238    1.209631
C    -1.043176    1.967224    1.203520
H    -1.235774    2.296866    2.231432
H    -0.362873    2.692003    0.752427
C    -0.433665    0.583366    1.203449
H    -1.162771   -0.225444    1.253096
C     0.741141    0.394137    2.129390
H     0.465061    0.696844    3.147231
H     1.558902    1.055001    1.824541
C     1.231441   -1.043644    2.142573
H     1.263744   -1.441358    1.121768
H     0.543207   -1.669596    2.720201
O     2.543934   -1.067227    2.725673
H     2.783808   -1.987532    2.893383
H     0.150742    0.409165    0.030577
C     0.918083   -0.472125   -1.886691
O     1.054481    0.383671   -0.830276
O    -0.181056   -1.015223   -2.132193
O     1.997826   -0.599129   -2.506423
Cs    4.217291   -0.097339   -0.143261
36
TS13-D Gsolv= -1067.588391
C    -2.192318    2.735654    0.564548
C    -3.415254    2.632496   -0.091492
C    -3.949432    1.376084   -0.365564
C    -3.266499    0.226735    0.013502
C    -2.032923    0.335980    0.648572
C    -1.497238    1.589314    0.934386
H    -1.772929    3.709793    0.784121
H    -3.953172    3.526143   -0.382727
H    -4.905290    1.288990   -0.867104
H    -3.678772   -0.753667   -0.185266
H    -0.541768    1.648689    1.439381
N    -1.332189   -0.825840    1.094840
H    -1.135792   -0.850258    2.088834
C    -0.717536   -1.833962    0.438603
O    -0.198684   -2.770748    1.026620
C    -0.505296   -1.777367   -1.093753
F    -0.743598   -3.039706   -1.587567
F    -1.412951   -0.966810   -1.732585
C     0.901295   -1.352258   -1.461234
H     0.952953   -1.408916   -2.556067
H     1.586663   -2.105594   -1.065803
C     1.271555    0.027723   -0.972431
H     0.453286    0.744939   -1.026312
C     2.578381    0.561125   -1.501818
H     2.546615    0.610990   -2.599084
H     3.394836   -0.121941   -1.244749
C     2.898937    1.943227   -0.964524
H     2.965518    1.917010    0.130157
H     2.095978    2.641535   -1.232694
O     4.144049    2.368503   -1.530637
H     4.349595    3.244482   -1.181714
C     1.919134   -0.236677    1.685041
H     1.507732   -0.089475    0.410225
O     3.004007   -0.836014    1.852094
O     1.201157    0.248296    2.592913
Li    2.569241   -0.537310    3.725115
36
TS14-D Gsolv= -1222.362381
C    -2.336124    2.187545    1.740385
C    -3.657972    2.180364    1.305055
C    -4.172967    1.049152    0.677173
C    -3.373017   -0.070648    0.484494
C    -2.044794   -0.048885    0.900288
C    -1.525873    1.075689    1.537723
H    -1.930202    3.062595    2.232925
H    -4.286188    3.048837    1.459458
H    -5.203658    1.033185    0.345154
H    -3.768120   -0.958247    0.008393
H    -0.493085    1.063647    1.861764
N    -1.213386   -1.200362    0.761869
H    -0.791794   -1.527451    1.623665
C    -0.710188   -1.843533   -0.314867
O    -0.047102   -2.864046   -0.210216
C    -0.813516   -1.228549   -1.731418
F    -1.086163   -2.254803   -2.607558
F    -1.867956   -0.356721   -1.864074
C     0.469896   -0.539524   -2.147273
H     0.303691   -0.198312   -3.177679
H     1.253647   -1.300080   -2.182339
C     0.867984    0.606728   -1.249583
H     0.025958    1.201302   -0.897272
C     2.026097    1.432535   -1.747348
H     1.787917    1.869342   -2.727636
H     2.904149    0.794976   -1.895857
C     2.385894    2.555632   -0.793117
H     2.656232    2.145003    0.187319
H     1.519930    3.214781   -0.651223
O     3.485969    3.286014   -1.349324
H     3.717712    3.993898   -0.735733
C     2.052432   -0.519935    0.976822
H     1.389897    0.019643   -0.048863
O     3.167875   -0.996308    0.691541
O     1.488520   -0.471766    2.092097
Na    3.293225   -1.655223    2.898795
36
TS15-D Gsolv= -1660.001827
C    2.395899    0.017449   -2.859450
C    3.765648   -0.025983   -2.616762
C    4.239004   -0.562263   -1.422053
C    3.350199   -1.053424   -0.473410
C    1.980238   -0.984138   -0.710659
C    1.500135   -0.458393   -1.908212
H    2.020859    0.429622   -3.788219
H    4.461528    0.350237   -3.356362
H    5.304027   -0.608966   -1.231073
H    3.710132   -1.483398    0.451803
H    0.430513   -0.426025   -2.072364
N    1.044971   -1.523504    0.221522
H    0.395333   -2.196885   -0.168701
C    0.704432   -1.176421    1.483041
O   -0.098726   -1.821949    2.138805
C    1.193965    0.153558    2.105325
F    1.486198   -0.093502    3.427967
F    2.372895    0.602523    1.558481
C    0.145616    1.243401    2.016534
H    0.571192    2.106923    2.545706
H   -0.721599    0.909671    2.591974
C   -0.247141    1.601156    0.604222
H    0.586007    1.595468   -0.097423
C   -1.136244    2.811167    0.478584
H   -0.644968    3.695955    0.909046
H   -2.058342    2.659114    1.050018
C   -1.494926    3.113104   -0.963978
H   -2.014401    2.256121   -1.409530
H   -0.580627    3.288069   -1.545394
O   -2.333959    4.274763   -0.989380
H   -2.566558    4.457414   -1.907941
C   -2.053040   -0.338329   -0.223296
H   -1.111058    0.525497    0.131869
O   -3.134874   -0.193275    0.373980
O   -1.731846   -1.160518   -1.107269
K   -4.078744   -2.437523   -0.785289
50
TS16-D Gsolv= -1504.799781
C   -4.497978    1.113700   -1.861215
C   -5.484495    0.301036   -1.310423
C   -5.265957   -0.307984   -0.077995
C   -4.071982   -0.108139    0.603995
C   -3.076975    0.684304    0.035879
C   -3.293858    1.303369   -1.193805
H   -4.660790    1.596831   -2.816651
H   -6.420082    0.149423   -1.833955
H   -6.033556   -0.930643    0.364617
H   -3.910692   -0.562355    1.572006
H   -2.516571    1.923936   -1.621857
N   -1.855592    0.944621    0.714349
H   -1.585921    1.920367    0.759597
C   -0.963011    0.133537    1.322914
O   -0.046441    0.568798    2.003161
C   -1.080972   -1.409011    1.187215
F   -1.855854   -1.820796    2.260498
F   -1.771329   -1.779110    0.062193
C    0.244427   -2.141791    1.237815
H    0.001829   -3.164915    1.554570
H    0.852234   -1.692862    2.021143
C    0.989433   -2.222955   -0.063478
H    0.412143   -2.647716   -0.882492
C    2.409836   -2.689544    0.026891
H    2.414803   -3.683951    0.498867
H    2.982569   -2.036450    0.690398
C    3.109436   -2.797822   -1.314347
H    3.153316   -1.817581   -1.798822
H    2.548658   -3.472662   -1.973365
O    4.428229   -3.304238   -1.078164
H    4.893607   -3.334708   -1.923022
C    3.027643    0.868435    0.100583
H    3.573902    0.035896   -0.345135
H    2.406884    0.461878    0.903943
C    2.115619    1.516634   -0.944115
C    4.010605    1.893323    0.678320
H    4.622321    1.416457    1.449413
C    1.376627    2.724279   -0.360963
H    0.716171    2.377013    0.437140
H    0.750304    3.185550   -1.128618
C    3.287473    3.114670    1.249978
H    2.690752    2.807360    2.116158
H    4.013812    3.848478    1.610657
C    2.366174    3.749226    0.205756
H    1.817028    4.588818    0.641208
S    0.950528    0.309052   -1.717896
H    1.028554   -0.827585   -0.751464
H    4.696178    2.218293   -0.112780
H    2.972832    4.157712   -0.610905
H    2.738473    1.857312   -1.776981
24
TS17-D Gsolv= -918.217352
C    -3.770697   -1.200759   -0.346536
C    -3.490423   -1.412463    1.142687
C    -2.032109   -1.094529    1.478985
C    -1.653882    0.320965    1.028933
C    -1.920847    0.517591   -0.465684
C    -3.386605    0.212425   -0.801654
H    -1.854472   -1.200362    2.552839
H    -4.144751   -0.756763    1.728784
H    -3.731668   -2.439724    1.429990
H    -3.198018   -1.931938   -0.928714
H    -4.827012   -1.380680   -0.565015
H    -2.245921    1.052573    1.588931
H    -0.605643    0.527909    1.254819
H    -1.296869   -0.177676   -1.035261
H    -4.028283    0.943355   -0.297326
H    -3.555702    0.321891   -1.875533
H    -1.383161   -1.823151    0.979053
S    -1.482509    2.205884   -1.047215
H     0.038205    2.086870   -0.718736
C     1.830687    2.225067    0.547900
O     1.245719    1.764633   -0.556338
O     1.343020    3.094005    1.271423
O     2.945218    1.636054    0.723715
Cs    1.760455   -1.452432   -0.261392
23
TS18-D Gsolv= -830.286441
C    -2.433770   -0.407091   -0.069862
H    -1.570413    0.878235   -0.116956
O    -2.310639   -1.177678   -1.032070
O    -3.149625   -0.497970    0.936805
C     2.435777   -0.595365   -1.151858
C     2.477801   -1.454454    0.113396
C     2.251059   -0.601960    1.363310
C     0.941035    0.189049    1.273136
C     0.894941    1.046173    0.003828
C     1.127077    0.197582   -1.250248
H     2.240391   -1.230141    2.258541
H     1.695893   -2.220780    0.054093
H     3.433600   -1.981474    0.182524
H     3.280527    0.103226   -1.140416
H     2.554717   -1.219771   -2.041914
H     0.098343   -0.510587    1.260523
H     0.816096    0.823358    2.153441
H     1.687113    1.800105    0.066724
H     0.287878   -0.495025   -1.366489
H     1.137217    0.840153   -2.133606
H     3.086402    0.098507    1.478256
S    -0.643629    2.054529   -0.104606
Li   -3.643701   -2.198897    0.030296
23
TS19-D Gsolv= -985.063806
C    -2.092901    0.310952   -0.087560
H    -0.968769    1.356343   -0.114122
O    -2.110499   -0.440940   -1.066257
O    -2.799325    0.395453    0.920671
C     2.593681   -0.995615   -1.148379
C     2.407165   -1.861358    0.099203
C     2.373802   -1.000687    1.363523
C     1.294460    0.084345    1.275214
C     1.473546    0.949840    0.023107
C     1.516325    0.091128   -1.245010
H     2.198588   -1.622927    2.245817
H     1.464116   -2.414517    0.015823
H     3.206013   -2.605205    0.167919
H     3.581872   -0.522187   -1.112362
H     2.573532   -1.614915   -2.049762
H     0.308451   -0.391064    1.240464
H     1.312657    0.715132    2.166788
H     2.422231    1.490368    0.110337
H     0.536786   -0.375596   -1.385583
H     1.695881    0.727847   -2.114481
H     3.351731   -0.524826    1.501234
S     0.217921    2.295157   -0.082304
Na   -3.935246   -1.458974    0.011716
25
TS1-D Gsolv= -967.961670
C     6.064163   -0.395886   -0.941622
C     4.839919   -0.973172   -1.244209
C     3.676612   -0.578963   -0.564814
C     3.779117    0.410890    0.422030
C     5.013954    0.973827    0.723477
C     6.165732    0.579073    0.049637
H     6.947571   -0.714151   -1.482500
H     4.770114   -1.736768   -2.010835
H     2.893443    0.749403    0.942915
H     5.069998    1.738322    1.489600
H     7.123346    1.024012    0.288252
N     2.464630   -1.186525   -0.900094
H     2.405347   -1.507812   -1.857962
C     1.207415   -0.854944   -0.359816
O     0.258071   -0.460180   -1.099942
C     0.950688   -1.231586    0.991283
F     0.024156   -0.518496    1.648743
F     0.114442   -2.753534    1.057533
F     1.962146   -1.521268    1.803270
Cs   -2.591735   -1.744171   -0.299896
C    -3.953204    1.487332    0.037852
H    -4.974861    1.935801    0.130728
O    -3.393823    1.154803    1.110797
O    -3.499869    1.374541   -1.126054
Cs   -0.567819    2.415150   -0.019137
23
TS20-D Gsolv= -1422.705914
H   -0.380124    1.584238   -0.131295
C    2.820395   -1.254239   -1.131722
C    2.476995   -2.095149    0.099423
C    2.543636   -1.252369    1.374592
C    1.642491   -0.016051    1.277644
C    1.978685    0.826500    0.042229
C    1.921507   -0.016329   -1.236167
H    2.256663   -1.850595    2.244218
H    1.463825   -2.499324   -0.011984
H    3.153298   -2.951434    0.174948
H    3.867660   -0.935956   -1.068144
H    2.728242   -1.854156   -2.041785
H    0.597170   -0.336473    1.215026
H    1.734850    0.595252    2.178255
H    2.996018    1.215518    0.157594
H    0.885918   -0.326971   -1.403399
H    2.215933    0.594994   -2.092584
H    3.578700   -0.930993    1.539679
S    0.938377    2.344494   -0.070503
C   -1.656630    0.729769   -0.122687
O   -2.406823    1.042331    0.803487
O   -1.702247   -0.106246   -1.027173
K   -4.084321   -0.991446    0.017744
23
TS21-D Gsolv= -842.956361
C     0.039481    2.217830    0.306313
H    -1.484377    2.100968    0.027920
O     0.333561    1.846276    1.440313
O     0.645655    2.594647   -0.692082
Cs    2.444169   -0.302353   -0.039251
C    -2.277569   -2.049663    1.216563
C    -1.265690   -2.558870    0.188823
C    -1.613552   -2.067521   -1.217374
C    -1.753182   -0.541772   -1.269495
C    -2.756350   -0.026866   -0.231407
C    -2.400424   -0.522073    1.174344
H    -0.853687   -2.392439   -1.934324
H    -0.267383   -2.200255    0.463339
H    -1.221929   -3.651645    0.206998
H    -3.256685   -2.497043    1.008578
H    -1.992334   -2.369926    2.222956
H    -0.780551   -0.080437   -1.077487
H    -2.059965   -0.223246   -2.268475
H    -3.748081   -0.411129   -0.492329
H    -1.452825   -0.066628    1.476651
H    -3.158226   -0.183208    1.884848
H    -2.559026   -2.524884   -1.531412
S    -2.954015    1.805970   -0.301308
38
TS22-S Gsolv= -1307.340430
C   -2.457775    0.687862    1.682438
O   -3.457957    0.186687    1.321233
O   -1.881335    1.592490    2.227762
Li   -0.071274    1.146372    1.644022
C   -0.631438   -2.665582   -1.610946
C   -0.436868   -1.528721   -0.816033
C   -1.141670   -1.422804    0.410221
C   -2.014616   -2.459675    0.776673
C   -2.187869   -3.573319   -0.030348
C   -1.493559   -3.686172   -1.232693
H   -0.093955   -2.744796   -2.549231
H   -2.545950   -2.369421    1.714804
H   -2.865794   -4.359136    0.282022
H   -1.624221   -4.553663   -1.867074
P    0.740720   -0.292355   -1.475746
C    2.185977   -0.349812   -0.334997
C    3.334216    0.353240   -0.723278
C    2.225451   -1.087207    0.852544
C    4.475388    0.348778    0.069787
H    3.335826    0.910526   -1.653332
C    3.373165   -1.101218    1.640281
H    1.364836   -1.660823    1.168073
C    4.497788   -0.378705    1.256409
H    5.350050    0.905355   -0.244136
H    3.384924   -1.679416    2.556361
H    5.388886   -0.389563    1.871911
C   -0.060842    1.318807   -1.054972
C   -1.384118    1.519839   -1.473863
C    0.602079    2.380671   -0.425237
C   -2.026824    2.728792   -1.247762
H   -1.921815    0.717308   -1.964690
C   -0.046501    3.597619   -0.204479
H    1.633644    2.275463   -0.111194
C   -1.361751    3.775247   -0.611714
H   -3.054727    2.853820   -1.565876
H    0.485836    4.400837    0.290058
H   -1.867171    4.716129   -0.434565
O   -0.981800   -0.381960    1.223357
38
TS23-S Gsolv= -1462.102608
C   -1.455790   -0.623363    2.591157
O   -2.489844   -0.569820    2.016630
O   -0.688779   -0.943648    3.407640
Na   -2.799987   -0.052637   -0.192791
C   -0.783481    2.532849   -1.653069
C   -0.278121    1.526932   -0.820142
C   -0.680780    1.468836    0.563511
C   -1.651464    2.428046    0.981573
C   -2.138861    3.401219    0.122839
C   -1.702522    3.473011   -1.201612
H   -0.456523    2.565506   -2.686906
H   -1.982074    2.388758    2.013491
H   -2.866651    4.116346    0.490512
H   -2.080103    4.237234   -1.868629
P    0.790532    0.260645   -1.593225
C   -0.149354   -1.272364   -1.156719
C    0.092261   -2.081452   -0.042600
C   -1.229507   -1.593868   -1.992942
C   -0.731529   -3.167105    0.237724
H    0.907276   -1.845299    0.625140
C   -2.068035   -2.670036   -1.700900
H   -1.418397   -0.999519   -2.881305
C   -1.819507   -3.459550   -0.580676
H   -0.534434   -3.774039    1.113145
H   -2.901050   -2.895603   -2.355391
H   -2.465602   -4.297493   -0.350966
C    2.306347    0.170506   -0.566156
C    3.165763   -0.923440   -0.724879
C    2.708897    1.219894    0.263647
C    4.380315   -0.979056   -0.050837
H    2.882763   -1.743813   -1.374940
C    3.930640    1.171241    0.926926
H    2.061728    2.075880    0.403018
C    4.768756    0.070214    0.777731
H    5.025765   -1.840037   -0.177444
H    4.223672    1.993055    1.569578
H    5.716631    0.030668    1.300406
O   -0.215788    0.576293    1.369718
38
TS24-S Gsolv= -1899.755795
C    1.337233   -2.676285   -1.596069
C    0.861205   -1.565600   -0.886882
C    1.407643   -1.267784    0.396729
C    2.419472   -2.120418    0.888715
C    2.869299   -3.211991    0.165037
C    2.330973   -3.502348   -1.088587
H    0.914688   -2.892434   -2.571266
H    2.835311   -1.897372    1.862823
H    3.644935   -3.845262    0.581343
H    2.680012   -4.354392   -1.658154
P   -0.465370   -0.614882   -1.704598
C    0.013127    1.149609   -1.415325
C   -0.915680    2.176903   -1.209791
C    1.366513    1.498019   -1.508241
C   -0.501128    3.499028   -1.056757
H   -1.975693    1.964414   -1.166009
C    1.778468    2.815956   -1.360981
H    2.111205    0.728776   -1.667866
C    0.848024    3.824960   -1.126581
H   -1.241426    4.271576   -0.886178
H    2.834197    3.052791   -1.416320
H    1.171434    4.851087   -1.003570
C   -1.941966   -0.861271   -0.623373
C   -3.163296   -0.292342   -1.012351
C   -1.923372   -1.655827    0.530881
C   -4.306974   -0.451043   -0.237000
H   -3.226989    0.276875   -1.932001
C   -3.073235   -1.829658    1.297333
H   -1.008313   -2.141520    0.840745
C   -4.264776   -1.213409    0.926390
H   -5.234216    0.013149   -0.550042
H   -3.032491   -2.444499    2.188363
H   -5.155855   -1.340594    1.528429
O    0.981650   -0.251918    1.115094
C    2.271139    1.068916    1.696738
O    3.331907    0.734290    1.305403
O    1.571476    1.832154    2.288412
K   -1.046976    1.165891    1.950952
24
TS25-D Gsolv= -923.045305
C     5.080523   -1.982596   -0.278138
C     5.518406   -1.340948   -1.433106
C     5.109491   -0.036235   -1.694391
C     4.271879    0.627608   -0.806768
C     3.814913   -0.027915    0.334956
C     4.225708   -1.331960    0.603718
H     5.397009   -2.996132   -0.065268
H     6.179466   -1.851730   -2.121976
H     5.455191    0.474474   -2.584604
H     3.969660    1.650330   -0.992951
H     3.868692   -1.829378    1.496906
N     2.984558    0.633657    1.279313
H     3.309252    0.615591    2.239328
C     1.888926    1.407929    1.108189
C     1.029816    1.262546   -0.142538
O     1.461234    2.156569    1.974187
F     1.475864    0.475264   -1.139406
F     0.700471    2.463567   -0.669510
H    -0.116498    0.698147    0.293965
C    -0.986329   -1.008069    1.182822
O    -1.161141    0.204200    0.555857
O     0.149305   -1.422190    1.426975
O    -2.107879   -1.528730    1.417498
Cs   -4.272616   -0.151769   -0.494272
23
TS26-D Gsolv= -835.112050
C    -3.665109    1.538018   -0.124879
C    -4.165252    0.474281   -0.870590
C    -3.490468   -0.743156   -0.870298
C    -2.326493   -0.902384   -0.128539
C    -1.813894    0.173508    0.595429
C    -2.489640    1.393359    0.601834
H    -4.185546    2.487674   -0.114685
H    -5.077802    0.590791   -1.441546
H    -3.879200   -1.580517   -1.436507
H    -1.816631   -1.857018   -0.105745
H    -2.087324    2.221652    1.172269
N    -0.642228    0.043116    1.384188
H    -0.716932    0.371694    2.340160
C     0.491510   -0.673192    1.152993
C     1.005197   -0.841712   -0.249046
O     1.235417   -1.038645    2.056455
F     0.220451   -0.463730   -1.282023
F     1.462085   -2.090731   -0.498031
H     2.144478   -0.027715   -0.318289
C     3.251429    0.709008   -0.406853
O     3.125111    1.890386   -0.035520
O     4.272101    0.138330   -0.830363
Li    5.042337    1.931611   -0.496456
23
TS27-D Gsolv= -989.888895
C     3.787014   -1.863803    0.058955
C     4.384746   -1.002741   -0.857074
C     3.868326    0.277690   -1.034169
C     2.766499    0.700197   -0.300930
C     2.153492   -0.173959    0.596373
C     2.671114   -1.456289    0.779635
H     4.183685   -2.860480    0.208010
H     5.250303   -1.323941   -1.422745
H     4.334387    0.959984   -1.734335
H     2.383060    1.705562   -0.417603
H     2.193315   -2.127037    1.483398
N     1.044643    0.227481    1.382291
H     1.117775    0.033532    2.374247
C     0.011071    1.064686    1.079308
C    -0.551782    1.085242   -0.305980
O    -0.619429    1.662831    1.945951
F     0.145868    0.508507   -1.310457
F    -0.934971    2.318017   -0.710691
H    -1.774233    0.340998   -0.233681
C    -2.912558   -0.317371   -0.239924
O    -2.876234   -1.376850    0.404015
O    -3.831258    0.220763   -0.874830
Na   -5.122820   -1.608687   -0.200114
23
TS28-D Gsolv= -1427.529987
C    3.954339   -2.114056    0.130825
C    4.614959   -1.370584   -0.843225
C    4.222036   -0.057811   -1.087999
C    3.181200    0.512877   -0.365913
C    2.502809   -0.243213    0.590381
C    2.897963   -1.557902    0.841411
H    4.254839   -3.134639    0.333650
H    5.433467   -1.807782   -1.401083
H    4.738562    0.533964   -1.833709
H    2.896571    1.543056   -0.536427
H    2.371413   -2.137009    1.590392
N    1.454675    0.307008    1.366689
H    1.520652    0.146886    2.364801
C    0.520265    1.250991    1.040735
C   -0.074685    1.259750   -0.323238
O   -0.006394    1.962359    1.893150
F    0.540298    0.584764   -1.321221
F   -0.382146    2.496906   -0.775812
C   -2.543865    0.028603   -0.192751
H   -1.381272    0.599125   -0.200341
O   -2.588836   -0.961624    0.549824
O   -3.387236    0.572082   -0.917707
K   -5.222670   -1.287483   -0.102858
37
TS29-D Gsolv= -1272.322549
C   -2.197282    2.922639    0.450648
C   -2.927121    2.910210   -0.734514
C   -3.353188    1.698283   -1.270234
C   -3.053755    0.503034   -0.628124
C   -2.297852    0.519419    0.541701
C   -1.877976    1.730429    1.088328
H   -1.865019    3.861131    0.876326
H   -3.168860    3.839921   -1.234059
H   -3.933614    1.681299   -2.184210
H   -3.400270   -0.440996   -1.028545
H   -1.297440    1.730536    2.001961
N   -1.985594   -0.682205    1.236268
H   -2.234601   -0.699558    2.218991
C   -1.563944   -1.884923    0.778704
C   -0.788422   -1.966276   -0.519166
O   -1.635743   -2.915080    1.432328
F   -0.758317   -0.930739   -1.357530
F   -1.008502   -3.088467   -1.205302
C    3.963662    1.510343   -0.744486
H    5.030138    1.732390   -0.837590
C    3.780416    0.021165   -0.424195
H    4.322312   -0.222439    0.496180
H    4.204405   -0.591151   -1.223314
C    2.293619   -0.304517   -0.237737
C    1.666363    0.571087    0.846952
H    0.608033    0.331351    0.953390
H    2.145412    0.343607    1.804970
C    3.322522    2.404860    0.318830
H    3.429965    3.456466    0.039107
H    3.854337    2.272669    1.268177
C    1.845943    2.056796    0.519523
H    1.414118    2.664267    1.319211
S    2.106567   -2.102294    0.120164
H    0.616696   -2.100196   -0.059901
H    3.508586    1.723568   -1.718165
H    1.782116   -0.126855   -1.186922
H    1.287186    2.294347   -0.392630
31
TS2a-D Gsolv= -870.712615
C    2.632929   -1.185081   -1.015228
C    3.048537   -1.406460    0.294830
C    2.108832   -1.726017    1.271442
C    0.763331   -1.831484    0.943232
C    0.346111   -1.581905   -0.362878
C    1.283821   -1.263473   -1.343190
H    3.356769   -0.940853   -1.783032
H    4.097895   -1.335264    0.552066
H    2.425364   -1.909631    2.290520
H    0.033349   -2.102850    1.693652
H    0.951297   -1.076215   -2.356430
N   -1.018487   -1.716771   -0.744382
H   -1.196642   -2.338237   -1.523939
C   -2.148807   -1.089859   -0.312887
O   -3.258834   -1.400609   -0.735823
C   -2.037083    0.121788    0.540522
F   -3.179619    0.492596    1.124253
F   -1.043875    0.243618    1.423920
C   -1.696562    1.758576   -0.962194
H   -2.740674    2.022051   -0.843369
H   -1.462866    1.078380   -1.774029
C   -0.722076    2.557906   -0.451448
H   -0.997043    3.325033    0.267933
C    0.734318    2.405403   -0.737603
H    1.123785    3.341974   -1.154853
H    0.896623    1.620125   -1.480181
C    1.558681    2.092718    0.517427
H    1.237534    1.143290    0.952651
H    1.405408    2.873713    1.265608
O    2.961647    2.068079    0.246408
H    3.155363    1.237529   -0.206300
31
TS2b-D Gsolv= -870.707447
C   -3.208725    1.915027   -0.066604
C   -3.962091    1.058478   -0.864319
C   -3.652456   -0.298246   -0.901756
C   -2.601064   -0.800230   -0.145076
C   -1.832958    0.064759    0.633014
C   -2.142175    1.423655    0.676455
H   -3.444236    2.971386   -0.028494
H   -4.788718    1.444113   -1.447712
H   -4.241154   -0.973826   -1.509939
H   -2.371735   -1.858078   -0.152481
H   -1.542372    2.086936    1.287435
N   -0.770333   -0.415715    1.440589
H   -0.792168   -0.133131    2.413155
C    0.189204   -1.348249    1.182500
O    0.805433   -1.915085    2.080656
C    0.670725   -1.544644   -0.212199
F    1.104575   -2.779561   -0.474376
F   -0.037409   -1.093482   -1.250231
C    2.521160   -0.328626   -0.312652
H    2.852000   -0.790947    0.613157
C    1.957544    1.065652   -0.195778
H    1.266088    1.136081    0.645115
H    1.405965    1.325616   -1.102588
C    3.048785   -0.789220   -1.482725
H    2.863349   -0.276434   -2.420205
H    3.596870   -1.721809   -1.526950
C    3.067241    2.085287    0.021037
H    3.739378    2.093505   -0.845337
H    3.659160    1.811338    0.903448
O    2.456853    3.367223    0.201520
H    3.155971    4.013688    0.359952
36
TS3-D Gsolv= -1080.251946
C     3.812679   -0.909794   -2.271320
C     4.664235   -1.865415   -1.724495
C     4.220495   -2.661494   -0.671717
C     2.935224   -2.507231   -0.167373
C     2.095620   -1.531231   -0.699810
C     2.531391   -0.737967   -1.760794
H     4.147579   -0.288871   -3.093135
H     5.663930   -1.994331   -2.120136
H     4.872401   -3.415750   -0.248485
H     2.578433   -3.134961    0.638492
H     1.864216    0.009564   -2.170501
N     0.761181   -1.381135   -0.241721
H     0.070730   -1.203962   -0.973200
C     0.249591   -1.124435    0.982041
O    -0.952274   -1.192175    1.208554
C     1.116450   -0.488765    2.090935
F     0.718890   -1.008319    3.301283
F     2.450145   -0.800396    1.986629
C     0.943058    1.019023    2.098457
H     1.568145    1.384261    2.925332
H    -0.096535    1.223297    2.367615
C     1.301290    1.685502    0.791687
H     2.183598    1.262941    0.312196
C     1.292271    3.191199    0.828356
H     1.991957    3.567203    1.589869
H     0.297796    3.550241    1.115288
C     1.664568    3.799395   -0.510187
H     0.963835    3.460707   -1.282545
H     2.669814    3.469228   -0.802480
O     1.623817    5.227339   -0.388411
H     1.845702    5.608310   -1.246776
C    -0.907910    1.297809   -0.897332
H     0.190643    1.399948   -0.167849
O    -1.796889    2.092091   -0.566580
O    -0.897659    0.394848   -1.761885
Cs   -3.708937   -0.656870   -0.349218
38
TS4-S Gsolv= -1319.997812
C   -1.122518   -1.244478   -2.225924
O   -0.165364   -1.926354   -2.400331
O   -2.273643   -1.015861   -2.368026
Cs    2.542730   -0.592463   -1.211847
C   -2.360363    2.906852    0.321620
C   -1.602512    1.732490    0.233587
C   -1.136123    1.286861   -1.038992
C   -1.498667    2.059508   -2.167555
C   -2.251080    3.216056   -2.052182
C   -2.688573    3.655990   -0.801534
H   -2.701980    3.235380    1.297420
H   -1.161631    1.715653   -3.138810
H   -2.501445    3.782303   -2.942815
H   -3.275263    4.561109   -0.706415
P   -1.281490    0.848987    1.799955
C    0.548245    0.839433    1.955142
C    1.201728   -0.111477    2.750858
C    1.307012    1.894089    1.430933
C    2.570413   -0.028144    2.985196
H    0.641572   -0.927365    3.191279
C    2.673018    1.987067    1.680027
H    0.829453    2.646884    0.816267
C    3.313829    1.021756    2.451912
H    3.055502   -0.783544    3.592041
H    3.238085    2.810544    1.259600
H    4.378591    1.088056    2.638785
C   -1.772355   -0.891183    1.438538
C   -3.128402   -1.185242    1.623449
C   -0.925957   -1.912643    1.002551
C   -3.629905   -2.455028    1.356031
H   -3.802431   -0.411373    1.974597
C   -1.420506   -3.187516    0.753509
H    0.121743   -1.712499    0.840910
C   -2.774656   -3.463083    0.922915
H   -4.685097   -2.657412    1.495492
H   -0.747918   -3.964459    0.410132
H   -3.158754   -4.455696    0.721172
O   -0.395241    0.216622   -1.171374
23
TS5-D Gsolv= -847.779278
C     4.814173   -2.544293    0.244853
C     5.560281   -2.015716   -0.804980
C     5.406186   -0.675281   -1.147039
C     4.519329    0.134437   -0.448257
C     3.751931   -0.403765    0.586100
C     3.908777   -1.747132    0.933793
H     4.928801   -3.584462    0.524256
H     6.260359   -2.639907   -1.345905
H     5.992231   -0.249091   -1.952104
H     4.425995    1.183324   -0.697349
H     3.315631   -2.159060    1.741435
N     2.856209    0.387916    1.340248
H     2.912802    0.272783    2.344905
C     2.129571    1.492305    0.969608
C     1.490150    1.521604   -0.359677
O     1.812484    2.358035    1.785314
F     1.920174    0.699791   -1.340952
F     1.317652    2.755043   -0.878320
C    -1.153781    0.619642   -0.125650
H     0.026801    1.031928   -0.144679
O    -1.855042    1.077068   -1.034655
O    -1.365654   -0.166949    0.804387
Cs   -4.514373   -0.583645   -0.025668
26
TS7-D Gsolv= -1062.888780
C    -6.500139    0.355074   -0.851459
C    -5.481347   -0.530621   -1.169168
C    -4.148633   -0.239424   -0.835779
C    -3.873730    0.965916   -0.174183
C    -4.903333    1.848758    0.131715
C    -6.222299    1.557000   -0.201933
H    -7.520644    0.104371   -1.116169
H    -5.706439   -1.460679   -1.679076
H    -2.859432    1.210217    0.109977
H    -4.666399    2.773498    0.644946
H    -7.018673    2.248890    0.040936
N    -3.153804   -1.157405   -1.178662
H    -3.477613   -2.114206   -1.243284
C    -1.802855   -1.072156   -0.771953
O    -1.281865   -1.954793   -0.031882
C    -0.985930   -0.099046   -1.419474
F     0.062686    0.358459   -0.725164
F    -0.075016   -0.797633   -2.718935
F    -1.557581    0.901057   -2.089292
C     2.495939    0.017816    1.262627
O     2.145269   -1.090416    1.833233
O     3.246241   -0.006134    0.206052
O     2.061943    1.149557    1.725031
Cs    1.878677   -2.575847   -0.795303
Cs   -0.568279   -0.102941    2.640050
Cs    2.446262    2.671100   -0.833620
26
TS8-D Gsolv= -1043.245356
C    -6.583699    0.079585   -0.337739
C    -5.440433   -0.538307   -0.821480
C    -4.214821   -0.413654   -0.144067
C    -4.179516    0.349177    1.033162
C    -5.331869    0.968079    1.503579
C    -6.542341    0.844461    0.827590
H    -7.516203   -0.036345   -0.877821
H    -5.482262   -1.126593   -1.731586
H    -3.252873    0.446290    1.582720
H    -5.279671    1.549722    2.416754
H    -7.435145    1.329860    1.200779
N    -3.087300   -1.035515   -0.670982
H    -3.287849   -1.825565   -1.271150
C    -1.822410   -1.140028   -0.035534
O    -1.318873   -2.273254    0.239798
C    -0.990177    0.026922   -0.061722
F    -0.060596    0.108873    0.908991
F     0.016920    0.061734   -1.342255
F    -1.571961    1.225585   -0.209909
C     3.147971    0.047206    1.451574
O     3.028971   -0.983206    2.139505
O     3.363587    0.173823    0.229908
O     3.009553    1.273276    2.131461
Cs    1.795604   -2.592644   -0.363623
Cs    1.707562    2.709537   -0.587343
H     2.809567    1.050656    3.051299
25
TS9-D Gsolv= -955.325173
C     5.589795    0.768312   -1.110174
C     4.224992    0.845102   -1.347917
C     3.309937    0.488425   -0.348191
C     3.794071    0.060579    0.893328
C     5.163164   -0.026714    1.114112
C     6.071337    0.323781    0.119323
H     6.281129    1.050863   -1.894992
H     3.854732    1.179798   -2.310052
H     3.102604   -0.187580    1.687421
H     5.520362   -0.360190    2.081116
H     7.136597    0.257873    0.300556
N     1.942425    0.600434   -0.625319
H     1.688381    1.325103   -1.284562
C     0.872187    0.134088    0.124970
O    -0.156826    0.863848    0.299401
C     0.786002   -1.252098    0.440766
F     0.035352   -1.595000    1.484859
F    -0.203581   -2.064720   -0.803651
F     1.856445   -2.026604    0.360000
Cs   -3.013749   -0.948510   -0.210681
C    -3.131996    3.388426    0.266302
H    -4.102633    3.920030    0.320218
O    -2.101401    3.997182    0.649726
O    -3.130380    2.207947   -0.177003
Li   -1.161326    2.341607    0.200680
