4
F-(H2O)
 O                 -1.20883800   -0.10646700   -0.00009200
 H                 -0.15116700   -0.09129800    0.00120500
 H                 -1.42085100    0.83198700    0.00004600
 F                  1.24919100    0.01233800   -0.00005700

9
1HRC(Y=F,n=1,PT)
 C                  0.64556300    0.57686600    0.41651600
 H                  1.33672900   -0.28545300    0.24329900
 H                  0.62502900    0.89460100    1.46485200
 H                  0.86991200    1.42277600   -0.24194600
 I                 -1.40508300   -0.00820200   -0.05252000
 F                  2.78485000   -1.26317100    0.08805300
 O                  4.30590500    0.71915000   -0.11645600
 H                  4.55539900    0.66125700   -1.04362500
 H                  3.69804200   -0.10433900    0.00106900

9
1HTS (Y=F,n=1,PT)
 C                 -0.74039400    0.28657900    0.30804000
 H                 -1.11074100    0.99897200   -0.43166800
 H                 -0.82593900    0.68749200    1.32052200
 H                 -1.23763800   -0.68153500    0.20502200
 I                  1.40908200   -0.04897600   -0.03144200
 F                 -3.29067600    1.22942400   -0.12143800
 O                 -3.72144300   -1.20164600    0.07330000
 H                 -4.10865300   -1.40898300   -0.78242900
 H                 -3.56835100   -0.17135200    0.01330400

9
1RC (Y=F,n=1,PT)
 C                 -0.75795500    0.43439500    0.02252300
 H                 -0.95499800    1.00105500   -0.88680900
 H                 -0.92456400    1.03382800    0.91711400
 H                 -1.29698200   -0.51492400    0.04838600
 I                  1.40818400   -0.06471600   -0.00319500
 F                 -3.26847500    1.19876900   -0.01698400
 O                 -3.72635500   -1.23403100    0.09932200
 H                 -4.11508900   -1.40773600   -0.76324300
 H                 -3.56726700   -0.20530400    0.07705000

9
1TS1a (Y=F, n=1, PT) 
 C   	   -0.667380   -1.404054    0.475758
 H   	   -0.429428   -1.527238    1.556169
 H   	   -0.257116   -2.324218    0.001669
 I   	    1.052005    0.032439   -0.066584
 H   	   -1.210024    1.254684    0.165799
 O   	   -3.370609   -0.855370   -0.345088
 H   	   -2.409996   -1.036344   -0.079036
 H   	   -3.418858    0.103530   -0.253108
 F   	   -1.895745    1.897509    0.227069

9
1TS1b (Y=F, n=1, PT) 
 C   	    1.109601    0.000629   -0.001371
 H   	    1.334421   -0.638655   -0.889550
 H   	    1.335176   -0.638753    0.886618
 I   	   -1.136139   -0.234999    0.000096
 F   	    3.765144   -1.414824    0.000462
 H   	    2.926344   -0.993409    0.000247
 O   	    1.508473    2.818828    0.000158
 H   	    0.588016    3.102005    0.000923
 H   	    1.419721    1.802792   -0.000494

9
1TS1c (Y=F, n=1, PT) 
 C   	   -1.326080    1.538765    1.059450
 H   	   -1.445521    1.014688    2.042197
 H   	   -2.381846    1.588690    0.686987
 I   	   -0.700640   -0.340889   -0.177232
 F   	    2.082008    1.563412   -0.651353
 H   	    1.219505    1.196583   -0.505134
 O   	    2.989576   -0.972791    0.706685
 H   	    2.037603   -1.152068    0.737066
 H   	    3.005949   -0.101747    0.284187

9
1TS1d (Y=F, n=1, PT) 
 C   	   -0.669228   -1.250961    0.000199
 H   	   -1.152240   -0.754840   -0.884796
 H   	   -1.152133   -0.754839    0.885234
 I   	    1.221272    0.011552   -0.000019
 F   	   -3.599201   -1.016039   -0.000083
 H   	   -2.667173   -1.165127   -0.000281
 O   	   -2.372350    1.986530    0.000032
 H   	   -2.902947    1.178560    0.000088
 H   	   -1.465959    1.641876    0.000077

9
1TS2a (Y=F, n=1, PT) 
 C   	   -1.526574   -0.560747    0.965593
 H   	   -1.712001   -1.659070    0.947501
 H   	   -1.140855   -0.368357    1.992039
 I   	    0.482017   -0.575891   -0.143002
 H   	    1.422973    1.652390    0.174865
 O   	   -3.300224    1.201737   -0.362751
 H   	   -2.697296    1.707482   -0.917945
 H   	   -2.666386    0.561162    0.123945
 F   	    1.867542    2.486578    0.263015

9
1TS2b (Y=F, n=1, PT) 
 C   	   -0.655139    1.383809    0.000106
 H   	   -0.121282    1.794426   -0.885508
 H   	   -0.121273    1.794287    0.885774
 I   	    0.210339   -0.740610   -0.000002
 F   	    2.756356    1.796968   -0.000040
 H   	    1.948289    1.315632   -0.000000
 O   	   -3.467464    1.068887   -0.000080
 H   	   -3.536876    0.108357    0.000223
 H   	   -2.453500    1.212981   -0.000009

9
1TS2d (Y=F, n=1, PT) 
 C   	   -1.330597    1.715200   -0.753365
 H   	   -0.494100    1.800711   -1.493102
 H   	   -0.957655    2.324441    0.110219
 I   	   -0.739601   -0.377034    0.101068
 F   	    2.055696    1.618714    0.491636
 H   	    1.193960    1.249880    0.353606
 O   	    2.985681   -1.100903   -0.454054
 H   	    3.025391   -0.185726   -0.142404
 H   	    2.028145   -1.258901   -0.457040

9
1TS2e (Y=F, n=1, PT) 
 C   	   -1.362014    1.346484    1.335099
 H   	   -2.273512    0.796605    1.685114
 H   	   -1.796704    2.090226    0.617962
 I   	   -0.718935   -0.203760   -0.271747
 H   	    1.328779   -0.988498    0.618645
 O   	    3.006178    1.284402   -0.484066
 H   	    2.059451    1.473419   -0.544488
 H   	    3.009000    0.444976   -0.000901
 F   	    2.211024   -1.263507    0.876465

9
1PC1a (Y=F, n=1, PT) 
 C   	   -0.315454   -1.854017   -0.000459
 H   	    0.165210   -2.340390    0.879104
 H   	    0.166897   -2.340993   -0.878754
 I   	    0.907034    0.088536    0.000050
 H   	   -1.003316    1.562501   -0.000141
 O   	   -3.071061   -1.034298    0.000200
 H   	   -2.106800   -1.347297   -0.000260
 H   	   -2.985663   -0.073546    0.000182
 F   	   -1.760877    2.138422   -0.000183

9
1PC1b (Y=F, n=1, PT) 
 C   	   -0.136487    1.353739    0.001266
 H   	    0.455058    1.608080   -0.905065
 H   	    0.454600    1.606886    0.908230
 I   	    0.003551   -0.901098   -0.000034
 F   	    2.920248    1.844258   -0.000548
 H   	    2.003324    1.594304    0.000408
 O   	   -2.921813    1.928995   -0.000438
 H   	   -3.274123    1.032697   -0.001204
 H   	   -1.915884    1.763521    0.000299

9
1PC1c (Y=F, n=1, PT) 
 C   	   -1.924801    0.561882    1.482048
 H   	   -1.916517   -0.407214    2.044446
 H   	   -2.907195    0.513132    0.944230
 I   	   -0.630874   -0.161436   -0.306613
 F   	    2.153759    1.647095   -0.083376
 H   	    1.290932    1.232372   -0.125427
 O   	    3.006446   -1.174744    0.544753
 H   	    2.057017   -1.360424    0.497113
 H   	    3.025511   -0.218967    0.390180

9
1PC1d (Y=F, n=1, PT) 
 C   	   -0.191005    1.948383   -0.000050
 H   	    0.458014    1.934851   -0.908008
 H   	    0.457533    1.935148    0.908224
 I   	   -0.950244   -0.196270    0.000123
 F   	    2.747250    1.164765   -0.000730
 H   	    1.800566    1.352932   -0.000171
 O   	    2.474470   -1.801705    0.000062
 H   	    2.763439   -0.876903   -0.000334
 H   	    1.508420   -1.703252    0.000111

9
1PC2a (Y=F, n=1, PT) 
 C   	   -1.233673    1.351010    0.000429
 H   	   -0.836042    1.904746   -0.878903
 H   	   -0.836457    1.904075    0.880371
 I   	    0.243451   -0.393019    0.000097
 F   	    3.423986    0.751405   -0.000481
 H   	    2.519209    0.454854    0.000003
 O   	   -3.829977    0.221174   -0.000496
 H   	   -3.625779   -0.719992   -0.000760
 H   	   -2.897850    0.648222   -0.000132

9
1PC2d (Y=F, n=1, PT) 
 C   	    2.052854    0.056356    1.501115
 H   	    1.302067   -0.245551    2.274947
 H   	    2.041450    1.173346    1.583134
 I   	    0.644466   -0.099396   -0.332364
 F   	   -2.171425    1.622880    0.085427
 H   	   -1.315625    1.201281   -0.033511
 O   	   -2.986884   -1.261019    0.416955
 H   	   -3.027179   -0.295201    0.361788
 H   	   -2.036642   -1.421763    0.317780

4
Cl-(H2O)
 O                 -1.99794800   -0.09335000    0.00008300
 H                 -1.01161900   -0.20495500   -0.00079700
 H                 -2.07174800    0.86645700   -0.00011800
 Cl                 1.12158500    0.00501800    0.00001500 

9
1RC(Y=Cl,n=1,PT)
 C                  0.38042900   -0.27172800    0.04305600
 H                  0.66047800   -0.81577100   -0.86064300
 H                  0.61347700   -0.85034000    0.93884300
 H                  0.82574900    0.72623300    0.07350800
 I                 -1.79957400   -0.00690500   -0.00535800
 Cl                 3.55504000   -0.99403800   -0.01316500
 O                  3.00942300    2.06195800    0.09311000
 H                  3.26785600    2.24488200   -0.81618200
 H                  3.21621200    1.09427600    0.16902000

9
1TS1a (Y=Cl, n=1, PT) 
 C   	   -0.109711    1.483287   -0.783101
 H   	   -0.032031    1.192279   -1.854487
 H   	    0.580495    2.351496   -0.688524
 I   	    1.271387   -0.133157    0.094193
 H   	   -1.239581   -0.798452   -0.080271
 O   	   -2.593901    2.163005    0.457651
 H   	   -1.704663    1.886016    0.050719
 H   	   -3.074890    1.327938    0.479175
 Cl  	   -2.382551   -1.476807   -0.109496

9
1TS1b (Y=Cl, n=1, PT) 
 C   	   -0.657217    0.289675   -0.001282
 H   	   -1.002099   -0.294770    0.885846
 H   	   -1.001112   -0.294285   -0.889042
 I   	    1.505339   -0.387515    0.000093
 H   	   -2.665023   -0.336840    0.000534
 O   	   -0.476031    3.131971    0.000018
 H   	    0.482943    3.220386    0.002133
 H   	   -0.597014    2.120146   -0.000564
 Cl  	   -3.955831   -0.627658    0.000218

9
1TS1c (Y=Cl, n=1, PT) 
 C   	    1.014426   -1.497477    1.389560
 H   	    1.371357   -0.854738    2.234251
 H   	    1.956850   -2.006648    1.061191
 I   	    1.027876    0.165552   -0.247298
 H   	   -1.241088   -0.802166   -0.188578
 O   	   -1.964227    2.320317    0.643332
 H   	   -1.050807    2.007602    0.539763
 H   	   -2.469060    1.514988    0.466618
 Cl  	   -2.553967   -1.071232   -0.264144

9
1TS1d (Y=Cl, n=1, PT) 
 C   	    0.589582   -1.085880   -0.182147
 H   	    1.018143   -0.567155    0.723609
 H   	    0.925481   -0.448406   -1.042111
 I   	   -1.519360   -0.214492    0.018916
 H   	    2.583316   -0.588380    0.052938
 O   	    0.624805    2.766216   -0.025813
 H   	   -0.174861    2.212990    0.006151
 H   	    1.319352    2.098083   -0.084681
 Cl  	    3.901102   -0.409031    0.037702

9
1TS2a (Y=Cl, n=1, PT) 
 C   	   -1.793166    0.316463    1.063088
 H   	   -2.527507   -0.509806    1.202370
 H   	   -1.244958    0.355874    2.031274
 I   	   -0.240788   -0.865530   -0.142964
 H   	    1.746724    0.412925    0.044894
 O   	   -2.535057    2.633318   -0.392062
 H   	   -1.800451    2.726907   -1.007766
 H   	   -2.273453    1.798982    0.138671
 Cl  	    2.935344    1.066051    0.113272

9
1TS2b (Y=Cl, n=1, PT) 
 C   	    0.567571    1.420053   -0.000673
 H   	   -0.063578    1.653440    0.884906
 H   	   -0.062891    1.652749   -0.886926
 I   	    0.382370   -0.862058   -0.000004
 H   	   -1.901964    0.583736    0.000013
 O   	    3.344452    1.969146    0.000306
 H   	    3.700613    1.074377    0.001070
 H   	    2.334678    1.800476   -0.000082
 Cl  	   -3.201972    0.861813    0.000167

9
1TS2d (Y=Cl, n=1, PT) 
 C   	    0.955658    1.812775    1.051599
 H   	    0.163609    1.484517    1.771294
 H   	    0.376935    2.401573    0.294701
 I   	    1.085620   -0.170647   -0.163162
 H   	   -1.273997    0.816348   -0.118951
 O   	   -1.873148   -2.422808    0.528405
 H   	   -2.422039   -1.653377    0.327617
 H   	   -0.977438   -2.056550    0.433824
 Cl  	   -2.597277    0.973977   -0.270454

9
1TS2e (Y=Cl, n=1, PT) 
 C   	   -1.595852    0.602888    1.758474
 H   	   -2.194004    1.471700    1.380983
 H   	   -2.385795   -0.167539    1.950236
 I   	   -0.944666   -0.183238   -0.316466
 H   	    1.210706   -0.743827    0.117607
 O   	    2.009706    2.412094   -0.268456
 H   	    1.078636    2.157059   -0.191551
 H   	    2.461942    1.579191   -0.075409
 Cl  	    2.552547   -1.029355    0.305156

9
1PC1a (Y=Cl, n=1, PT) 
 C   	    0.968169    1.868450    0.000606
 H   	    1.625516    2.040060   -0.881800
 H   	    1.632908    2.039760    0.877506
 I   	    1.017062   -0.416018   -0.000018
 H   	   -1.277685   -0.830483    0.000137
 O   	   -1.767727    2.734930    0.000029
 H   	   -0.798545    2.435946    0.001017
 H   	   -2.250425    1.900059   -0.000311
 Cl  	   -2.617840   -1.095679    0.000031

9
1PC1b (Y=Cl, n=1, PT) 
 C   	   -0.002693    1.261779    0.000251
 H   	    0.627972    1.310890   -0.910733
 H   	    0.627995    1.310518    0.911239
 I   	   -0.688415   -0.873075   -0.000181
 H   	    2.010356    0.710502    0.000216
 O   	   -2.411789    2.797765    0.000435
 H   	   -3.056137    2.082007    0.000310
 H   	   -1.531130    2.291708    0.000410
 Cl  	    3.359848    0.506738    0.000187

9
1PC1c (Y=Cl, n=1, PT) 
 C   	    1.965900   -0.727281    1.557275
 H   	    2.273907    0.266773    1.971215
 H   	    2.895645   -1.067814    1.032715
 I   	    0.897652    0.085569   -0.324284
 H   	   -1.187765   -0.796382   -0.070860
 O   	   -2.124199    2.292109    0.445478
 H   	   -1.190293    2.046345    0.357130
 H   	   -2.561471    1.430102    0.408310
 Cl  	   -2.506316   -1.199256    0.034181

9
1PC2a (Y=Cl, n=1, PT) 
 C   	   -1.498420    1.380929   -0.000032
 H   	   -1.066225    1.905522   -0.880513
 H   	   -1.066255    1.905521    0.880464
 I   	   -0.158554   -0.459263   -0.000004
 H   	    2.089905    0.153610   -0.000206
 O   	   -4.181488    0.451964    0.000037
 H   	   -4.053635   -0.502530    0.000010
 H   	   -3.220891    0.803177   -0.000015
 Cl  	    3.421346    0.480845    0.000022

9
1PC2d (Y=Cl, n=1, PT) 
 C   	   -2.267474   -0.297787    1.479727
 H   	   -1.603206    0.166116    2.251167
 H   	   -2.071669   -1.391496    1.613768
 I   	   -0.894150    0.026858   -0.334316
 H   	    1.191800   -0.761016   -0.058045
 O   	    2.109565    2.321302    0.330076
 H   	    2.546652    1.458168    0.330436
 H   	    1.177899    2.073821    0.226252
 Cl  	    2.522164   -1.161927    0.108011

4
Br-(H2O)
 O                 -2.60587200   -0.08834100    0.00001200
 H                 -1.63196200   -0.24683500   -0.00010300
 H                 -2.63189600    0.87438300   -0.00002000
 Br                 0.71745200    0.00226200    0.00000100

9
1RC(Y=Br,n=1,PT)
 C                 -0.25767500   -0.11511400    0.05195900
 H                  0.08097700   -0.63491400   -0.84638000
 H                  0.03086900   -0.65925500    0.95358400
 H                  0.08435100    0.92326600    0.07539300
 I                 -2.44923600   -0.07492300   -0.00631800
 Br                 3.14309000   -0.56450700   -0.00709300
 O                  2.05765600    2.55260300    0.08950700
 H                  2.27649000    2.73031400   -0.83142200
 H                  2.41348000    1.63913200    0.20410500

9
1TS1a (Y=Br, n=1, PT) 
 C   	   -0.729083    1.555591    0.834201
 H   	   -0.673622    1.198807    1.886777
 H   	   -1.624163    2.217009    0.819844
 I   	   -1.684373   -0.316508   -0.096851
 H   	    0.908336   -0.291639    0.041992
 O   	    1.386314    2.971880   -0.464126
 H   	    0.639192    2.428697   -0.040164
 H   	    2.101288    2.327706   -0.517404
 Br  	    2.320135   -0.691836    0.047138

9
1TS1b (Y=Br, n=1, PT) 
 C   	   -0.079239    0.382854    0.000804
 H   	    0.301121   -0.179627   -0.885864
 H   	    0.300287   -0.178777    0.888322
 I   	   -2.195829   -0.435565   -0.000013
 H   	    1.967397   -0.092787   -0.000264
 O   	   -0.444051    3.208417   -0.000619
 H   	   -1.406724    3.234946   -0.001195
 H   	   -0.258159    2.206863   -0.000105
 Br  	    3.414367   -0.282004   -0.000003

9
1TS1c (Y=Br, n=1, PT) 
 C   	    0.883037    1.692470   -0.000002
 H   	    1.543590    1.874647    0.885500
 H   	    1.543589    1.874645   -0.885506
 I   	    0.981469   -0.626121   -0.000000
 H   	   -1.425748    0.109611    0.000001
 O   	    4.332000    1.087101    0.000002
 H   	    4.092553    0.151576    0.000004
 H   	    3.450116    1.500687   -0.000000
 Br  	   -2.890748    0.252047    0.000000

9
1TS1d (Y=Br, n=1, PT) 
 C   	    1.149823   -1.564401    1.409473
 H   	    1.676741   -1.022536    2.235532
 H   	    1.926932   -2.294399    1.065922
 I   	    1.528126    0.028351   -0.253414
 H   	   -0.869442   -0.447166   -0.083455
 O   	   -0.840486    2.855139    0.620051
 H   	   -0.043725    2.312628    0.501287
 H   	   -1.544230    2.203757    0.497521
 Br  	   -2.351771   -0.448845   -0.120089

9
1TS1e (Y=Br, n=1, PT) 
 C   	    0.052971   -0.982316    0.297786
 H   	   -0.374467   -0.470121   -0.615632
 H   	   -0.207730   -0.286563    1.137101
 I   	    2.206480   -0.259961   -0.031167
 H   	   -1.906095   -0.407911   -0.060146
 O   	    0.276112    2.862522    0.037990
 H   	    1.038336    2.260500   -0.016274
 H   	   -0.454289    2.239225    0.139553
 Br  	   -3.359026   -0.187528   -0.029239

9
1TS2a (Y=Br, n=1, PT) 
 C   	   -2.174483    0.620642    1.098582
 H   	   -3.045961   -0.040000    1.312668
 H   	   -1.569089    0.577425    2.031957
 I   	   -0.964654   -0.882364   -0.141402
 H   	    1.191924   -0.064201   -0.006746
 O   	   -2.550129    2.996841   -0.406089
 H   	   -1.815744    2.961355   -1.028095
 H   	   -2.419359    2.143142    0.139775
 Br  	    2.635224    0.385400    0.048628

9
1TS2b (Y=Br, n=1, PT) 
 C   	   -0.978636    1.404951   -0.000002
 H   	   -0.324594    1.559220   -0.885995
 H   	   -0.324606    1.559222    0.885998
 I   	   -1.078198   -0.881434    0.000000
 H   	    1.349969    0.257794   -0.000000
 O   	   -3.669176    2.288108    0.000001
 H   	   -4.130904    1.442957   -0.000003
 H   	   -2.687629    1.998750   -0.000002
 Br  	    2.813928    0.376100    0.000000

9
1TS2e (Y=Br, n=1, PT) 
 C   	   -1.113169   -1.828217    1.147235
 H   	   -0.424930   -1.314927    1.864987
 H   	   -0.407896   -2.334879    0.440498
 I   	   -1.583799    0.021501   -0.184997
 H   	    0.894794   -0.492314   -0.008846
 O   	    0.764552    2.888087    0.545530
 H   	    1.494250    2.273380    0.393292
 H   	   -0.009925    2.312078    0.426557
 Br  	    2.370218   -0.391951   -0.130266

9
1TS2f (Y=Br, n=1, PT) 
 C   	   -2.069898    0.277359    1.817106
 H   	   -2.784768    1.091368    1.533763
 H   	   -2.745319   -0.603874    1.959710
 I   	   -1.390347   -0.235133   -0.321131
 H   	    0.764577   -0.416674   -0.015003
 O   	    1.013184    2.904592   -0.208871
 H   	    0.158368    2.462908   -0.104015
 H   	    1.634320    2.171356   -0.094294
 Br  	    2.313575   -0.489827    0.128804

9
1PC1a (Y=Br, n=1, PT) 
 C   	   -1.901937    1.638237   -0.001044
 H   	   -2.583520    1.641729    0.879384
 H   	   -2.583839    1.640729   -0.881219
 I   	   -1.382265   -0.580784    0.000137
 H   	    0.873599   -0.432718    0.000080
 O   	    0.515768    3.196303    0.000574
 H   	   -0.336857    2.650767   -0.000135
 H   	    1.203859    2.520435    0.000347
 Br  	    2.399208   -0.361121   -0.000116

9
1PC1c (Y=Br, n=1, PT) 
 C   	    1.645073    1.817552   -0.004066
 H   	    3.923532    0.664190    0.004236
 H   	    2.319957    1.728818    0.884501
 I   	    0.840152   -0.330936   -0.002909
 H   	   -1.414176   -0.007832    0.000257
 O   	    4.626879   -0.010557    0.009996
 H   	    4.108347   -0.824246    0.012739
 H   	    2.323674    1.726368   -0.889600
 Br  	   -2.933568    0.098041    0.002471

9
1PC1d (Y=Br, n=1, PT) 
 C   	    2.234706   -1.020795    1.543349
 H   	    2.754459   -0.124765    1.967835
 H   	    3.063913   -1.559227    1.017181
 I   	    1.375930    0.018043   -0.320929
 H   	   -0.764222   -0.408518   -0.095231
 O   	   -1.091975    2.853216    0.444321
 H   	   -0.237664    2.402480    0.364508
 H   	   -1.714418    2.113484    0.399652
 Br  	   -2.305680   -0.573733    0.015446

9
1PC2a (Y=Br, n=1, PT) 
 C   	    2.057463    1.387251    0.000222
 H   	    1.612902    1.898825    0.881791
 H   	    1.612274    1.899376   -0.880696
 I   	    0.786427   -0.490652    0.000048
 H   	   -1.420839   -0.024644   -0.000050
 O   	    4.781702    0.567542   -0.000338
 H   	    4.697426   -0.391764    0.000027
 H   	    3.808200    0.875397   -0.000134
 Br  	   -2.931113    0.253814   -0.000060

9
1PC2e (Y=Br, n=1, PT) 
 C   	   -2.684935   -0.599897    1.439722
 H   	   -2.136181   -0.038210    2.235088
 H   	   -2.324787   -1.649572    1.576030
 I   	   -1.361086   -0.036598   -0.328153
 H   	    0.745820   -0.393229   -0.095386
 O   	    1.119560    2.859804    0.312898
 H   	    1.728959    2.107687    0.295540
 H   	    0.258345    2.424654    0.226740
 Br  	    2.314816   -0.565448    0.057503

4
I-(H2O)
 O                 -3.04462900   -0.08020600    0.00001400
 H                 -2.09127400   -0.31107100   -0.00011300
 H                 -2.99640100    0.88216300   -0.00003000
 I                  0.55556100    0.00133100    0.00000100

9
1RC (Y=I,n=1,PT)
 C                 -0.81777500   -0.08061500    0.04359800
 H                 -0.46162400   -0.57135400   -0.86493100
 H                 -0.50191300   -0.62774300    0.93476600
 H                 -0.51746600    0.97049400    0.08310700
 I                 -3.00526300   -0.12936000   -0.00544100
 I                  2.87638200   -0.37320700   -0.00405500
 O                  1.25545300    2.80463000    0.08559500
 H                  1.43814100    2.94602600   -0.84995500
 H                  1.73658000    1.96525700    0.25392500

9
1TS1a (Y=I, n=1, PT) 
 C   	   -1.281920    1.486640    0.894297
 H   	   -1.100880    1.075637    1.912532
 H   	   -2.246728    2.032912    0.991926
 I   	   -2.076933   -0.423627   -0.099314
 H   	    0.563768   -0.122709    0.021321
 O   	    0.487977    3.254709   -0.468952
 H   	   -0.129282    2.577529   -0.024204
 H   	    1.316436    2.767880   -0.541293
 I   	    2.178525   -0.393142    0.024324

9
1TS1b (Y=I, n=1, PT) 
 C   	   -0.687988    0.396375    0.008884
 H   	   -0.294928   -0.163502   -0.873671
 H   	   -0.303386   -0.157788    0.898098
 I   	   -2.800691   -0.448450   -0.000690
 H   	    1.455155   -0.055907   -0.011312
 O   	   -1.064761    3.217077   -0.001116
 H   	   -2.027436    3.243749   -0.005899
 H   	   -0.878834    2.214417    0.002463
 I   	    3.077964   -0.177887   -0.000330

9
1TS1c (Y=I, n=1, PT) 
 C   	   -1.278772    1.656933   -0.012098
 H   	   -1.930687    1.875178   -0.895677
 H   	   -1.922948    1.882755    0.875249
 I   	   -1.512416   -0.648948   -0.001210
 H   	    0.953899   -0.002098   -0.001638
 O   	   -4.757571    1.244222    0.009182
 H   	   -4.565194    0.297776    0.012893
 H   	   -3.855781    1.612045    0.002105
 I   	    2.588905    0.166664    0.001327

9
1TS1d (Y=I, n=1, PT) 
 C   	    1.385181   -1.490451    1.497338
 H   	    1.997724   -0.978316    2.282053
 H   	    2.043682   -2.344910    1.196198
 I   	    1.950784   -0.079310   -0.267716
 H   	   -0.525711   -0.326060   -0.076620
 O   	    0.021460    3.040855    0.577202
 H   	    0.697366    2.356713    0.434297
 H   	   -0.797768    2.531815    0.524623
 I   	   -2.175276   -0.234338   -0.071193

9
1TS1e (Y=I, n=1, PT) 
 C   	    0.596621   -0.913736    0.251061
 H   	    0.205700   -0.386171   -0.667303
 H   	    0.349539   -0.208596    1.087385
 I   	    2.795536   -0.294515   -0.025868
 H   	   -1.414354   -0.270570   -0.085614
 O   	    1.032167    2.906801    0.026259
 H   	    1.787602    2.296235   -0.026458
 H   	    0.297995    2.286798    0.123548
 I   	   -3.042017   -0.110951   -0.014660

9
1TS2a (Y=I, n=1, PT) 
 C   	   -2.500242    0.773612    1.121277
 H   	   -3.426875    0.214114    1.385820
 H   	   -1.862373    0.680610    2.029177
 I   	   -1.511555   -0.868732   -0.137480
 H   	    0.733806   -0.211410   -0.038629
 O   	   -2.699014    3.148457   -0.419589
 H   	   -2.007115    3.023045   -1.077611
 H   	   -2.630125    2.296455    0.139804
 I   	    2.375447    0.192654    0.027867

9
1TS2b (Y=I, n=1, PT) 
 C   	   -1.435133    1.406949    0.000420
 H   	   -0.775156    1.539914   -0.884700
 H   	   -0.775698    1.539632    0.885989
 I   	   -1.607130   -0.874048   -0.000010
 H   	    0.906115    0.164344    0.000492
 O   	   -4.099961    2.364940   -0.000331
 H   	   -4.583811    1.532234    0.000659
 H   	   -3.126406    2.049316   -0.000092
 I   	    2.546101    0.229016   -0.000032

9
1TS2e (Y=I, n=1, PT) 
 C   	   -1.464694   -1.834314    1.196147
 H   	   -0.831403   -1.261712    1.919674
 H   	   -0.707381   -2.316592    0.527137
 I   	   -1.999239   -0.055228   -0.202265
 H   	    0.541204   -0.410153    0.022039
 O   	   -0.005849    3.046143    0.545709
 H   	    0.816849    2.557183    0.417086
 H   	   -0.678033    2.354505    0.414597
 I   	    2.182139   -0.214328   -0.077793

9
1TS2f (Y=I, n=1, PT) 
 C   	   -2.308137    0.091795    1.878709
 H   	   -3.080418    0.882081    1.701766
 H   	   -2.922567   -0.828721    2.041539
 I   	   -1.786912   -0.288667   -0.318276
 H   	    0.360351   -0.314322   -0.098372
 O   	    0.198324    3.110573   -0.177053
 H   	   -0.560692    2.519362   -0.069327
 H   	    0.945318    2.505211   -0.070870
 I   	    2.117482   -0.281125    0.066190

9
1PC1a (Y=I, n=1, PT) 
 C   	    2.404361    1.551393    0.001381
 H   	    3.084608    1.523883   -0.879167
 H   	    3.083656    1.522895    0.882627
 I   	    1.776735   -0.632824   -0.000190
 H   	   -0.476816   -0.372590   -0.000008
 O   	    0.145063    3.328497   -0.000760
 H   	    0.934368    2.694525    0.000046
 H   	   -0.612108    2.731160   -0.000912
 I   	   -2.184289   -0.198048    0.000100

9
1PC1c (Y=I, n=1, PT) 
 C   	    2.004697    1.799819    0.000553
 H   	    2.684275    1.764592    0.888790
 H   	    2.683738    1.764999   -0.888097
 I   	    1.353676   -0.392684    0.000240
 H   	   -0.905835   -0.087815    0.000754
 O   	    5.119004    0.210960   -0.000924
 H   	    4.670074   -0.643108   -0.001450
 H   	    4.361853    0.824921   -0.000507
 I   	   -2.607909    0.088718   -0.000154

9
1PC1d (Y=I, n=1, PT) 
 C   	    2.430471   -1.141946    1.584040
 H   	    3.025875   -0.304865    2.027086
 H   	    3.214330   -1.786774    1.112414
 I   	    1.785127   -0.056305   -0.324248
 H   	   -0.361196   -0.278870   -0.133419
 O   	   -0.284307    3.085054    0.434812
 H   	    0.475881    2.489924    0.347402
 H   	   -1.030316    2.469650    0.406283
 I   	   -2.117824   -0.328937    0.008352

9
1PC2a (Y=I, n=1, PT) 
 C   	    2.573955    1.391087    0.001715
 H   	    2.140489    1.908890    0.884664
 H   	    2.140231    1.910264   -0.880307
 I   	    1.297853   -0.471355    0.000467
 H   	   -0.912461   -0.084300   -0.000041
 O   	    5.295292    0.535941   -0.002043
 H   	    5.198529   -0.422174   -0.005000
 H   	    4.328007    0.855990   -0.000455
 I   	   -2.631831    0.154322   -0.000332

9
1PC2e (Y=I, n=1, PT) 
 C   	   -3.102634   -0.699718    1.378575
 H   	   -2.637869   -0.105992    2.201099
 H   	   -2.723730   -1.736126    1.546528
 I   	   -1.757718   -0.093745   -0.318359
 H   	    0.272256   -0.280210   -0.102911
 O   	    0.428636    3.084406    0.273362
 H   	    1.123245    2.409037    0.258206
 H   	   -0.377183    2.552476    0.206154
 I   	    2.126208   -0.346182    0.043502

7
F-(H2O)2
 O                 -2.05657800    0.46327700   -0.07107900
 O                  2.06462400    0.45639200    0.05866300
 H                 -1.25061000   -0.16110900   -0.07676700
 H                 -1.86721000    1.02753300    0.68472000
 H                  1.79266200    1.12396700   -0.57848200
 H                  1.26070800   -0.16957400    0.06438800
 F                  0.00000900   -1.01979700    0.00060800


12
2RCa (Y=F, n=2, PT) 
 C   	    0.049346    0.875872   -0.158258
 I   	   -1.861073   -0.157671   -0.011102
 O   	    3.154037    2.112048   -0.165127
 H   	    0.842870    0.238171    0.270143
 H   	   -0.063637    1.811962    0.396734
 H   	    0.213093    1.070368   -1.222281
 H   	    3.902043    1.914500   -0.737222
 H   	    2.959602    1.214582    0.254978
 O   	    4.272295   -1.835782   -0.323812
 H   	    3.664343   -2.321803   -0.888917
 H   	    3.659729   -1.191546    0.153659
 F   	    2.639119   -0.205005    0.802486

12
2RCb (Y=F, n=2, PT) 
 C   	    0.371919   -0.887560   -0.045120
 O   	    3.703034    0.274248   -0.028567
 H   	    0.893456   -0.555776    0.852447
 H   	    0.855208   -0.522379   -0.951664
 H   	    0.236588   -1.968607   -0.060252
 H   	    4.264133    0.293625    0.752040
 H   	    3.315106   -0.725109   -0.040597
 O   	    2.063583    2.457572   -0.043517
 H   	    1.173066    2.096142    0.020739
 H   	    2.649949    1.656230   -0.048247
 I   	   -1.639750    0.017176    0.009102
 F   	    2.794978   -1.968186   -0.017721

12
2TS1a (Y=F, n=2, PT) 
 C   	   -0.059172    1.040941   -1.172667
 H   	   -0.017931    0.389296   -2.071165
 H   	    0.560148    1.923829   -1.437228
 I   	    1.440512   -0.066436    0.153710
 F   	   -1.536282   -1.954174   -0.318812
 H   	   -0.888114   -1.281240   -0.226484
 O   	   -4.152286   -0.335506    0.224328
 H   	   -3.560156    0.450126    0.245528
 H   	   -3.528263   -1.045399    0.026844
 O   	   -2.269109    1.739130    0.310587
 H   	   -1.441358    1.441367   -0.266074
 H   	   -1.918734    1.756036    1.207951

12
2TS1b (Y=F, n=2, PT) 
 C   	    0.499566   -0.996589   -0.353537
 H   	    0.368404   -2.021421    0.054099
 H   	    0.431844   -1.119673   -1.455362
 I   	   -1.603782   -0.189113    0.036615
 H   	    0.246605    1.620332   -0.249877
 O   	    2.664071    0.271680    0.820251
 H   	    1.823314   -0.181893    0.398052
 H   	    2.537062    1.199766    0.589036
 O   	    4.989516   -0.746084   -0.215182
 H   	    4.171071   -0.365662    0.194482
 H   	    4.655100   -1.139163   -1.027483
 F   	    0.726770    2.422832   -0.351428

12
2TS1c (Y=F, n=2, PT) 
 C   	   -1.206867    0.046907   -0.002683
 H   	   -1.708227   -0.554489   -0.796536
 H   	   -1.587006   -0.350066    0.966921
 I   	    0.797968   -0.956352   -0.031048
 H   	   -3.271034   -0.222889    0.147459
 O   	   -0.852338    2.764235   -0.280279
 H   	   -1.001251    1.728838   -0.171353
 H   	   -0.910284    2.896776   -1.232880
 O   	    1.889008    2.855697    0.344886
 H   	    0.925494    2.917403    0.155246
 H   	    2.029369    1.899847    0.339066
 F   	   -4.202388   -0.318854    0.192982

12
2TS1d (Y=F, n=2, PT) 
 C   	   -0.538903   -0.017018    0.012630
 H   	   -0.735495    0.610034    0.910682
 H   	   -0.739685    0.584747   -0.901667
 I   	    1.698939   -0.031748    0.002214
 H   	   -1.536283    1.842258   -0.014375
 O   	   -2.231289   -2.152101    0.067568
 H   	   -1.479951   -1.414766    0.060770
 H   	   -2.163607   -2.545129   -0.809787
 O   	   -4.345949   -0.260483    0.028594
 H   	   -3.652386   -0.956808    0.061929
 H   	   -3.841298    0.561802    0.009147
 F   	   -2.227080    2.489255   -0.031015

12
2TS1e (Y=F, n=2, PT) 
 C   	    0.989424   -1.247378   -1.036083
 H   	    0.657681   -0.884906   -2.034631
 H   	    0.790841   -2.342496   -1.064975
 I   	   -0.877457   -0.619786    0.165236
 H   	    0.968283    1.062596    0.520982
 O   	    3.558365   -0.535298    0.033790
 H   	    2.643336   -0.787785   -0.320992
 H   	    3.432589    0.386814    0.285262
 O   	   -0.998863    3.138618   -0.639862
 H   	   -0.119797    3.042384   -0.246929
 H   	   -1.309915    2.221080   -0.650056
 F   	    1.447740    1.867632    0.646543

12
2TS1f (Y=F, n=2, PT) 
 C   	    0.570688    0.881815    0.000287
 H   	    1.115261    0.486657   -0.890327
 H   	    1.115050    0.486626    0.890998
 I   	   -1.133304   -0.585639   -0.000047
 F   	    3.522941    1.056036   -0.000249
 H   	    2.585216    1.129923   -0.000381
 O   	   -0.650806    3.463189    0.000105
 H   	   -1.579102    3.207313   -0.000120
 H   	   -0.176330    2.564185    0.000185
 O   	    2.763104   -2.041021    0.000175
 H   	    3.161963   -1.160254    0.000202
 H   	    1.814096   -1.848146    0.000209

12
2TS1g (Y=F, n=2, PT) 
 C   	   -0.396203   -1.628811   -0.255310
 H   	   -1.009403   -0.948642   -0.910790
 H   	   -0.859004   -1.541488    0.762673
 I   	    1.324011   -0.172316    0.042004
 F   	   -3.378573   -1.633501   -0.399282
 H   	   -2.436678   -1.664785   -0.447481
 O   	   -2.417102    1.001379    0.975865
 H   	   -3.037156    0.399853    0.541342
 H   	   -1.585434    0.498001    0.938786
 O   	   -0.924653    2.996202   -0.628532
 H   	   -0.151541    2.412337   -0.632387
 H   	   -1.574961    2.471179   -0.131647

12
2TS1h (Y=F, n=2, PT) 
 C   	    1.698946   -0.002577    1.818536
 H   	    2.394145    0.864950    1.679833
 H   	    2.383314   -0.879054    1.682273
 I   	    0.845358   -0.000439   -0.355064
 F   	   -2.123488    0.001422    1.206161
 H   	   -1.214275    0.000939    0.918832
 O   	   -2.023675    2.613490   -0.400396
 H   	   -1.125336    2.294794   -0.572710
 H   	   -2.374729    1.915475    0.169685
 O   	   -2.031114   -2.609381   -0.402039
 H   	   -2.379249   -1.910122    0.168319
 H   	   -1.131786   -2.293930   -0.574999

12
2TS2a (Y=F, n=2, PT) 
 C   	   -1.993757   -0.154177    0.835173
 H   	   -2.651632   -1.001895    0.536040
 H   	   -1.665789   -0.419701    1.865560
 I   	   -0.108478   -0.834638   -0.285819
 H   	    1.694587   -0.093592    1.107116
 O   	    2.423697    2.055172   -0.917108
 H   	    1.596589    1.594835   -1.120039
 H   	    2.669426    1.662619   -0.067354
 O   	   -2.660138    2.516816    0.126901
 H   	   -1.804893    2.898544   -0.097627
 H   	   -2.422043    1.556016    0.372039
 F   	    2.465239    0.265348    1.540364

12
2TS2b (Y=F, n=2, PT) 
 C   	    0.358416   -0.852061    1.603534
 H   	   -0.330503   -0.591038    2.434865
 H   	    0.325595   -1.960862    1.538846
 I   	   -0.997788   -0.359680   -0.158649
 H   	   -0.511236    2.036013   -0.169361
 O   	    2.737314    0.405355    1.066604
 H   	    1.825170   -0.064874    1.308628
 H   	    2.484729    1.325508    0.927526
 O   	    2.912490   -0.681287   -1.510590
 H   	    2.952587   -0.302856   -0.601582
 H   	    1.962554   -0.793241   -1.637767
 F   	   -0.352783    2.970465   -0.162450

12
2TS2c (Y=F, n=2, PT) 
 C   	   -0.013887    1.497781   -0.005823
 H   	   -0.728927    1.897163   -0.755505
 H   	   -0.443581    1.731835    0.990395
 I   	   -0.479899   -0.722373   -0.140461
 H   	   -2.512710    1.028437    0.333084
 O   	    2.675454    1.841759   -0.339999
 H   	    1.629432    1.715523   -0.213257
 H   	    2.795665    1.745590   -1.291350
 O   	    3.485802   -0.625919    0.716666
 H   	    3.281906    0.276332    0.378030
 H   	    2.618354   -1.048944    0.690369
 F   	   -3.379134    1.358492    0.481588

12
2TS2d (Y=F, n=2, PT) 
 C   	   -0.425774    0.966068    0.490834
 H   	    0.140491    1.413900    1.333426
 H   	   -0.303402    1.651844   -0.373138
 I   	    0.985438   -0.710154   -0.110765
 H   	    1.916743    1.855161    0.008801
 O   	   -2.827023   -0.203269    0.986378
 H   	   -1.886317    0.268692    0.793715
 H   	   -2.637050   -1.138080    0.852091
 O   	   -4.811220    0.612264   -0.711280
 H   	   -4.117490    0.313765   -0.068092
 H   	   -4.287970    0.989586   -1.425523
 F   	    2.511932    2.579437   -0.044061

12
2TS2e (Y=F, n=2, PT) 
 C   	    1.800847   -0.400389    1.115947
 H   	    2.218214   -1.432594    1.084814
 H   	    1.248177   -0.359441    2.081152
 I   	    0.012352   -0.760800   -0.271660
 H   	   -0.918162    1.435162   -0.517947
 O   	    3.342536    1.788455    0.159469
 H   	    2.792635    0.999480    0.499465
 H   	    2.697972    2.294422   -0.346496
 O   	   -3.440437    0.530217    0.931788
 H   	   -2.732349   -0.129927    0.914134
 H   	   -3.023658    1.281539    0.485841
 F   	   -1.439931    2.231855   -0.580967

12
2TS2f (Y=F, n=2, PT) 
 C   	   -1.227036    1.348358    0.173372
 H   	   -0.901566    1.900766   -0.736641
 H   	   -0.583042    1.734752    0.994112
 I   	   -0.143563   -0.643531   -0.217344
 F   	    2.178184    1.937960   -0.526595
 H   	    1.403156    1.402671   -0.457756
 O   	   -3.957063    0.687713    0.597346
 H   	   -3.926291   -0.273345    0.545819
 H   	   -2.982025    0.948014    0.447905
 O   	    3.500652   -0.308042    1.021017
 H   	    3.386337    0.531129    0.553357
 H   	    2.622092   -0.706011    0.924671

12
2TS2g (Y=F, n=2, PT) 
 C   	    2.578623    1.082125   -0.356080
 H   	    2.386574    1.685057    0.569057
 H   	    1.994968    1.637221   -1.134280
 I   	    0.985286   -0.577586    0.057557
 F   	   -0.697058    2.356164    0.610641
 H   	   -0.060086    1.661653    0.501148
 O   	   -2.368982    0.570051   -1.038489
 H   	   -2.103145    1.352462   -0.531998
 H   	   -1.557211    0.033323   -1.005391
 O   	   -4.430507   -0.815059    0.326401
 H   	   -3.933156   -1.169203    1.070797
 H   	   -3.750423   -0.326637   -0.182405

12
2PC1a (Y=F, n=2, PT) 
 C   	    0.241536   -1.755545    0.670713
 H   	    0.391912   -1.614846    1.762203
 H   	    1.008026   -2.502861    0.371054
 I   	    1.281732    0.123867   -0.080255
 F   	   -1.283885    2.306985    0.117731
 H   	   -0.588226    1.661559    0.063434
 O   	   -3.806930    0.441093    0.146668
 H   	   -3.307825   -0.395007    0.007717
 H   	   -3.108250    1.107491    0.176133
 O   	   -2.289312   -1.870370   -0.384763
 H   	   -1.319894   -1.817450    0.026595
 H   	   -2.131862   -1.799216   -1.332690

12
2PC1b (Y=F, n=2, PT) 
 C   	    0.348408   -1.468008    0.547537
 H   	   -0.126565   -1.968916    1.418560
 H   	    0.319851   -2.224486   -0.266616
 I   	   -1.412460   -0.178938   -0.115547
 H   	   -0.129221    1.863405   -0.053258
 O   	    2.505072    0.238768    0.884929
 H   	    1.695190   -0.408694    0.763901
 H   	    2.150461    1.102496    0.640560
 O   	    4.628467   -0.558659   -0.649617
 H   	    3.889668   -0.244364   -0.068059
 H   	    4.160391   -1.041785   -1.337951
 F   	    0.415762    2.641470   -0.015650

12
2PC1c (Y=F, n=2, PT) 
 C   	    0.310578    1.338899    0.065673
 H   	    1.039205    1.600196    0.861465
 H   	    0.748871    1.564844   -0.928716
 I   	    0.367006   -0.903845    0.102384
 H   	    2.439174    1.494519   -0.278119
 O   	   -2.297962    2.160551    0.398430
 H   	   -1.300230    1.861582    0.271871
 H   	   -2.438811    2.058479    1.346278
 O   	   -3.471262   -0.166393   -0.688858
 H   	   -3.146000    0.696944   -0.349304
 H   	   -2.671629   -0.707454   -0.649941
 F   	    3.352045    1.705335   -0.418941

12
2PC1d (Y=F, n=2, PT) 
 C   	   -0.344526    0.906825    0.383315
 H   	    0.170643    1.425561    1.218049
 H   	   -0.297745    1.532967   -0.531753
 I   	    1.097751   -0.742988   -0.104863
 H   	    1.162942    2.429611    0.075940
 O   	   -2.707783   -0.335715    0.986283
 H   	   -1.806304    0.165875    0.757278
 H   	   -2.475400   -1.263798    0.874005
 O   	   -4.787979    0.348052   -0.666931
 H   	   -4.060417    0.098053   -0.042853
 H   	   -4.309876    0.746254   -1.401188
 F   	    1.718733    3.189357   -0.027383

12
2PC1e (Y=F, n=2, PT) 
 C   	   -1.740506    0.944536    0.840608
 H   	   -1.788968    0.520197    1.869192
 H   	   -2.745731    0.731976    0.409959
 I   	   -0.603377   -0.778313   -0.163509
 H   	    1.224982    0.578302   -0.869964
 O   	   -0.287395    3.342505    0.207230
 H   	   -0.812901    2.508355    0.439328
 H   	    0.536780    2.989963   -0.147587
 O   	    3.106086   -0.859909    1.028114
 H   	    3.065915   -0.135271    0.387814
 H   	    2.171263   -1.091805    1.124505
 F   	    2.024573    1.068987   -1.052631

12
2PC1f (Y=F, n=2, PT) 
 C   	   -0.842421    1.306985   -0.000013
 H   	   -0.339425    1.692126   -0.912795
 H   	   -0.336316    1.691807    0.911184
 I   	   -0.214508   -0.854857   -0.001440
 F   	    1.999706    2.390196   -0.004747
 H   	    1.125617    1.999397   -0.003150
 O   	   -3.701555    1.282056    0.005145
 H   	   -3.866468    0.333334    0.005807
 H   	   -2.687984    1.326852    0.003336
 O   	    3.528501   -0.178556    0.007901
 H   	    3.228646    0.742314    0.003759
 H   	    2.686441   -0.660057    0.006619

12
2PC1g (Y=F, n=2, PT) 
 C   	    1.216744    1.649384    0.871872
 H   	    0.360450    1.601201    1.585735
 H   	    0.947551    2.321992    0.023011
 I   	    1.038517   -0.383141   -0.134433
 F   	   -1.622344    2.470963    0.175895
 H   	   -0.727798    2.168829    0.381160
 O   	   -2.467953    0.018445   -1.153909
 H   	   -2.399365    0.888004   -0.727576
 H   	   -1.532240   -0.243175   -1.214935
 O   	   -2.542436   -1.946498    1.006663
 H   	   -1.591332   -1.841186    1.143496
 H   	   -2.714931   -1.299746    0.297736

12
2PC1h (Y=F, n=2, PT) 
 C   	   -2.177002   -0.002406    1.534339
 H   	   -2.804289   -0.873066    1.211157
 H   	   -2.803345    0.870047    1.214157
 I   	   -0.781051   -0.000108   -0.323291
 F   	    2.213011    0.001406    1.056938
 H   	    1.298097    0.000422    0.756650
 O   	    1.997175   -2.748971   -0.271381
 H   	    1.090084   -2.448435   -0.426807
 H   	    2.375268   -2.001872    0.212967
 O   	    1.993633    2.750004   -0.270964
 H   	    2.371587    2.002902    0.213526
 H   	    1.086720    2.449234   -0.426917

12
2PC2a (Y=F, n=2, PT) 
 C   	    1.592982    0.252998    1.326075
 H   	    1.025762   -0.362381    2.058962
 H   	    1.387354    1.304202    1.627545
 I   	    0.132652    0.119218   -0.428934
 F   	   -2.857481    1.278334    0.504404
 H   	   -1.968887    1.029148    0.250750
 O   	    4.141166   -0.517720    0.329205
 H   	    3.936881   -0.723762   -0.588999
 H   	    3.232046   -0.241467    0.703013
 O   	   -3.239282   -1.714195    0.361494
 H   	   -3.410078   -0.769305    0.484347
 H   	   -2.289274   -1.722679    0.176205

12
2PC2b (Y=F, n=2, PT) 
 C   	    0.544712    1.636353    0.348276
 H   	   -0.054198    2.356832   -0.247131
 H   	    0.203803    1.768513    1.395951
 I   	   -0.551632   -0.278129   -0.166367
 H   	   -2.930959    0.096893    0.225272
 O   	    3.198956    1.251729   -0.122027
 H   	    2.157751    1.408112    0.057499
 H   	    3.272951    1.322199   -1.080323
 O   	    3.341684   -1.479703    0.430801
 H   	    3.370278   -0.508192    0.262275
 H   	    2.394136   -1.660427    0.411101
 F   	   -3.863405    0.218066    0.359217

12
2PC2d (Y=F, n=2, PT) 
 C   	   -0.714516    0.854941    0.876551
 H   	   -0.213801    1.025075    1.851687
 H   	   -0.585105    1.799287    0.308560
 I   	    0.860254   -0.416255   -0.140773
 H   	    2.979726    0.789468   -0.054498
 O   	   -3.056034   -0.503719    0.786525
 H   	   -2.123109    0.035288    0.821329
 H   	   -2.816017   -1.345725    0.384660
 O   	   -4.970265    0.746421   -0.709200
 H   	   -4.302580    0.279806   -0.141999
 H   	   -4.422348    1.333017   -1.240223
 F   	    3.820806    1.230449   -0.038496

12
2PC2g (Y=F, n=2, PT) 
 C   	   -2.705673    0.013327    1.292343
 H   	   -3.062531    0.992679    0.882527
 H   	   -2.040011    0.336815    2.132560
 I   	   -1.030264   -0.340866   -0.271261
 F   	    0.930246    2.317600   -0.551098
 H   	    0.282746    1.605713   -0.528569
 O   	    2.392268    0.377877    1.098467
 H   	    2.170969    1.189195    0.615270
 H   	    1.562026   -0.122699    1.035318
 O   	    4.556041   -1.003987   -0.099398
 H   	    4.135269   -1.343875   -0.895621
 H   	    3.830855   -0.521423    0.348626

12
2PC2h (Y=F, n=2, PT) 
 C   	   -2.371558    0.000354    1.355771
 H   	   -1.961852    0.871397    1.927746
 H   	   -1.963161   -0.871738    1.927084
 I   	   -0.776874   -0.000189   -0.324822
 F   	    2.293693    0.000971    0.870329
 H   	    1.373740    0.000109    0.573181
 O   	    1.911768   -2.849067   -0.181146
 H   	    1.019444   -2.512346   -0.348908
 H   	    2.346609   -2.078822    0.210241
 O   	    1.911243    2.848848   -0.181726
 H   	    2.343193    2.078189    0.212123
 H   	    1.018369    2.514131   -0.350489

7
Cl-(H2O)2
 O                 -1.13492900    1.57844800    0.09173400
 O                 -1.51006700   -1.46416100   -0.01072800
 H                 -0.26178800    1.11412500    0.18773000
 H                 -1.16317500    1.73493700   -0.85844100
 H                 -0.53792100   -1.35281000   -0.03661600
 H                 -1.78040900   -0.54132000    0.10865100
 Cl                 1.46489800   -0.10995400   -0.00290400

5
CH3I
 C                  0.00000000    0.00000000   -1.82118500
 H                  0.00000000    1.04197800   -2.15660400
 H                 -0.90238000   -0.52098900   -2.15660400
 H                  0.90238000   -0.52098900   -2.15660400
 I                  0.00000000    0.00000000    0.32824400

12
2RCa (Y=Cl, n=2, PT) 
 C   	   -0.021538   -0.006460    0.017797
 O   	   -2.882735   -1.179881    1.540037
 H   	   -0.328591   -0.470767    0.959058
 H   	   -0.344116   -0.601426   -0.841346
 H   	   -0.383665    1.022445   -0.054173
 H   	   -3.780855   -1.334627    1.850118
 H   	   -2.961342   -0.299090    1.084990
 O   	   -2.786279   -1.511950   -1.496459
 H   	   -2.773107   -1.805012   -0.572743
 H   	   -2.978688   -0.560457   -1.373215
 I   	    2.154291    0.033647    0.006306
 Cl  	   -3.243867    1.402296   -0.108372

12
2RCb (Y=Cl, n=2, PT) 
 C   	    0.091648   -0.406753   -0.153176
 I   	    2.215488    0.049952    0.074885
 O   	   -2.543003    1.461267   -1.444010
 H   	   -0.296348   -0.665676    0.834009
 H   	    0.015333   -1.257301   -0.834157
 H   	   -0.394792    0.484295   -0.561288
 H   	   -2.996271    1.808752   -0.660809
 H   	   -2.674156    0.500570   -1.306205
 O   	   -3.938937    1.244167    1.262289
 H   	   -3.230959    1.274657    1.914588
 H   	   -3.808153    0.350267    0.855510
 Cl  	   -3.101757   -1.432117   -0.108100

12
2RCc (Y=Cl, n=2, PT) 
 C   	   -0.077814   -0.000002   -0.180440
 H   	   -0.434691    0.907833    0.314708
 H   	   -0.434659   -0.907872    0.314665
 H   	   -0.334948    0.000025   -1.242314
 I   	    2.098567    0.000022   -0.040147
 H   	   -2.759224    1.720300    0.248500
 O   	   -2.416704    2.422042    0.854464
 H   	   -2.829249    2.183571    1.690975
 H   	   -2.759063   -1.720381    0.248511
 O   	   -2.416427   -2.422037    0.854505
 H   	   -2.828934   -2.183538    1.691026
 Cl  	   -3.512431   -0.000066   -0.807494

12
2RCd (Y=Cl, n=2, PT) 
 C   	    0.256443   -0.777495   -0.052258
 O   	    3.089786    1.560115    0.036151
 H   	    0.736145   -0.333541    0.821173
 H   	    0.664764   -0.375375   -0.981057
 H   	    0.303744   -1.867135   -0.027319
 H   	    3.496366    1.702563    0.897050
 H   	    3.177170    0.572308   -0.079082
 O   	    0.669872    3.001205   -0.102205
 H   	   -0.041317    2.351289   -0.058480
 H   	    1.491154    2.464910   -0.085922
 I   	   -1.864604   -0.212169    0.015013
 Cl  	    3.375299   -1.476213   -0.025886

12
2TS1a (Y=Cl, n=2, PT) 
 C   	    0.342519   -1.169934    1.222462
 H   	    0.591166   -0.615127    2.152085
 H   	    0.952823   -2.095725    1.275753
 I   	    1.601752    0.012898   -0.258074
 H   	   -0.783489    1.033089    0.358807
 O   	   -3.693872   -0.633946   -1.399727
 H   	   -3.153001   -1.150306   -0.756637
 H   	   -3.349414    0.258641   -1.281529
 O   	   -2.218328   -1.909568    0.586504
 H   	   -1.235667   -1.569475    0.769187
 H   	   -2.699169   -1.605728    1.364525
 Cl  	   -1.763154    1.907573    0.527454

12
2TS1b (Y=Cl, n=2, PT) 
 C   	   -0.436730   -0.983838    0.657528
 H   	   -0.351788   -2.090666    0.633642
 H   	   -0.331068   -0.715235    1.729838
 I   	    1.658247   -0.444050   -0.060115
 H   	   -0.130220    1.506056    0.102219
 O   	   -2.589952   -0.250223   -0.886099
 H   	   -1.733697   -0.490073   -0.322790
 H   	   -2.618785    0.712574   -0.843721
 O   	   -4.856202   -1.356376    0.194185
 H   	   -4.056690   -0.956986   -0.234065
 H   	   -4.534812   -1.581175    1.073061
 Cl  	   -0.702377    2.700350    0.155180

12
2TS1c (Y=Cl, n=2, PT) 
 C   	    0.789406    0.112725    0.038468
 H   	    1.305218   -0.474425    0.833315
 H   	    1.199841   -0.259426   -0.928069
 I   	   -1.174020   -0.985902    0.029519
 H   	    2.920013   -0.074491   -0.074632
 O   	    0.305271    2.808783    0.332768
 H   	    0.503445    1.782888    0.218223
 H   	    0.312807    2.929629    1.288674
 O   	   -2.411325    2.774095   -0.403000
 H   	   -1.460136    2.880978   -0.175684
 H   	   -2.507146    1.812694   -0.399548
 Cl  	    4.238883   -0.099083   -0.117396

12
2TS1d (Y=Cl, n=2, PT) 
 C   	    0.203118   -0.098466    0.157437
 H   	    0.307925   -0.789541    1.023821
 H   	    0.443036   -0.698389   -0.752650
 I   	   -2.035002   -0.079431   -0.035705
 H   	    1.892687   -1.391889    0.035453
 O   	    1.335883    2.387278    0.308591
 H   	    0.862908    1.441945    0.266270
 H   	    0.891384    2.892361   -0.380722
 O   	    4.001774    1.824542   -0.244458
 H   	    3.067551    2.078533   -0.051229
 H   	    3.969790    0.861050   -0.231188
 Cl  	    3.088227   -1.958119    0.030876

12
2TS1e (Y=Cl, n=2, PT) 
 C   	    0.239623    1.994134   -0.063090
 H   	    0.956514    2.500247   -0.747824
 H   	    0.504827    2.387055    0.943861
 I   	    1.328860   -0.026740    0.103283
 H   	   -1.153283   -0.188732    0.704288
 O   	   -2.405100    2.342347   -1.119868
 H   	   -1.479811    2.159809   -0.752019
 H   	   -2.927078    1.636352   -0.722552
 O   	   -0.831447   -2.797461   -1.381854
 H   	   -1.541474   -2.458600   -0.821112
 H   	   -0.138013   -2.130811   -1.253411
 Cl  	   -2.364508   -0.635999    1.033359

12
2TS1f (Y=Cl, n=2, PT) 
 C   	    0.514613    0.730329   -0.000097
 H   	    0.930249    0.200770   -0.890817
 H   	    0.930385    0.200839    0.890601
 I   	   -1.539673   -0.218985    0.000107
 H   	    2.592291    0.355655   -0.000136
 O   	    0.024406    3.545810   -0.000166
 H   	   -0.938505    3.545101   -0.000078
 H   	    0.243604    2.554153   -0.000146
 O   	    0.861748   -3.065416    0.000036
 H   	    1.561279   -2.400678   -0.000076
 H   	    0.056967   -2.520443    0.000083
 Cl  	    3.885263    0.085040   -0.000204

12
2TS1g (Y=Cl, n=2, PT) 
 C   	   -0.759849   -1.327292   -0.283401
 H   	   -1.087767   -0.424110   -0.871787
 H   	   -1.119479   -1.118928    0.759257
 I   	    1.407415   -0.649364    0.023073
 H   	   -2.724877   -0.645718   -0.269487
 O   	   -0.584953    2.071939    1.332710
 H   	   -1.358276    1.617195    0.973626
 H   	    0.102755    1.384342    1.262522
 O   	    0.925844    3.179113   -0.961320
 H   	    1.299677    2.297386   -1.099851
 H   	    0.331709    3.025862   -0.206558
 Cl  	   -4.012044   -0.339083   -0.178899

12
2TS1h (Y=Cl, n=2, PT) 
 C   	   -1.261570    0.000192    2.096219
 H   	   -1.958842   -0.872803    2.174302
 H   	   -1.960284    0.872057    2.174016
 I   	   -1.100202   -0.000061   -0.231641
 H   	    1.173904    0.000244    0.592381
 O   	    1.320009   -2.857970   -1.008954
 H   	    0.503655   -2.345255   -0.900137
 H   	    1.967542   -2.305364   -0.551782
 O   	    1.319683    2.858027   -1.009056
 H   	    1.967326    2.305561   -0.551873
 H   	    0.503403    2.345216   -0.900115
 Cl  	    2.503875    0.000117    0.812175

12
2TS2a (Y=Cl, n=2, PT) 
 C   	    0.464202   -1.472279    1.133891
 H   	   -0.043563   -2.403408    1.464639
 H   	    0.402327   -0.786904    2.005344
 I   	   -1.213177   -0.596588   -0.131611
 H   	   -0.617549    1.726061   -0.001498
 O   	    4.287342    0.617160   -0.011134
 H   	    3.750638   -0.203860   -0.143563
 H   	    3.618179    1.276390    0.201170
 O   	    2.697154   -1.595496   -0.418925
 H   	    1.824546   -1.547992    0.192339
 H   	    2.346884   -1.522380   -1.313527
 Cl  	   -0.332015    3.043626    0.071037

12
2TS2b (Y=Cl, n=2, PT) 
 C   	    1.050446   -0.856480    0.964716
 H   	    0.695524   -0.516885    1.959643
 H   	    1.239365   -1.944714    1.078716
 I   	   -0.936532   -0.960210   -0.124275
 H   	   -1.738506    1.291156    0.031335
 O   	    2.853452    0.581157   -0.427090
 H   	    2.115726    0.011954    0.124729
 H   	    2.385363    1.375653   -0.704145
 O   	    5.503254    0.882505    0.078691
 H   	    5.837864    0.237072   -0.551466
 H   	    4.519937    0.807225   -0.034994
 Cl  	   -2.269142    2.532898    0.098922

12
2TS2c (Y=Cl, n=2, PT) 
 C   	    0.112996    1.396261   -0.117462
 H   	   -0.617314    1.645928   -0.915303
 H   	   -0.393893    1.606047    0.847077
 I   	    0.003982   -0.869626   -0.155631
 H   	   -2.321269    0.570523    0.155257
 O   	    2.731520    2.138957   -0.356419
 H   	    1.712442    1.858491   -0.267189
 H   	    2.912240    2.017308   -1.295225
 O   	    3.854019   -0.126166    0.861166
 H   	    3.532945    0.718021    0.468373
 H   	    3.063414   -0.678804    0.818201
 Cl  	   -3.615407    0.816045    0.300238

12
2TS2d (Y=Cl, n=2, PT) 
 C   	   -0.506675    0.823726    0.509683
 H   	    0.136085    1.122333    1.363021
 H   	   -0.230324    1.480125   -0.341104
 I   	    0.501437   -1.110260   -0.113825
 H   	    1.995435    1.206795    0.048946
 O   	   -3.112937    0.210353    0.970928
 H   	   -2.089471    0.464216    0.792791
 H   	   -3.135820   -0.739286    0.810567
 O   	   -4.851272    1.497370   -0.705315
 H   	   -4.247084    1.032941   -0.070401
 H   	   -4.251115    1.769436   -1.406813
 Cl  	    3.058815    1.994298   -0.020430

12
2TS2e (Y=Cl, n=2, PT) 
 C   	    1.933231   -0.326415    1.182590
 H   	    2.427624   -1.324513    1.199276
 H   	    1.289697   -0.327460    2.090609
 I   	    0.318278   -0.821949   -0.364482
 H   	   -1.016916    1.103413   -0.272878
 O   	    3.409032    1.952460    0.328532
 H   	    2.883376    1.134537    0.633004
 H   	    2.762981    2.436137   -0.196919
 O   	   -3.232816   -0.981245    1.006709
 H   	   -2.329059   -1.264248    0.796571
 H   	   -3.206938   -0.039605    0.789546
 Cl  	   -1.922861    2.119635   -0.205831

12
2TS2f (Y=Cl, n=2, PT) 
 C   	   -1.180275    1.352687    0.402301
 H   	   -0.739702    1.981867   -0.402867
 H   	   -0.495665    1.464507    1.271588
 I   	   -0.493836   -0.708531   -0.335985
 H   	    1.396915    1.115042   -0.222087
 O   	   -3.996078    1.169892    0.738893
 H   	   -4.146362    0.239396    0.541761
 H   	   -2.986671    1.259071    0.624716
 O   	    2.863415   -1.552918    1.240063
 H   	    3.158640   -0.687997    0.926962
 H   	    1.933275   -1.562068    0.960831
 Cl  	    2.599756    1.687670   -0.243480

12
2TS2g (Y=Cl, n=2, PT) 
 C   	   -2.611040    0.745129    0.649567
 H   	   -2.499352    1.492381   -0.177493
 H   	   -1.987056    1.186281    1.467703
 I   	   -1.028530   -0.780183   -0.128742
 H   	   -0.156856    1.601831   -0.231292
 O   	    2.304387   -0.011461    1.180352
 H   	    2.197493    0.895810    0.862061
 H   	    1.431439   -0.401116    0.982181
 O   	    4.288330   -1.342672   -0.356888
 H   	    3.781121   -1.550576   -1.148394
 H   	    3.633735   -0.889728    0.213354
 Cl  	    0.649179    2.669242   -0.331171

12
2PC1a (Y=Cl, n=2, PT) 
 C   	   -0.627854    1.829699   -0.759516
 H   	   -1.515869    2.471385   -0.571631
 H   	   -0.674228    1.586993   -1.842208
 I   	   -1.434947   -0.121492    0.082270
 H   	    0.551423   -1.436444   -0.001237
 O   	    3.849698    0.721312   -0.167446
 H   	    3.127054    1.366630    0.013409
 H   	    3.379093   -0.119882   -0.213319
 O   	    1.747219    2.448963    0.459254
 H   	    0.838491    2.198219   -0.016293
 H   	    1.569726    2.267880    1.388778
 Cl  	    1.633427   -2.249183   -0.052656

12
2PC1b (Y=Cl, n=2, PT) 
 C   	    0.348131   -1.735660    0.474316
 H   	   -0.100333   -2.283345    1.330551
 H   	    0.326203   -2.456048   -0.371519
 I   	   -1.442034   -0.463170   -0.103802
 H   	   -0.365688    1.625314   -0.052316
 O   	    2.543397   -0.110548    0.892400
 H   	    1.705793   -0.716879    0.734599
 H   	    2.231720    0.778569    0.684910
 O   	    4.680756   -0.906392   -0.629417
 H   	    3.936876   -0.599360   -0.051439
 H   	    4.217668   -1.318389   -1.365621
 Cl  	    0.270210    2.827508   -0.021025

12
2PC1c (Y=Cl, n=2, PT) 
 C   	   -0.211070    1.175228   -0.124748
 H   	   -0.928304    1.285921   -0.962968
 H   	   -0.729520    1.338314    0.841353
 I   	    0.180040   -1.024764   -0.105872
 H   	   -2.320896    0.887097    0.106756
 O   	    2.201237    2.509048   -0.370857
 H   	    1.285171    2.018791   -0.274849
 H   	    2.383008    2.449792   -1.315367
 O   	    3.789616    0.442048    0.730712
 H   	    3.308900    1.228267    0.390475
 H   	    3.109679   -0.242634    0.679545
 Cl  	   -3.665329    0.863930    0.236232

12
2PC1d (Y=Cl, n=2, PT) 
 C   	   -0.315416    0.731143    0.401318
 H   	    0.316181    1.058264    1.251219
 H   	   -0.081119    1.331531   -0.500434
 I   	    0.545278   -1.269588   -0.107290
 H   	    1.581982    1.696813    0.125365
 O   	   -2.961438    0.247126    0.969495
 H   	   -1.955149    0.461049    0.758942
 H   	   -3.016067   -0.703190    0.821314
 O   	   -4.727848    1.584246   -0.658759
 H   	   -4.114613    1.106910   -0.045908
 H   	   -4.145135    1.853041   -1.376026
 Cl  	    2.701233    2.437995   -0.014229

12
2PC1e (Y=Cl, n=2, PT) 
 C   	   -1.755051    1.256156    0.816900
 H   	   -2.018725    0.760005    1.777990
 H   	   -2.725257    1.344195    0.277136
 I   	   -0.954641   -0.579440   -0.286190
 H   	    1.206538    0.174772   -0.604101
 O   	    0.189422    3.369320    0.661149
 H   	   -0.497408    2.628436    0.718473
 H   	    0.981759    2.908234    0.362712
 O   	    2.024082   -2.179050    1.523259
 H   	    2.502573   -1.486972    1.046867
 H   	    1.100541   -1.959205    1.328366
 Cl  	    2.521660    0.545987   -0.712707

12
2PC1f (Y=Cl, n=2, PT) 
 C   	   -0.762554    1.325391    0.000264
 H   	   -0.209412    1.606753   -0.917091
 H   	   -0.209143    1.606332    0.917584
 I   	   -0.662231   -0.903531   -0.000281
 H   	    1.247540    1.562465   -0.000132
 O   	   -3.567405    1.953799    0.000779
 H   	   -3.939835    1.065777    0.000832
 H   	   -2.572871    1.772175    0.000662
 O   	    3.068510   -1.597209    0.001280
 H   	    3.193683   -0.637791    0.000855
 H   	    2.100379   -1.670085    0.000581
 Cl  	    2.591434    1.869203   -0.000381

12
2PC1h (Y=Cl, n=2, PT) 
 C   	   -2.070481   -0.000053    1.774215
 H   	   -2.737482   -0.874599    1.562246
 H   	   -2.740940    0.871238    1.559752
 I   	   -0.989956   -0.000757   -0.268374
 H   	    1.145163    0.001013    0.460968
 O   	    1.366919   -3.019671   -0.720439
 H   	    0.530355   -2.532505   -0.679706
 H   	    1.982429   -2.402441   -0.302321
 O   	    1.361692    3.020995   -0.721065
 H   	    1.979193    2.405459   -0.303397
 H   	    0.526639    2.531187   -0.680537
 Cl  	    2.492724    0.001794    0.793739

12
2PC2a (Y=Cl, n=2, PT) 
 C   	   -1.004591    0.851961    0.837331
 H   	   -0.487103    1.014045    1.805113
 H   	   -0.803257    1.763082    0.236887
 I   	    0.453346   -0.574008   -0.137794
 H   	    2.614319    0.387029   -0.055693
 O   	   -3.455337   -0.330046    0.807127
 H   	   -2.491843    0.133973    0.817934
 H   	   -3.283366   -1.199264    0.429145
 O   	   -5.287688    1.024211   -0.711064
 H   	   -4.651733    0.524671   -0.137297
 H   	   -4.703961    1.563786   -1.253657
 Cl  	    3.867728    0.915883   -0.019520

12
2PC2c (Y=Cl, n=2, PT) 
 C   	    0.855618    1.637540    0.313740
 H   	    0.261044    2.333732   -0.313865
 H   	    0.477813    1.778249    1.347460
 I   	   -0.171210   -0.307835   -0.204246
 H   	   -2.499666   -0.010045    0.097636
 O   	    3.540082    1.307775   -0.062741
 H   	    2.495147    1.441456    0.079448
 H   	    3.646322    1.380190   -1.017803
 O   	    3.749544   -1.415991    0.515428
 H   	    3.750990   -0.445688    0.339681
 H   	    2.809331   -1.628353    0.476823
 Cl  	   -3.842211    0.147424    0.253632

12
2PC2e (Y=Cl, n=2, PT) 
 C   	    1.777008    0.516542    1.278725
 H   	    1.242269   -0.042165    2.077934
 H   	    1.481904    1.578208    1.431637
 I   	    0.396628    0.030004   -0.465915
 H   	   -1.749163    0.729211    0.008228
 O   	    4.425008   -0.153857    0.465158
 H   	    4.273715   -0.547518   -0.400510
 H   	    3.482883    0.087973    0.768376
 O   	   -2.426186   -2.430247    0.459250
 H   	   -2.913449   -1.596326    0.505445
 H   	   -1.522526   -2.129638    0.280185
 Cl  	   -3.057033    1.053155    0.291446

12
2PC2g (Y=Cl, n=2, PT) 
 C   	   -2.769212   -0.522129    1.277163
 H   	   -3.206429    0.491112    1.090989
 H   	   -2.117251   -0.347014    2.169312
 I   	   -1.120557   -0.424887   -0.323004
 H   	    0.113733    1.446582   -0.219638
 O   	    2.297126   -0.354900    1.169777
 H   	    2.230752    0.583891    0.939163
 H   	    1.408980   -0.684339    0.951195
 O   	    4.366778   -1.660369   -0.269786
 H   	    3.975703   -1.711949   -1.147795
 H   	    3.670568   -1.221955    0.260606
 Cl  	    0.977500    2.542211   -0.105148

12
2PC2h (Y=Cl, n=2, PT) 
 C   	    2.433434    0.000992    1.500984
 H   	    1.997470   -0.872710    2.046976
 H   	    1.996967    0.874610    2.046709
 I   	    0.974254    0.000308   -0.271781
 H   	   -1.163099   -0.000251    0.334099
 O   	   -1.323820    3.104111   -0.553178
 H   	   -0.495101    2.602411   -0.559629
 H   	   -1.953329    2.454550   -0.211550
 O   	   -1.320985   -3.105281   -0.552933
 H   	   -1.951304   -2.455981   -0.212317
 H   	   -0.492702   -2.602853   -0.559213
 Cl  	   -2.530385   -0.000748    0.668371

HCl
 E -460.764061834 Hartree
 H -460.754108 Hartree
 G -460.775317 Hartree
2 
 Cl                 0.00000000    0.00000000    0.07206700
 H                  0.00000000    0.00000000   -1.22513300

CH2I-
 E -50.6433881459 Hartree
 H -50.617962 Hartree
 G -50.647961 Hartree
4
 C                 -0.02276600    2.02061900    0.00000000
 H                  0.67159600    2.15146900    0.87104600
 H                  0.67159600    2.15146900   -0.87104600
 I                 -0.02276600   -0.30993700    0.00000000

H2O
 E -76.4186151186 Hartree
 H -76.393425 Hartree
 G -76.414854 Hartree
3
 O                  0.00000000    0.00000000    0.11810800
 H                  0.00000000    0.76144500   -0.47243100
 H                  0.00000000   -0.76144500   -0.47243100

HCl(H2O)
 E -537.192551398 Hartree
 H -537.155443 Hartree
 G -537.187146 Hartree
5
 H                  0.12767300    0.00011300    0.06839500
 O                  1.94298900   -0.00002800    0.09760500
 H                  2.30664100   -0.76570300   -0.36284000
 H                  2.30631400    0.76593600   -0.36271200
 Cl                -1.19320800   -0.00000700   -0.00727500

CH2I-(H2O)
 E -127.093252326 Hartree
 H -127.040974 Hartree
 G -127.079266 Hartree
7
 C                  1.09354300    1.22971300   -0.00020000
 H                  0.83899500    1.86124100    0.88069200
 H                  0.83596200    1.86524100   -0.87730000
 I                 -0.76055400   -0.11698400   -0.00001400
 O                  3.33140500   -0.46913300   -0.00027800
 H                  2.89687600   -1.32885200    0.00172800
 H                  2.52505200    0.17728900   -0.00093900

HCl(H2O)2
 E -613.624619173 Hartree
 H -613.559764 Hartree
 G -613.598482 Hartree
8
 H                  0.54921300   -0.69633600    0.03338600
 O                 -0.86626200   -1.54498400    0.09252000
 H                 -1.44835600   -0.76130000    0.02001600
 H                 -1.02999200   -2.07011900   -0.69927400
 Cl                 1.52040800    0.24608600   -0.00962000
 O                 -1.74501600    1.08363300    0.07056400
 H                 -2.20713900    1.66011000   -0.54733500
 H                 -0.82043100    1.37499700    0.05207400

CH2I-(H2O)2
 E -203.544160899 Hartree
 H -203.464781 Hartree
 G -203.513216 Hartree
10
 C                  0.44377100    0.92165200    0.14546900
 H                  0.40074300    1.48418400    1.08591800
 H                  0.49790400    1.60373900   -0.71132100
 I                 -1.49800100   -0.06282100   -0.02634000
 O                  2.76387300   -0.79060900    0.20482500
 H                  2.73585300   -1.64375900   -0.24354700
 H                  1.26018700    0.13846300    0.13671700
 O                  5.02249900    0.31546200   -0.23698800
 H                  4.09001800   -0.14242900   -0.09541900
 H                  5.45577800    0.16058400    0.60816800

7
Br-(H2O)2
 O                  1.80281000    1.54350400   -0.08852200
 O                  2.11452900   -1.47777600    0.00958700
 H                  0.90113300    1.15942200   -0.22015900
 H                  1.80766500    1.69233900    0.86367800
 H                  1.14147700   -1.41837600    0.03680400
 H                  2.34246100   -0.54134500   -0.10035600
 Br                -1.07232700   -0.04051000    0.00147200

12
2RCa (Y=Br, n=2, PT) 
 C   	   -0.546119    0.165717    0.041369
 H   	   -0.283886    0.783221   -0.822632
 H   	   -0.306678    0.675377    0.978864
 H   	   -0.067007   -0.815722   -0.011148
 I   	   -2.700759   -0.127635    0.008361
 H   	    2.310724    1.134403   -1.449356
 Br  	    2.986137   -0.926701   -0.037490
 H   	    2.367697    0.943666    1.117392
 O   	    1.950985    2.037653   -1.527600
 O   	    2.164348    1.840813    1.484158
 H   	    1.924045    2.298713   -0.593478
 H   	    3.034559    2.157471    1.748709

12
2RCb (Y=Br, n=2, PT) 
 C   	   -0.584799   -0.268516    0.170562
 I   	   -2.740062   -0.024935   -0.074019
 O   	    1.778816    1.933116    1.488001
 H   	   -0.163468   -0.479855   -0.814611
 H   	   -0.430497   -1.112832    0.846625
 H   	   -0.193412    0.663582    0.589808
 H   	    2.157481    2.326082    0.685586
 H   	    2.068505    1.006806    1.384227
 O   	    3.110266    2.060517   -1.224203
 H   	    2.386860    1.967382   -1.853790
 H   	    3.209416    1.138242   -0.886841
 Br  	    2.873845   -0.986452    0.023949

12
2RCc (Y=Br, n=2, PT) 
 C   	    0.503465    0.000310   -0.082931
 H   	    0.182512    0.908305    0.436287
 H   	    0.182248   -0.907791    0.435940
 H   	    0.172102    0.000552   -1.124320
 I   	    2.682424    0.000010   -0.096576
 H   	   -2.119564    1.831665    0.552127
 O   	   -1.689499    2.487904    1.146552
 H   	   -2.032598    2.229697    2.008534
 H   	   -2.118899   -1.831591    0.552275
 O   	   -1.688842   -2.487804    1.146628
 H   	   -2.032550   -2.230125    2.008526
 Br  	   -3.154165   -0.000111   -0.502819

12
2RCd (Y=Br, n=2, PT) 
 C   	   -0.198077   -0.602889   -0.019356
 O   	    2.110178    2.312621    0.033911
 H   	    0.188750   -0.035506    0.828836
 H   	    0.148754   -0.189512   -0.968315
 H   	    0.034728   -1.665601    0.066829
 H   	    2.470145    2.514736    0.903979
 H   	    2.416434    1.380357   -0.107009
 O   	   -0.572562    3.223163   -0.099887
 H   	   -1.135770    2.440481   -0.072861
 H   	    0.339606    2.866766   -0.091369
 I   	   -2.382816   -0.405270    0.011428
 Br  	    3.163262   -0.757182   -0.014909

12
2TS1a (Y=Br, n=2, PT) 
 C   	   -0.871668    1.097813    1.366676
 H   	   -0.966453    0.372929    2.202796
 H   	   -1.647882    1.865080    1.569480
 I   	   -1.939134   -0.079418   -0.261465
 H   	    0.630827   -0.634127    0.171565
 O   	    2.981989    2.055413   -1.442613
 H   	    2.401222    2.262372   -0.672381
 H   	    2.869723    1.102330   -1.531778
 O   	    1.456021    2.448961    0.847827
 H   	    0.572998    1.885817    0.974012
 H   	    2.048659    2.070533    1.507001
 Br  	    1.902599   -1.352504    0.177005

12
2TS1b (Y=Br, n=2, PT) 
 C   	   -0.052234   -1.415344    0.673684
 H   	    0.233114   -2.488060    0.701630
 H   	   -0.012165   -1.084159    1.732729
 I   	    1.917362   -0.535424   -0.058390
 H   	   -0.217531    1.041114    0.049532
 O   	   -2.291707   -1.215907   -0.908045
 H   	   -1.409863   -1.239725   -0.334534
 H   	   -2.538976   -0.284083   -0.895953
 O   	   -4.255780   -2.772236    0.213803
 H   	   -3.566007   -2.215920   -0.229270
 H   	   -3.887954   -2.904052    1.093330
 Br  	   -1.072214    2.227130    0.071115

12
2TS1c (Y=Br, n=2, PT) 
 C   	    0.092777    0.111527    0.056106
 H   	    0.601281   -0.481721    0.851034
 H   	    0.508676   -0.257708   -0.908940
 I   	   -1.874929   -0.985327    0.028259
 H   	    2.239712   -0.060847   -0.030736
 O   	   -0.391819    2.806760    0.359932
 H   	   -0.193273    1.781548    0.242386
 H   	   -0.404974    2.920774    1.316617
 O   	   -3.093969    2.777467   -0.429580
 H   	   -2.147275    2.882692   -0.183705
 H   	   -3.191514    1.816221   -0.428134
 Br  	    3.693951   -0.049189   -0.061019

12
2TS1d (Y=Br, n=2, PT) 
 C   	   -0.343551    0.120949    0.174022
 H   	   -0.121949   -0.544499    1.037899
 H   	    0.007326   -0.422976   -0.735446
 I   	   -2.549044   -0.267715   -0.039708
 H   	    1.583246   -0.807086    0.021711
 O   	    0.258396    2.785882    0.337318
 H   	   -0.002855    1.762129    0.289810
 H   	   -0.311895    3.194517   -0.322622
 O   	    2.964630    2.902000   -0.264945
 H   	    1.999703    2.911376   -0.054315
 H   	    3.175338    1.961329   -0.266177
 Br  	    3.001357   -1.145562    0.014586

12
2TS1e (Y=Br, n=2, PT) 
 C   	   -0.899286    1.981262   -0.045649
 H   	   -1.785396    2.447083    0.440760
 H   	   -1.006568    2.252776   -1.119540
 I   	   -1.707054   -0.168271   -0.192187
 H   	    0.832542    0.019260   -0.424073
 O   	    1.394667    2.782014    1.478559
 H   	    0.602189    2.436567    0.952211
 H   	    2.095397    2.172904    1.220336
 O   	    0.477119   -2.527963    1.852785
 H   	    1.243307   -2.159385    1.394336
 H   	   -0.240991   -1.952239    1.544251
 Br  	    2.261566   -0.291960   -0.577120

12
2TS1f (Y=Br, n=2, PT) 
 C   	    0.103732    0.708536    0.000032
 H   	   -0.296364    0.167015    0.890630
 H   	   -0.296483    0.167076   -0.890551
 I   	    2.187489   -0.183781   -0.000140
 H   	   -1.976379    0.285183    0.000110
 O   	    0.523812    3.536020    0.000111
 H   	    1.486476    3.558116    0.000050
 H   	    0.328408    2.539709    0.000085
 O   	   -0.081547   -3.121292   -0.000077
 H   	   -0.802733   -2.480212   -0.000010
 H   	    0.703915   -2.548501   -0.000112
 Br  	   -3.406980    0.013799    0.000192

12
2TS1g (Y=Br, n=2, PT) 
 C   	   -0.017356   -1.343319    0.045969
 H   	   -0.427635   -0.557601   -0.655608
 H   	   -0.301814   -0.980796    1.067412
 I   	    2.137961   -0.575692    0.003444
 H   	   -1.954365   -0.632379   -0.210219
 O   	   -0.575952    2.038921    1.111076
 H   	   -1.459630    1.824230    0.786067
 H   	   -0.097157    1.197892    1.003011
 O   	    1.423142    3.207949   -0.731536
 H   	    1.872821    2.350777   -0.772743
 H   	    0.681212    3.014988   -0.133627
 Br  	   -3.379965   -0.274871   -0.130827

12
2TS1h (Y=Br, n=2, PT) 
 C   	    1.275263    0.000140    2.190394
 H   	    1.945492    0.872741    2.398650
 H   	    1.945074   -0.872756    2.398753
 I   	    1.554115   -0.000063   -0.126836
 H   	   -0.803712   -0.000008    0.366127
 O   	   -0.647270    2.886318   -1.328537
 H   	    0.115775    2.343753   -1.073955
 H   	   -1.387547    2.370238   -0.983149
 O   	   -0.647581   -2.886235   -1.328467
 H   	   -1.387771   -2.369976   -0.983158
 H   	    0.115553   -2.343772   -1.073936
 Br  	   -2.291534    0.000046    0.393904

12
2TS2a (Y=Br, n=2, PT) 
 C   	    1.925707   -0.027329    1.219376
 H   	    2.616730   -0.780692    1.654519
 H   	    1.156290    0.140309    2.002578
 I   	    0.738353   -1.403267   -0.152777
 H   	   -1.314912   -0.257056   -0.041255
 O   	    1.107126    4.163436   -0.117071
 H   	    1.767609    3.428817   -0.167233
 H   	    0.281870    3.696866    0.052977
 O   	    2.857312    2.036509   -0.300730
 H   	    2.499352    1.232048    0.295495
 H   	    2.781024    1.698643   -1.199821
 Br  	   -2.634012    0.450819    0.043602

12
2TS2b (Y=Br, n=2, PT) 
 C   	    1.653089   -0.680018    1.045653
 H   	    1.130727   -0.334927    1.962017
 H   	    2.108068   -1.654763    1.321736
 I   	   -0.131118   -1.451812   -0.125747
 H   	   -1.586836    0.384927   -0.014082
 O   	    3.118607    1.024631   -0.446605
 H   	    2.521394    0.345549    0.141815
 H   	    2.482150    1.648909   -0.810236
 O   	    5.590554    2.025976    0.070853
 H   	    6.099880    1.431792   -0.488770
 H   	    4.662675    1.695788   -0.049673
 Br  	   -2.573161    1.517257    0.038111

12
2TS2c (Y=Br, n=2, PT) 
 C   	    0.599641    1.323056   -0.175708
 H   	   -0.127131    1.492398   -0.997235
 H   	    0.050788    1.508567    0.770468
 I   	    0.687588   -0.943447   -0.164666
 H   	   -1.751309    0.280872    0.046777
 O   	    3.150512    2.286277   -0.371746
 H   	    2.158510    1.920363   -0.298810
 H   	    3.366424    2.153367   -1.301553
 O   	    4.430885    0.163255    0.943045
 H   	    4.049196    0.964919    0.517048
 H   	    3.693619   -0.458185    0.893926
 Br  	   -3.203751    0.417309    0.159443

12
2TS2d (Y=Br, n=2, PT) 
 C   	   -0.869051    0.726350    0.512287
 H   	   -0.173986    0.868986    1.364798
 H   	   -0.450411    1.302487   -0.338312
 I   	   -0.333357   -1.386830   -0.113476
 H   	    1.652201    0.500144    0.057326
 O   	   -3.546496    0.721068    0.982570
 H   	   -2.493908    0.737003    0.800573
 H   	   -3.781300   -0.201802    0.836803
 O   	   -4.962400    2.334319   -0.716337
 H   	   -4.473474    1.758979   -0.073355
 H   	   -4.322279    2.449020   -1.425836
 Br  	    2.999902    1.065313   -0.011754

12
2TS2e (Y=Br, n=2, PT) 
 C   	    2.281044    0.160187    1.246059
 H   	    2.985436   -0.690303    1.393383
 H   	    1.565950    0.067600    2.094016
 I   	    0.985256   -0.808632   -0.376961
 H   	   -0.929116    0.441775   -0.193511
 O   	    3.259826    2.660177    0.298435
 H   	    2.913803    1.764431    0.637470
 H   	    2.564586    2.941007   -0.305803
 O   	   -2.210231   -2.457109    0.903141
 H   	   -1.273698   -2.329794    0.684469
 H   	   -2.575127   -1.572652    0.764239
 Br  	   -2.272955    1.132851   -0.062408

12
2TS2f (Y=Br, n=2, PT) 
 C   	    1.331070   -1.400209    0.466155
 H   	    0.739359   -1.947108   -0.301010
 H   	    0.662408   -1.316016    1.350642
 I   	    1.113813    0.728342   -0.359180
 H   	   -1.124749   -0.614595   -0.123410
 O   	    4.124364   -1.846169    0.748648
 H   	    4.474976   -0.983537    0.503256
 H   	    3.118455   -1.709743    0.655440
 O   	   -1.857352    2.478406    1.233424
 H   	   -2.396210    1.716777    0.983209
 H   	   -0.973879    2.211387    0.930262
 Br  	   -2.561571   -0.931884   -0.103295

12
2TS2g (Y=Br, n=2, PT) 
 C   	    2.213505   -1.611803    0.697444
 H   	    1.721848   -2.235708   -0.091866
 H   	    1.477407   -1.649345    1.539689
 I   	    1.586339    0.467310   -0.146495
 H   	   -0.330752   -1.168008   -0.103580
 O   	   -1.612229    1.607566    1.223007
 H   	   -2.023614    0.770567    0.965998
 H   	   -0.675548    1.455876    0.992683
 O   	   -2.627454    3.723403   -0.381383
 H   	   -2.108969    3.595149   -1.182448
 H   	   -2.298734    3.016716    0.211141
 Br  	   -1.691462   -1.757989   -0.156715

12
2PC1a (Y=Br, n=2, PT) 
 C   	    1.732461    1.732994    0.560708
 H   	    2.765213    1.969819    0.224775
 H   	    1.808238    1.615305    1.662209
 I   	    1.680345   -0.456335   -0.033771
 H   	   -0.614601   -0.875270   -0.027735
 O   	   -2.903199    2.506674    0.370020
 H   	   -1.998469    2.767129    0.078970
 H   	   -2.847513    1.543775    0.398348
 O   	   -0.348620    3.116795   -0.576116
 H   	    0.434471    2.570975   -0.132721
 H   	   -0.359256    2.795524   -1.484401
 Br  	   -2.075046   -1.245349   -0.018431

12
2PC1b (Y=Br, n=2, PT) 
 C   	   -0.112004   -2.201924    0.536354
 H   	   -0.658093   -2.616717    1.410261
 H   	   -0.268546   -2.939952   -0.279443
 I   	   -1.621666   -0.640250   -0.112243
 H   	   -0.245865    1.187015   -0.047912
 O   	    2.376026   -1.039608    0.905473
 H   	    1.434023   -1.463308    0.767387
 H   	    2.244329   -0.105312    0.703350
 O   	    4.274153   -2.253374   -0.662990
 H   	    3.621920   -1.802837   -0.069500
 H   	    3.725197   -2.537803   -1.400511
 Br  	    0.673311    2.393359   -0.008364

12
2PC1c (Y=Br, n=2, PT) 
 C   	    0.279883    1.075203   -0.171249
 H   	   -0.412109    1.127686   -1.033880
 H   	   -0.263520    1.221094    0.782057
 I   	    0.876511   -1.065644   -0.111995
 H   	   -1.736324    0.603765    0.010777
 O   	    2.573870    2.630321   -0.377114
 H   	    1.707691    2.063277   -0.295776
 H   	    2.781422    2.577507   -1.316701
 O   	    4.319876    0.721991    0.784650
 H   	    3.779660    1.459389    0.426567
 H   	    3.704416   -0.020694    0.726284
 Br  	   -3.224159    0.405069    0.125817

12
2PC1d (Y=Br, n=2, PT) 
 C   	   -0.575575    0.595784    0.417852
 H   	    0.115723    0.680228    1.278134
 H   	   -0.158535    1.096179   -0.477183
 I   	   -0.490781   -1.565860   -0.108837
 H   	    1.482205    0.812312    0.149899
 O   	   -3.235885    1.069394    0.987335
 H   	   -2.223097    0.923664    0.779523
 H   	   -3.611660    0.192635    0.852579
 O   	   -4.447023    2.901995   -0.676047
 H   	   -4.030337    2.257685   -0.052395
 H   	   -3.813361    2.939120   -1.399507
 Br  	    2.947634    1.106941   -0.010289

12
2PC1e (Y=Br, n=2, PT) 
 C   	   -2.059635    1.466418    0.730569
 H   	   -2.509301    0.997549    1.634344
 H   	   -2.931321    1.718561    0.085178
 I   	   -1.420571   -0.440248   -0.343252
 H   	    0.788777   -0.046802   -0.405235
 O   	    0.169002    3.287530    0.893267
 H   	   -0.612038    2.649510    0.838603
 H   	    0.921105    2.729807    0.662698
 O   	    1.000313   -2.576162    1.749127
 H   	    1.651653   -1.976079    1.360224
 H   	    0.162733   -2.187749    1.455483
 Br  	    2.309198    0.141682   -0.370328

12
2PC1h (Y=Br, n=2, PT) 
 C   	    2.270348   -0.000705    1.920232
 H   	    2.957251    0.873546    1.788975
 H   	    2.957164   -0.874963    1.788576
 I   	    1.430042   -0.000154   -0.219604
 H   	   -0.692822   -0.000173    0.240115
 O   	   -0.826040    3.051174   -1.029886
 H   	   -0.003847    2.564978   -0.871013
 H   	   -1.493891    2.442950   -0.683581
 O   	   -0.827592   -3.050008   -1.030523
 H   	   -1.494568   -2.440966   -0.683924
 H   	   -0.004742   -2.564891   -0.871802
 Br  	   -2.240280    0.000075    0.454101

12
2PC2a (Y=Br, n=2, PT) 
 C   	   -1.584343    0.787417    0.867216
 H   	   -1.067253    0.884233    1.843837
 H   	   -1.320466    1.702847    0.298507
 I   	   -0.217496   -0.695976   -0.142710
 H   	    1.951806    0.070769   -0.052475
 O   	   -4.117516   -0.228790    0.786220
 H   	   -3.130370    0.165626    0.816469
 H   	   -4.002417   -1.095309    0.381465
 O   	   -5.838763    1.303006   -0.701841
 H   	   -5.245066    0.742295   -0.140846
 H   	   -5.214312    1.822853   -1.217712
 Br  	    3.391761    0.550719   -0.006969

12
2PC2c (Y=Br, n=2, PT) 
 C   	    1.452784    1.637388    0.303201
 H   	    0.871225    2.332489   -0.337380
 H   	    1.051702    1.774535    1.328426
 I   	    0.454594   -0.309186   -0.242164
 H   	   -1.822217   -0.073203    0.006926
 O   	    4.152437    1.314526   -0.010905
 H   	    3.107874    1.444770    0.106514
 H   	    4.281657    1.391307   -0.962741
 O   	    4.386527   -1.403012    0.583516
 H   	    4.375083   -0.433864    0.402305
 H   	    3.450961   -1.631995    0.533235
 Br  	   -3.326805    0.070469    0.153066

12
2PC2e (Y=Br, n=2, PT) 
 C   	   -2.208431   -0.676259    1.238435
 H   	   -1.707283   -0.132961    2.068855
 H   	   -1.837334   -1.721690    1.316308
 I   	   -0.909262    0.026886   -0.481837
 H   	    1.249348   -0.402536   -0.105284
 O   	   -4.927590   -0.156460    0.535647
 H   	   -4.834083    0.359134   -0.272207
 H   	   -3.962202   -0.345642    0.793897
 O   	    1.570750    2.850966    0.473595
 H   	    2.173889    2.094588    0.473456
 H   	    0.713164    2.430777    0.312286
 Br  	    2.757163   -0.605861    0.155586

12
2PC2g (Y=Br, n=2, PT) 
 C   	    3.123191    0.185658    1.228788
 H   	    3.317499   -0.905858    1.084353
 H   	    2.483845    0.210572    2.145199
 I   	    1.472468    0.420041   -0.325775
 H   	   -0.160722   -0.959927   -0.176072
 O   	   -1.834019    1.421551    1.177948
 H   	   -2.027279    0.490871    0.983880
 H   	   -0.892514    1.490507    0.951616
 O   	   -3.509620    3.163993   -0.315460
 H   	   -3.239540    2.949883   -1.214184
 H   	   -2.941538    2.586102    0.233292
 Br  	   -1.444873   -1.883504   -0.028989

12
2PC2h (Y=Br, n=2, PT) 
 C   	   -2.775821   -0.000247    1.586015
 H   	   -2.330386    0.875711    2.118266
 H   	   -2.330196   -0.876137    2.118218
 I   	   -1.410098   -0.000045   -0.234241
 H   	    0.676668    0.000135    0.157938
 O   	    0.832376   -3.150008   -0.791855
 H   	    0.002722   -2.659011   -0.706206
 H   	    1.488297   -2.496962   -0.509082
 O   	    0.831907    3.150290   -0.791695
 H   	    1.487877    2.497217   -0.509111
 H   	    0.002291    2.659208   -0.706159
 Br  	    2.259388    0.000042    0.388663

2
HBr
 Br                 0.00000000    0.00000000    0.03973600
 H                  0.00000000    0.00000000   -1.39074500

5
HBr(H2O)
 H                 -0.68336500   -0.00032200   -0.07566200
 O                 -2.55394300   -0.00004600   -0.09807000
 H                 -2.91019600   -0.76500800    0.36950500
 H                 -2.90904300    0.76570800    0.36908800
 Br                 0.76954700    0.00000000    0.00347500

8
HBr(H2O)2
 H                 -0.07888000    0.81903800   -0.04004600
 O                 -1.58818800    1.52006500   -0.09345200
 H                 -2.08504100    0.67946300   -0.02006500
 H                 -1.78387300    2.01270300    0.71214200
 O                 -2.25220300   -1.17441500   -0.06962700
 H                 -2.68094500   -1.77390000    0.55056800
 H                 -1.31523800   -1.42283700   -0.06067300
 Br                 1.10477400   -0.08799100    0.00464900

7
I-(H2O)2
 O                  2.27229100    1.53176200   -0.08315800
 O                  2.66320900   -1.44413000    0.00832300
 H                  1.36135400    1.20894500   -0.27030700
 H                  2.22997300    1.67290000    0.86986600
 H                  1.69322900   -1.49443500    0.03734400
 H                  2.79419700   -0.48673900   -0.09073800
 I                 -0.89741000   -0.03022100    0.00099100

12
2RCa (Y=I, n=2, PT) 
 C   	   -1.064033    0.204309    0.058877
 H   	   -0.838318    0.856771   -0.789896
 H   	   -0.860820    0.707760    1.008328
 H   	   -0.525878   -0.744978   -0.011809
 I   	   -3.192677   -0.228457    0.008474
 H   	    1.671909    1.559237   -1.533432
 I   	    2.827447   -0.659498   -0.024609
 H   	    1.791064    1.337247    1.159331
 O   	    1.167038    2.390153   -1.517753
 O   	    1.466289    2.218924    1.458973
 H   	    1.153542    2.580363   -0.565156
 H   	    2.283290    2.666741    1.704726

12
2RCb (Y=I, n=2, PT) 
 C   	   -1.042083   -0.202111    0.179489
 I   	   -3.205956   -0.128005   -0.074045
 O   	    1.039572    2.289269    1.481180
 H   	   -0.602468   -0.396655   -0.801732
 H   	   -0.825390   -1.021897    0.869105
 H   	   -0.723913    0.763764    0.585110
 H   	    1.379209    2.659955    0.649504
 H   	    1.466355    1.415204    1.480503
 O   	    2.324614    2.584908   -1.202826
 H   	    1.628539    2.345900   -1.825472
 H   	    2.643896    1.703488   -0.905243
 I   	    2.722424   -0.725778    0.010733

12
2RCc (Y=I, n=2, PT) 
 C   	    1.035285    0.001207   -0.103344
 H   	    0.718214    0.909196    0.419081
 H   	    0.717292   -0.907901    0.416598
 H   	    0.698239    0.002810   -1.143398
 I   	    3.211134    0.000216   -0.134863
 H   	   -1.533810    1.976372    0.661118
 O   	   -1.001853    2.569505    1.232541
 H   	   -1.282278    2.297905    2.113361
 H   	   -1.530263   -1.978359    0.661082
 O   	   -0.996722   -2.568878    1.233615
 H   	   -1.274051   -2.292633    2.113980
 I   	   -2.960878   -0.000587   -0.324590

12
2RCd (Y=I, n=2, PT) 
 C   	   -0.662015   -0.535865   -0.010003
 O   	    1.317173    2.642991    0.082593
 H   	   -0.327270    0.121604    0.794751
 H   	   -0.348097   -0.162738   -0.987189
 H   	   -0.338152   -1.566023    0.150440
 H   	    1.631100    2.824873    0.975133
 H   	    1.750262    1.780863   -0.117241
 O   	   -1.457185    3.264492   -0.142205
 H   	   -1.932155    2.425000   -0.120031
 H   	   -0.513675    3.010355   -0.108039
 I   	   -2.852699   -0.523035    0.013406
 I   	    2.950249   -0.467127   -0.014366

12
2TS1a (Y=I, n=2, PT) 
 C   	   -1.128575    0.301019    1.700154
 H   	   -0.637363   -0.531390    2.247381
 H   	   -2.092719    0.456357    2.228741
 I   	   -1.890405   -0.847520   -0.116317
 H   	    0.779525   -0.229224    0.061817
 O   	   -1.775307    2.999784   -1.303586
 H   	   -1.195432    3.020615   -0.509748
 H   	   -2.030256    2.068845   -1.341896
 O   	   -0.145226    2.776712    0.986154
 H   	   -0.468404    1.815493    1.252769
 H   	    0.769295    2.641785    0.712865
 I   	    2.400048   -0.232868   -0.116011

12
2TS1b (Y=I, n=2, PT) 
 C   	   -1.100879    1.301851    0.742447
 H   	   -1.956331    1.995257    0.884835
 H   	   -0.865444    0.930302    1.761908
 I   	   -2.221864   -0.503813   -0.063538
 H   	    0.509682   -0.550335    0.025942
 O   	    0.680902    2.584139   -0.892363
 H   	    0.008339    2.026837   -0.294520
 H   	    1.480969    2.046545   -0.899175
 O   	    1.173728    5.054229    0.198874
 H   	    1.007291    4.178275   -0.233492
 H   	    0.775818    4.940014    1.067709
 I   	    2.048429   -1.090243    0.040519

12
2TS1c (Y=I, n=2, PT) 
 C   	   -0.511864    0.094547    0.116346
 H   	   -0.010855   -0.538998    0.883521
 H   	   -0.094258   -0.232404   -0.862538
 I   	   -2.498959   -0.973324    0.027933
 H   	    1.739097   -0.101822    0.001419
 O   	   -0.956096    2.774496    0.523369
 H   	   -0.771856    1.747186    0.370462
 H   	   -1.097791    2.834162    1.474676
 O   	   -3.545217    2.833894   -0.580100
 H   	   -2.630907    2.909883   -0.224523
 H   	   -3.672646    1.876245   -0.591808
 I   	    3.359731   -0.044198   -0.052375

12
2TS1d (Y=I, n=2, PT) 
 C   	   -0.862187    0.145466    0.181253
 H   	   -0.592816   -0.514239    1.035197
 H   	   -0.466221   -0.358253   -0.731813
 I   	   -3.037805   -0.400594   -0.045033
 H   	    1.249593   -0.609494   -0.010397
 O   	   -0.531510    2.846518    0.393831
 H   	   -0.677716    1.796405    0.323310
 H   	   -1.205647    3.207942   -0.191424
 O   	    2.063664    3.482221   -0.299598
 H   	    1.123360    3.293975   -0.056747
 H   	    2.457799    2.603617   -0.334023
 I   	    2.868514   -0.748890    0.009646

12
2TS1e (Y=I, n=2, PT) 
 C   	   -1.312587    1.937058   -0.209008
 H   	   -2.279580    2.425839    0.045339
 H   	   -1.206590    2.103845   -1.304389
 I   	   -2.058294   -0.233334   -0.294211
 H   	    0.553765    0.054516   -0.320133
 O   	    0.587355    2.896467    1.697372
 H   	   -0.067199    2.488546    1.038088
 H   	    1.395825    2.399982    1.529234
 O   	   -0.154003   -2.274867    2.253716
 H   	    0.693730   -1.932227    1.944844
 H   	   -0.791473   -1.741937    1.749513
 I   	    2.173582   -0.189189   -0.366867

12
2TS1f (Y=I, n=2, PT) 
 C   	    0.655859    0.715096    0.041152
 H   	    0.274877    0.158698    0.929257
 H   	    0.234402    0.188278   -0.849409
 I   	    2.750894   -0.164799   -0.031186
 H   	   -1.530984    0.247766   -0.081948
 O   	    1.054112    3.541807    0.098226
 H   	    2.016522    3.573638    0.093133
 H   	    0.868888    2.542788    0.076386
 O   	    0.602896   -3.159248    0.125995
 H   	   -0.122431   -2.523005    0.129732
 H   	    1.381459   -2.577899    0.084565
 I   	   -3.134176   -0.004282   -0.014520

12
2TS1g (Y=I, n=2, PT) 
 C   	    0.460480   -1.277213    0.091866
 H   	    0.078211   -0.517815   -0.650206
 H   	    0.201344   -0.848821    1.094701
 I   	    2.661814   -0.645392    0.000207
 H   	   -1.528425   -0.477652   -0.171906
 O   	    0.128677    2.158381    1.038610
 H   	   -0.770575    2.071755    0.699854
 H   	    0.494893    1.263083    0.916955
 O   	    2.293511    3.175410   -0.702572
 H   	    2.672458    2.284182   -0.738157
 H   	    1.518941    3.037219   -0.131698
 I   	   -3.129875   -0.143646   -0.080566

12
2TS1h (Y=I, n=2, PT) 
 C   	    1.409066    0.000227    2.213186
 H   	    2.051200    0.873051    2.495007
 H   	    2.051346   -0.872417    2.495234
 I   	    1.936972   -0.000024   -0.055535
 H   	   -0.507431    0.000010    0.226927
 O   	    0.013210    2.999471   -1.371687
 H   	    0.683434    2.372778   -1.053496
 H   	   -0.811946    2.568293   -1.115584
 O   	    0.013193   -2.999630   -1.371452
 H   	   -0.812082   -2.568584   -1.115496
 H   	    0.683261   -2.372846   -1.053108
 I   	   -2.163451    0.000017    0.202450

12
2TS2a (Y=I, n=2, PT) 
 C   	   -1.847972    0.042848    1.733123
 H   	   -0.942207   -0.078552    2.365348
 H   	   -2.578330   -0.688152    2.141526
 I   	   -1.164406   -1.135981   -0.089544
 H   	    1.053043   -0.239643   -0.096867
 O   	   -3.730064    1.676512   -1.607551
 H   	   -3.455966    2.022416   -0.726394
 H   	   -3.224607    0.856619   -1.667099
 O   	   -2.766504    2.479640    0.894079
 H   	   -2.403416    1.542668    1.226438
 H   	   -1.961998    2.978546    0.713132
 I   	    2.609196    0.383147   -0.073608

12
2TS2b (Y=I, n=2, PT) 
 C   	    2.158392   -0.521816    1.055059
 H   	    1.556044   -0.237660    1.942880
 H   	    2.770194   -1.387474    1.385793
 I   	    0.575228   -1.643301   -0.121267
 H   	   -1.231177   -0.070007   -0.025121
 O   	    3.350931    1.355545   -0.467430
 H   	    2.860228    0.602295    0.133323
 H   	    2.628590    1.851407   -0.866652
 O   	    5.596414    2.783019    0.077712
 H   	    6.219159    2.265416   -0.441828
 H   	    4.743143    2.294160   -0.055726
 I   	   -2.538913    0.977343    0.021545

12
2TS2c (Y=I, n=2, PT) 
 C   	    1.084310    1.299092   -0.210509
 H   	    0.361584    1.434167   -1.041971
 H   	    0.516510    1.477747    0.725824
 I   	    1.242743   -0.962339   -0.169542
 H   	   -1.302624    0.177367    0.001896
 O   	    3.604200    2.340119   -0.385309
 H   	    2.622258    1.943060   -0.321544
 H   	    3.843889    2.187559   -1.306257
 O   	    4.916209    0.288143    1.008960
 H   	    4.521761    1.068562    0.555931
 H   	    4.200116   -0.357077    0.952548
 I   	   -2.930151    0.268904    0.107418

12
2TS2d (Y=I, n=2, PT) 
 C   	   -1.307256    0.681844    0.519533
 H   	   -0.611673    0.748737    1.380949
 H   	   -0.820122    1.218341   -0.320578
 I   	   -0.975049   -1.468973   -0.115369
 H   	    1.253379    0.216344    0.070477
 O   	   -3.977918    0.937606    0.943522
 H   	   -2.923900    0.850060    0.780895
 H   	   -4.305003    0.052741    0.748255
 O   	   -5.173406    2.781033   -0.686511
 H   	   -4.764670    2.121384   -0.068622
 H   	   -4.504017    2.870566   -1.372212
 I   	    2.819014    0.678060   -0.005243

12
2TS2e (Y=I, n=2, PT) 
 C   	    2.582430    0.479442    1.266853
 H   	    3.407627   -0.245046    1.454399
 H   	    1.860363    0.284248    2.091309
 I   	    1.518603   -0.702877   -0.382637
 H   	   -0.650813    0.171852   -0.177603
 O   	    3.177804    3.086289    0.291043
 H   	    2.968538    2.153874    0.643821
 H   	    2.511630    3.208323   -0.393495
 O   	   -1.155051   -3.096539    0.848893
 H   	   -0.303512   -2.691917    0.616050
 H   	   -1.768205   -2.354507    0.766834
 I   	   -2.267702    0.640208   -0.027211

12
2TS2f (Y=I, n=2, PT) 
 C   	    1.605140   -1.436179    0.510360
 H   	    0.945447   -1.942144   -0.229067
 H   	    0.959365   -1.241522    1.394606
 I   	    1.617144    0.666991   -0.400032
 H   	   -0.818397   -0.398743   -0.114629
 O   	    4.331350   -2.182671    0.803067
 H   	    4.775136   -1.371283    0.534713
 H   	    3.346277   -1.937235    0.705592
 O   	   -0.941703    2.881846    1.282949
 H   	   -1.644291    2.253170    1.075138
 H   	   -0.151204    2.433467    0.937380
 I   	   -2.450358   -0.568351   -0.053818

12
2TS2g (Y=I, n=2, PT) 
 C   	    1.252536   -2.541309    0.764894
 H   	    0.447402   -2.775266    0.022474
 H   	    0.679627   -2.111485    1.625106
 I   	    1.930557   -0.522044   -0.173104
 H   	   -0.625106   -0.690040   -0.062663
 O   	    0.225838    2.342045    1.302276
 H   	   -0.651763    1.977892    1.124089
 H   	    0.817591    1.617159    1.019362
 O   	    0.646723    4.569138   -0.423876
 H   	    0.913045    4.111594   -1.228151
 H   	    0.508921    3.837792    0.211687
 I   	   -2.243489   -0.346055   -0.097245

12
2PC1a (Y=I, n=2, PT) 
 C   	   -2.006519    0.416679    1.588225
 H   	   -1.845687   -0.295351    2.425235
 H   	   -3.110252    0.500921    1.488272
 I   	   -1.607382   -0.976885   -0.159782
 H   	    0.707003   -0.478275   -0.134861
 O   	   -1.730597    2.980550   -1.492642
 H   	   -1.326818    2.997819   -0.594493
 H   	   -1.897941    2.038970   -1.619675
 O   	   -0.607713    2.742515    1.068095
 H   	   -1.108992    1.857751    1.305593
 H   	    0.306110    2.458600    0.944880
 I   	    2.343649   -0.105474   -0.027915

12
2PC1b (Y=I, n=2, PT) 
 C   	    2.523386    0.529098    0.600662
 H   	    3.029205    0.120040    1.500563
 H   	    3.316596    0.597426   -0.173999
 I   	    1.493276   -1.352033   -0.117306
 H   	   -0.709140   -0.600096   -0.064606
 O   	    0.766137    2.636910    0.906840
 H   	    1.409401    1.821000    0.787885
 H   	   -0.107147    2.284012    0.698610
 O   	    1.513467    4.741638   -0.693348
 H   	    1.221502    4.013418   -0.089495
 H   	    1.965997    4.263367   -1.395299
 I   	   -2.314098   -0.057442   -0.006761

12
2PC1c (Y=I, n=2, PT) 
 C   	    0.803123    1.088342   -0.200959
 H   	    0.113622    1.132751   -1.066151
 H   	    0.243031    1.235539    0.742526
 I   	    1.389906   -1.055869   -0.122815
 H   	   -1.278292    0.552664   -0.029076
 O   	    3.110394    2.622857   -0.387147
 H   	    2.238240    2.062796   -0.313785
 H   	    3.339023    2.548070   -1.320358
 O   	    4.814988    0.729195    0.856976
 H   	    4.288132    1.461903    0.470453
 H   	    4.199413   -0.012812    0.792145
 I   	   -2.925094    0.257240    0.088312

12
2PC1d (Y=I, n=2, PT) 
 C   	   -1.025600    0.580444    0.447897
 H   	   -0.332348    0.584632    1.310901
 H   	   -0.544632    1.047621   -0.433010
 I   	   -1.136668   -1.572436   -0.111593
 H   	    1.120130    0.554069    0.180229
 O   	   -3.640683    1.285709    0.982547
 H   	   -2.641130    1.051501    0.790154
 H   	   -4.090637    0.447620    0.829839
 O   	   -4.646800    3.236878   -0.682928
 H   	   -4.303132    2.551792   -0.058268
 H   	   -4.001024    3.218370   -1.396320
 I   	    2.782824    0.645663   -0.007423

12
2PC1e (Y=I, n=2, PT) 
 C   	   -2.378866    1.523381    0.702057
 H   	   -2.870189    1.060432    1.586458
 H   	   -3.221143    1.828063    0.040994
 I   	   -1.797731   -0.384046   -0.391563
 H   	    0.455164   -0.094121   -0.346141
 O   	   -0.167712    3.345677    0.980642
 H   	   -0.934841    2.695359    0.880785
 H   	    0.605955    2.798459    0.802559
 O   	    0.243126   -2.760410    1.802583
 H   	    1.006258   -2.235963    1.525262
 H   	   -0.499313   -2.265955    1.422740
 I   	    2.158637    0.051806   -0.219584

12
2PC1h (Y=I, n=2, PT) 
 C   	    2.345070   -0.000032    2.062278
 H   	    3.041040    0.875510    2.032826
 H   	    3.040950   -0.875646    2.032847
 I   	    1.804553   -0.000036   -0.161438
 H   	   -0.347381    0.000047    0.107776
 O   	   -0.208772    3.129685   -1.180962
 H   	    0.538934    2.565009   -0.934897
 H   	   -0.968986    2.602859   -0.898997
 O   	   -0.209087   -3.129697   -1.180948
 H   	   -0.969221   -2.602763   -0.898966
 H   	    0.538700   -2.565115   -0.934921
 I   	   -2.098923    0.000043    0.274947

12
2PC2a (Y=I, n=2, PT) 
 C   	    2.050340    0.862842    0.223412
 H   	    1.678292    1.504647   -0.600754
 H   	    1.638842    1.298723    1.156462
 I   	    0.684727   -0.908417   -0.014718
 H   	   -1.497550   -0.120367   -0.015740
 O   	    4.625569    0.006598    0.185808
 H   	    3.607595    0.338785    0.196190
 H   	    4.595030   -0.832173   -0.285857
 O   	    6.858633    1.500985   -0.276037
 H   	    7.098530    1.693247    0.635620
 H   	    6.021466    0.979875   -0.177296
 I   	   -3.086950    0.491428   -0.014098

12
2PC2c (Y=I, n=2, PT) 
 C   	    1.926684    1.638735    0.272817
 H   	    1.325861    2.283404   -0.401944
 H   	    1.526384    1.820644    1.291301
 I   	    0.986082   -0.357955   -0.163767
 H   	   -1.321678   -0.129310   -0.018678
 O   	    4.638199    1.406870   -0.055170
 H   	    3.592888    1.497615    0.071049
 H   	    4.758924    1.523298   -1.004081
 O   	    4.973655   -1.323723    0.438711
 H   	    4.927172   -0.350170    0.292308
 H   	    4.044194   -1.579873    0.409639
 I   	   -3.010774    0.064310    0.062921

12
2PC2e (Y=I, n=2, PT) 
 C   	   -2.610299   -0.739369    1.238178
 H   	   -2.162907   -0.166052    2.078564
 H   	   -2.173520   -1.758650    1.318151
 I   	   -1.354430    0.057680   -0.461467
 H   	    0.838496   -0.253396   -0.148249
 O   	   -5.356710   -0.438310    0.488801
 H   	   -5.289578    0.053386   -0.336385
 H   	   -4.385565   -0.546015    0.764821
 O   	    0.826223    3.094839    0.474445
 H   	    1.542637    2.445636    0.473579
 H   	    0.044023    2.544807    0.317109
 I   	    2.552394   -0.418732    0.091606

12
2PC2g (Y=I, n=2, PT) 
 C   	    3.395267   -0.609951    1.163498
 H   	    3.274326   -1.713507    1.049314
 H   	    2.852577   -0.373852    2.109259
 I   	    1.861780    0.078277   -0.326244
 H   	   -0.036288   -0.625658   -0.169397
 O   	   -0.883633    2.230418    1.224603
 H   	   -1.385196    1.412373    1.072028
 H   	    0.016835    1.976477    0.970806
 O   	   -1.994091    4.295616   -0.395077
 H   	   -2.092577    3.824615   -1.228865
 H   	   -1.600434    3.623172    0.196295
 I   	   -1.831196   -1.147563   -0.006145

12
2PC2h (Y=I, n=2, PT) 
 C   	   -3.146118    0.000138    1.577919
 H   	   -2.735485    0.880255    2.126767
 H   	   -2.735629   -0.880004    2.126833
 I   	   -1.777547   -0.000035   -0.198321
 H   	    0.224966   -0.000057    0.089621
 O   	    0.357119   -3.237062   -0.878879
 H   	   -0.447204   -2.718294   -0.740136
 H   	    1.054901   -2.609022   -0.640268
 O   	    0.356971    3.236912   -0.879022
 H   	    1.054792    2.608902   -0.640440
 H   	   -0.447331    2.718166   -0.740073
 I   	    2.101981    0.000043    0.255177

2
HI
 H                  0.00000000    0.00000000   -1.57625900
 I                  0.00000000    0.00000000    0.02974100

5
HI(H2O)
 H                 -1.00285500    0.00024800   -0.09132800
 O                 -3.07787500   -0.00025300   -0.09613500
 H                 -3.44159100   -0.76264200    0.36920700
 H                 -3.43688500    0.76527600    0.36771400
 I                  0.61328900   -0.00001600    0.00233000

8
HI(H2O)2
 H                 -0.41543700    0.90107300   -0.02567100
 O                 -2.19805600    1.51850000   -0.09220500
 H                 -2.58686500    0.62569100   -0.02648800
 H                 -2.48521400    1.98236400    0.70223100
 O                 -2.65864600   -1.27592700   -0.06888700
 H                 -3.06594100   -1.88505200    0.55658100
 H                 -1.72036800   -1.51412600   -0.07925900
 I                  0.92693300   -0.03868900    0.00304400

4
F-(H2O)
 O                 -1.20883800   -0.10646700   -0.00009200
 H                 -0.15116700   -0.09129800    0.00120500
 H                 -1.42085100    0.83198700    0.00004600
 F                  1.24919100    0.01233800   -0.00005700

9
1XC'(Y=F,n=1,HO-SN2)
 C                  2.68528000   -0.46631500    0.03811400
 H                  3.00260100   -0.61312100    1.07946700
 H                  3.27669600    0.34019700   -0.41653000
 H                  2.83787600   -1.39652900   -0.52601400
 I                  0.55344600    0.06834100   -0.00960500
 O                 -1.94992900    0.76197100   -0.08887000
 H                 -2.08095800    1.31830700    0.68653700
 H                 -2.85712200   -0.00585800   -0.04221400
 F                 -3.78044500   -0.72921600    0.02334300

9
1XTSiso(Y=F,n=1,HO-SN2)
 C                 -2.60150900   -0.12064600   -0.04393700
 H                 -2.99678600    0.00551300    0.97189500
 H                 -2.87994500   -1.10921100   -0.43009400
 H                 -3.00526200    0.66195000   -0.69851500
 I                 -0.44454200    0.03612200    0.01318500
 O                  2.49675300    1.14938300    0.08846100
 H                  2.61698700    1.39847400   -0.83383600
 H                  2.57573400    0.08526400    0.06068100
 F                  2.54278200   -1.26973600   -0.02366500

9
1XTS'(Y=F,n=1,HO-SN2)
 C                  1.86022100    1.36127000   -0.02865900
 H                  1.18567900    2.22524300   -0.03576200
 H                  2.47928700    1.34123600   -0.93300800
 H                  2.49125000    1.36613700    0.86758600
 I                  0.59878900   -0.37287600    0.00505300
 O                 -2.73815000   -0.84813600    0.07478200
 H                 -3.13621800   -0.99342000   -0.78918700
 H                 -2.58476900    0.20114700    0.07783900
 F                 -2.38079500    1.58217200    0.01316100

9
1XC(Y=F,n=1,HO-SN2)
 I                  0.50509500   -0.11113500    0.00000500
 C                  2.57196000    0.66003000   -0.00000600
 H                  2.73350500    1.28548400   -0.88951600
 H                  2.74199800    1.26282500    0.90345700
 H                  3.28048300   -0.18042100   -0.01399400
 O                 -3.63530000    0.80952300    0.00003300
 H                 -2.94034200    0.07910500    0.00002200
 H                 -3.09034500    1.60258300   -0.00022300
 F                 -1.76051900   -0.95508500   -0.00002600

9
1XTS(Y=F,n=1,HO-SN2)
 C                  1.49284100    1.59806700    0.00005400
 H                  2.10345400    1.73068300   -0.90059600
 H                  2.10346500    1.73061500    0.90070700
 H                  0.63784400    2.28464200    0.00008500
 I                  0.64524800   -0.37283100   -0.00001500
 O                 -2.37961700    1.44026600    0.00002700
 H                 -3.30307000    1.70930800   -0.00055300
 H                 -2.44753300    0.38851500    0.00007700
 F                 -2.57915800   -1.02158100    0.00005900

9
1HRC(Y=F,n=1,HO-SN2)
 C                  0.64556300    0.57686600    0.41651600
 H                  1.33672900   -0.28545300    0.24329900
 H                  0.62502900    0.89460100    1.46485200
 H                  0.86991200    1.42277600   -0.24194600
 I                 -1.40508300   -0.00820200   -0.05252000
 F                  2.78485000   -1.26317100    0.08805300
 O                  4.30590500    0.71915000   -0.11645600
 H                  4.55539900    0.66125700   -1.04362500
 H                  3.69804200   -0.10433900    0.00106900

9
1invTS'(Y=F,n=1,HO-SN2)
 C                 -0.99455700    0.50092600   -0.01644300
 H                 -0.91785900    1.17841900    0.82431700
 H                 -0.99229300    0.91173500   -1.01716100
 H                 -1.35933000   -0.50752200    0.14246500
 I                  1.46007900   -0.07867500    0.00229000
 H                 -3.31136000    1.43829800    0.75667600
 F                 -4.03282900   -1.12639000    0.01496700
 H                 -3.62313600   -0.08991800   -0.04786900
 O                 -3.11467500    1.04633900   -0.10197900

9
1FSTS'(Y=F,n=1,HO-SN2)
 C                  1.26213800    1.37253700    0.26626300
 H                  1.46419300    1.48297100    1.32847600
 H                  0.45621400    1.97939100   -0.13506600
 H                  2.11003900    1.16346200   -0.38855500
 I                 -1.22653500   -0.07211300   -0.07033600
 O                  1.94281600   -0.68173400    0.80888700
 H                  1.26767500   -1.18640100    0.33840100
 F                  3.74916900   -0.20691500   -0.62078300
 H                  2.85036700   -0.53657400    0.10292100

9
1PC'(Y=F,n=1,HO-SN2)
 C                  2.08379100    1.55653600    0.14672200
 O                  1.97165400    0.26317200   -0.43928600
 H                  3.11238300    1.90519300   -0.02532900
 H                  1.37188400    2.25360000   -0.32210700
 H                  1.88449400    1.52896000    1.23134800
 H                  1.02606000   -0.02418100   -0.34561300
 I                 -1.40295900   -0.11114700    0.01651900
 F                  3.94933800   -1.17112900    0.14367400
 H                  3.14200500   -0.67721500   -0.07290200

4
Cl-(H2O)
 O                 -1.99794800   -0.09335000    0.00008300
 H                 -1.01161900   -0.20495500   -0.00079700
 H                 -2.07174800    0.86645700   -0.00011800
 Cl                 1.12158500    0.00501800    0.00001500

9
1XC'(Y=Cl,n=1,H2O-SN2)
 C                  3.15560000   -0.60932000    0.04644400
 H                  3.81879400    0.26219000   -0.01475100
 H                  3.33650800   -1.27691500   -0.80481000
 H                  3.33041400   -1.14754200    0.98593200
 I                  1.09874800    0.05770700   -0.01135900
 O                 -1.55474800    1.05511100   -0.07806400
 H                 -1.73254800    1.52809900    0.74213900
 H                 -2.37555500    0.48332200   -0.15515300
 Cl                -4.18275600   -0.45250500    0.01144200

9
1XTSiso(Y=Cl,n=1,H2O-SN2)
 C                  2.91898700   -0.49006800    0.06794500
 H                  3.43044400    0.18325700    0.76595800
 H                  3.35155700   -0.39131500   -0.93472600
 H                  3.00351700   -1.52701900    0.41368600
 I                  0.83275100    0.04310200   -0.02017900
 O                 -1.95890400    1.92278400   -0.06894200
 H                 -1.99009800    2.05504900    0.88453400
 H                 -2.36459500    1.01760400   -0.15619800
 Cl                -3.02407700   -0.94493200    0.01412400

9
1XTS'(Y=Cl,n=1,H2O-SN2)
 C                  1.89585800    1.66646200    0.04928900
 H                  1.06758100    2.38359900    0.07279100
 H                  2.50793300    1.80784800   -0.84850800
 H                  2.51124000    1.75183100    0.95191500
 I                  1.00976600   -0.28623900   -0.01137200
 O                 -1.98535700   -1.92076600   -0.05231900
 H                 -2.24458800   -2.08231000    0.86099300
 H                 -2.27706400   -0.97738900   -0.16869400
 Cl                -2.97500100    1.03849900   -0.00840800

9
1XC(Y=Cl,n=1,H2O-SN2)
 I                 -0.70609800   -0.13748100    0.00006700
 C                 -2.77890400    0.57167000   -0.00020400
 H                 -2.95909200    1.15376200    0.91274800
 H                 -2.94224100    1.20196300   -0.88384800
 H                 -3.45313800   -0.29404100   -0.02977400
 O                  2.64694700    2.08947400   -0.00000600
 H                  2.69874200    1.10682300   -0.00001100
 H                  1.69176500    2.22165300    0.00009800
 Cl                 2.22852900   -1.07349800   -0.00008700

9
1XTS(Y=Cl,n=1,H2O-SN2)
 I                 -0.89156600   -0.44174900   -0.00007200
 C                 -2.16254600    1.28912000    0.00040200
 H                 -1.49214900    2.15647900    0.00195700
 H                 -2.78539100    1.27669800   -0.90119100
 H                 -2.78747300    1.27477900    0.90053000
 O                  1.61848200    2.22194500   -0.00046900
 H                  1.92107700    1.27683900   -0.00004200
 H                  2.46018000    2.68889800    0.00133400
 Cl                 2.93906900   -0.63360400    0.00015300

9
1RC(Y=Cl,n=1,H2O-SN2)
 C                  0.38042900   -0.27172800    0.04305600
 H                  0.66047800   -0.81577100   -0.86064300
 H                  0.61347700   -0.85034000    0.93884300
 H                  0.82574900    0.72623300    0.07350800
 I                 -1.79957400   -0.00690500   -0.00535800
 Cl                 3.55504000   -0.99403800   -0.01316500
 O                  3.00942300    2.06195800    0.09311000
 H                  3.26785600    2.24488200   -0.81618200
 H                  3.21621200    1.09427600    0.16902000

9
1invTS'(Y=Cl,n=1,H2O-SN2)
 C                  0.63850400    0.69088100    0.03489800
 H                  0.89456900   -0.17712800   -0.56257900
 H                  0.24727500    1.58521600   -0.43287000
 H                  0.60857700    0.60196100    1.11346800
 I                 -1.97776400   -0.14570700   -0.00389200
 H                  2.61630500    1.75149600   -0.80125300
 Cl                 4.35141200   -0.71031000   -0.00825900
 H                  3.12325500    0.61351200    0.13998200
 O                  2.44081100    1.40967500    0.08506800

9
1FSTS'(Y=Cl,n=1,H2O-SN2)
 C                  0.91986100    1.40319100    0.39980900
 H                  0.83772500    1.57727900    1.47037800
 H                  0.17292100    1.86826500   -0.23586700
 H                  1.90622100    1.18460100   -0.02506700
 I                 -1.68375100   -0.07006300   -0.11366200
 O                  1.37369800   -0.68859300    1.01366900
 H                  0.72898400   -1.10845400    0.42352600
 H                  2.26260200   -0.69701200    0.53787300
 Cl                 3.93068200   -0.11892600   -0.39146700

9
1PC'(Y=Cl,n=1,H2O-SN2)
 C                  1.47870000    1.82812500    0.19984200
 O                  1.44192400    0.59356600   -0.53577500
 H                  2.43007800    2.31599400   -0.04478700
 H                  0.62794400    2.44505100   -0.11526500
 H                  1.41798500    1.63891700    1.28147900
 H                  0.53395900    0.16778200   -0.39002500
 I                 -1.73552300   -0.17578500    0.02142400
 H                  2.42626700   -0.08586200   -0.25714600
 Cl                 3.77287600   -0.75779800    0.08690800
 
4
Br-(H2O)
 O                 -2.60587200   -0.08834100    0.00001200
 H                 -1.63196200   -0.24683500   -0.00010300
 H                 -2.63189600    0.87438300   -0.00002000
 Br                 0.71745200    0.00226200    0.00000100

9
1XC'(Y=Br,n=1,H2O-SN2)
 C                  3.92001000   -0.69207900    0.04672300
 H                  4.44948800   -0.36186800   -0.85508800
 H                  3.89026500   -1.78759400    0.08404200
 H                  4.42111700   -0.30062700    0.94017400
 I                  1.89521300    0.05836600   -0.01129100
 O                 -0.75135500    1.17473100   -0.07519000
 H                 -0.93475300    1.63238700    0.75279200
 H                 -1.58701800    0.64948400   -0.19297700
 Br                -3.66270300   -0.23344400    0.00544700

9
1XTSiso(Y=Br,n=1,H2O-SN2)
 C                  3.43484300   -0.72913600    0.07167200
 H                  3.71066300   -1.11118500   -0.91813400
 H                  3.46977800   -1.53802300    0.81066200
 H                  4.11114100    0.08212100    0.36535700
 I                  1.42263000    0.03424300   -0.02118700
 O                 -1.11909900    2.33333400   -0.06427000
 H                 -1.12834300    2.41751300    0.89539800
 H                 -1.66345500    1.51796500   -0.19308700
 Br                -2.73015600   -0.49928900    0.00705200

9
1XTS'(Y=Br,n=1,H2O-SN2)
 C                  2.19539400   -1.85312400   -0.06289000
 H                  1.26747600   -2.43552500   -0.08569100
 H                  2.78337300   -2.09246600    0.83013900
 H                  2.78544800   -2.02457500   -0.97005900
 I                  1.62136800    0.21269700    0.01536200
 O                 -1.01634100    2.38206700    0.03809700
 H                 -1.22463900    2.53501500   -0.88999700
 Br                -2.71696500   -0.47784800    0.00498600
 H                 -1.49202100    1.53151000    0.19947400

9
1XC(Y=Br,n=1,H2O-SN2)
 I                  1.12526000   -0.14847200   -0.00000100
 C                  3.28681000    0.19524100    0.00000300
 H                  3.55612000    0.76726300   -0.89677900
 H                  3.55743300    0.75900400    0.90160700
 H                  3.79998500   -0.77463900   -0.00483600
 O                 -1.62519800    2.76265400   -0.00001000
 H                 -1.99156300    1.85355600   -0.00006000
 H                 -0.67847900    2.57701900    0.00013300
 Br                -2.13147300   -0.58816700    0.00000200

9
1XTS(Y=Br,n=1,H2O-SN2)
 I                 -1.38521800   -0.47457300    0.00000000
 C                 -2.86427900    1.08385300    0.00000200
 H                 -3.48096600    0.99082900    0.90101200
 H                 -2.30979400    2.02939000    0.00000200
 H                 -3.48096600    0.99083000   -0.90100800
 O                  0.75753600    2.51708400   -0.00001600
 H                  1.14847300    1.61205900   -0.00003700
 H                  1.55064100    3.06309600    0.00012400
 Br                 2.60327300   -0.29067400    0.00000000

9
1RC(Y=Br,n=1,H2O-SN2)
 C                 -0.25767500   -0.11511400    0.05195900
 H                  0.08097700   -0.63491400   -0.84638000
 H                  0.03086900   -0.65925500    0.95358400
 H                  0.08435100    0.92326600    0.07539300
 I                 -2.44923600   -0.07492300   -0.00631800
 Br                 3.14309000   -0.56450700   -0.00709300
 O                  2.05765600    2.55260300    0.08950700
 H                  2.27649000    2.73031400   -0.83142200
 H                  2.41348000    1.63913200    0.20410500

9
1invTS'(Y=Br,n=1,H2O-SN2)
 C                 -0.17815200    0.80963700    0.03537800
 H                  0.08778100   -0.02140900   -0.60915600
 H                 -0.65287600    1.69023400   -0.37906900
 H                 -0.20249600    0.65644000    1.10738300
 I                 -2.78465800   -0.18401500   -0.00397000
 H                  1.70838600    1.96244300   -0.80630700
 H                  2.28023400    0.89968600    0.16705800
 O                  1.54012900    1.62091200    0.08241800
 Br                 3.80324900   -0.37884900   -0.00403200

9
1FSTS'(Y=Br,n=1,H2O-SN2)
 C                  0.16750800    1.47547200    0.36354400
 H                  0.02271600    1.74735100    1.40670000
 H                 -0.55431400    1.85261400   -0.35405600
 H                  1.17929100    1.24542300    0.01353800
 I                 -2.40065400   -0.09019100   -0.13160900
 O                  0.60076500   -0.54608500    1.18070100
 H                 -0.02610000   -1.01883000    0.60983900
 H                  1.50402100   -0.62595600    0.75904300
 Br                 3.40851100   -0.08298900   -0.20247700

9
1PC'(Y=Br,n=1,H2O-SN2)
 C                  0.63938100    2.00805000    0.22038300
 O                  0.64316600    0.79504700   -0.56859200
 H                  1.54303700    2.56286500   -0.05371400
 H                 -0.27094700    2.55938000   -0.03867000
 H                  0.64754400    1.76335400    1.29055800
 H                 -0.24188600    0.28833700   -0.40009500
 I                 -2.38358800   -0.22624500    0.02440000
 H                  1.55801500    0.23217600   -0.35329600
 Br                 3.26036500   -0.39496600    0.04252800

2
HBr
 Br                 0.00000000    0.00000000    0.03973600
 H                  0.00000000    0.00000000   -1.39074500

4
I-(H2O)
 O                 -3.04462900   -0.08020600    0.00001400
 H                 -2.09127400   -0.31107100   -0.00011300
 H                 -2.99640100    0.88216300   -0.00003000
 I                  0.55556100    0.00133100    0.00000100

9
1XC'(Y=I,n=1,H2O-SN2)
 C                  4.56531100   -0.74843800    0.04857400
 H                  4.50556000   -1.84315300    0.03585800
 H                  5.05776200   -0.41021100    0.96805900
 H                  5.11877800   -0.39161500   -0.82795400
 I                  2.56451100    0.05617700   -0.01185300
 O                 -0.10266600    1.25488100   -0.06881000
 H                 -0.31137900    1.65295200    0.78411200
 H                 -0.92915700    0.74749900   -0.24820100
 I                 -3.31945600   -0.15625000    0.00330900

9
1XTSiso(Y=I,n=1,H2O-SN2)
 C                  3.91055600   -0.85335900    0.07132900
 H                  4.05305300   -1.48934000   -0.80982300
 H                  3.98636500   -1.45236500    0.98603400
 H                  4.65310400   -0.04726700    0.08182600
 I                  1.94160000    0.01307600   -0.02100800
 O                 -0.48490000    2.55713300   -0.05798400
 H                 -0.49602000    2.56712200    0.90575100
 H                 -1.10189700    1.81638800   -0.24899900
 I                 -2.52044400   -0.32876400    0.00442500

9
1XTS'(Y=I,n=1,H2O-SN2)
 C                  2.57869300   -1.93366800   -0.07094900
 H                  1.61903800   -2.46201100   -0.09450900
 H                  3.15355000   -2.21012800    0.81976000
 H                  3.15599600   -2.13374800   -0.98032200
 I                  2.12864100    0.16255500    0.01800200
 O                 -0.29689900    2.57710200    0.02614100
 H                 -0.49080000    2.67047500   -0.91345800
 H                 -0.85584300    1.80300300    0.25525500
 I                 -2.49994100   -0.28863800    0.00331500

9
1XC(Y=I,n=1,H2O-SN2)
 I                  1.52023100   -0.19934600    0.00000800
 C                  3.70222600   -0.03744600   -0.00005400
 H                  4.01112200    0.55958200   -0.86673300
 H                  4.01928900    0.45042300    0.92970900
 H                  4.12892300   -1.04593800   -0.06333600
 O                 -0.74099400    3.08242100   -0.00013000
 H                 -1.34133400    2.31265800   -0.00081000
 H                  0.11925400    2.64393400    0.00196900
 I                 -2.03386600   -0.35452900    0.00000200

9
1XTS(Y=I,n=1,H2O-SN2)
 I                 -1.83172700   -0.49702600    0.00000100
 C                 -3.41815700    0.95387400   -0.00000900
 H                 -4.02588500    0.81547800    0.90110900
 H                 -2.93493800    1.93761900    0.00001500
 H                 -4.02584700    0.81550400   -0.90115600
 O                  0.10208600    2.67752600    0.00001000
 H                  0.50773600    1.78523200    0.00002600
 H                  0.88531000    3.23840800   -0.00005000
 I                  2.38429000   -0.17723200   -0.00000100

9
1RC(Y=I,n=1,H2O-SN2)
 C                 -0.81777500   -0.08061500    0.04359800
 H                 -0.46162400   -0.57135400   -0.86493100
 H                 -0.50191300   -0.62774300    0.93476600
 H                 -0.51746600    0.97049400    0.08310700
 I                 -3.00526300   -0.12936000   -0.00544100
 I                  2.87638200   -0.37320700   -0.00405500
 O                  1.25545300    2.80463000    0.08559500
 H                  1.43814100    2.94602600   -0.84995500
 H                  1.73658000    1.96525700    0.25392500

9
1invTS'(Y=I,n=1,H2O-SN2)
 C                 -0.83700500    0.84904100    0.03586100
 H                 -0.59312700    0.02785900   -0.63059200
 H                 -1.35863400    1.71612900   -0.35128900
 H                 -0.87256600    0.65892500    1.10229900
 I                 -3.47458000   -0.20453000   -0.00407700
 H                  1.00734500    1.99882400   -0.81560700
 I                  3.44969300   -0.24670700   -0.00266600
 H                  1.58432700    1.00473800    0.21064900
 O                  0.82171200    1.67685400    0.07834400

9
1FSTS'(Y=I,n=1,H2O-SN2)
 C                 -0.45035900    1.51108500    0.32734900
 H                 -0.65706700    1.83725400    1.34411200
 H                 -1.14215500    1.82229600   -0.44910500
 H                  0.58210500    1.28980500    0.04324400
 I                 -3.00812100   -0.10253700   -0.14142800
 O                 -0.03828700   -0.47074400    1.24066800
 H                 -0.67124800   -0.96309000    0.69116300
 H                  0.86498300   -0.61464100    0.85509700
 I                  3.08419400   -0.06108900   -0.12977900

9
1PC'(Y=I,n=1,H2O-SN2)
 C                 -0.00031600    2.07751500    0.23273000
 O                  0.00005500    0.87688000   -0.58422300
 H                  0.90927000    2.62979600   -0.02432000
 H                 -0.90728300    2.63217200   -0.02838200
 H                 -0.00307300    1.80690400    1.29592300
 H                 -0.88535300    0.34056800   -0.40365000
 I                 -2.94238600   -0.25691300    0.02680600
 H                  0.88619200    0.34136400   -0.40428400
 I                  2.94241800   -0.25687800    0.02681800

2
HI
 H                  0.00000000    0.00000000   -1.57625900
 I                  0.00000000    0.00000000    0.02974100

6
CH3OH
 C                  0.66757600   -0.02033400    0.00000300
 H                  1.08554700    0.99512600   -0.00114600
 H                  1.02978200   -0.54942400   -0.89905500
 H                  1.02994900   -0.54748200    0.90014200
 O                 -0.75058800    0.12243000    0.00000300
 H                 -1.14603200   -0.75565800    0.00001800

7
F-(H2O)2
 O                 -2.05917200   -0.46153800    0.06928000
 O                  2.06489900   -0.45661200   -0.06053800
 H                 -1.25283600    0.16222600    0.07530100
 H                 -1.85716100   -1.04272900   -0.67024100
 H                  1.25995700    0.16816100   -0.06640100
 H                  1.80491900   -1.11066200    0.59535500
 F                 -0.00007800    1.01868900   -0.00043900

12
2XC'a(Y=F,n=2,OH-SN2)
 C                 -3.38377300    0.35539100    0.07322400
 H                 -3.77037700    0.07131800    1.06011000
 H                 -3.89757300   -0.22068200   -0.70677400
 H                 -3.54294800    1.42842700   -0.09205300
 I                 -1.25471900   -0.06598100   -0.00928100
 O                  1.42024600   -0.69385700   -0.12496900
 H                  1.62984100   -1.21241400    0.65856000
 H                  2.16157900    0.04745300   -0.11760800
 F                  3.21305200    0.97991800   -0.05169900
 O                  5.49010100   -0.18912100    0.14899500
 H                  5.41102100   -0.81021500   -0.58137200
 H                  4.61095900    0.30535200    0.10479800

12
2XC'b(Y=F,n=2,OH-SN2)
 C                  2.93955700   -0.06669700   -0.26100400
 H                  3.43873700    0.27887500    0.65397100
 H                  3.17656400    0.61387000   -1.08953100
 H                  3.28151600   -1.08055500   -0.50763900
 I                  0.77255100   -0.09238700    0.05678600
 O                 -1.85033200   -0.05711800    0.43569600
 H                 -1.94316600   -0.10023500    1.39417700
 H                 -2.53901100   -1.10189100   -0.01586000
 F                 -3.09513600   -1.94151600   -0.35094600
 O                 -2.22968600    2.53978900   -0.21942900
 H                 -2.18393500    1.56925300    0.00996600
 H                 -1.31688200    2.72965400   -0.46035800

12
2XTSiso(Y=F,n=2,OH-SN2)
 C                  3.08375000   -0.69279800    0.05214700
 H                  3.61011400   -0.19311300    0.87433100
 H                  3.57345700   -0.45960900   -0.90105500
 H                  3.07863900   -1.77721900    0.21486200
 I                  1.04844800    0.01451000   -0.01427100
 O                 -1.60192600    1.93289400   -0.06650200
 H                 -1.67001900    2.17240900    0.86297700
 H                 -1.93610900    0.96364100   -0.07710200
 F                 -2.28739400   -0.46518600   -0.02265100
 O                 -4.80019200   -0.95093700    0.06998200
 H                 -3.79962300   -0.80437500    0.05649400
 H                 -5.12320700   -0.18295800   -0.41098700

12
2XC(Y=F,n=2,OH-SN2)
 C                 -3.05474400    0.07781700    0.45048300
 I                 -0.93736400   -0.04769700   -0.07179800
 O                  3.56937700   -1.46994900    0.40713600
 H                 -3.23188300   -0.45373400    1.39511300
 H                 -3.65622200   -0.38136800   -0.34559200
 H                 -3.34278700    1.13161900    0.56413400
 H                  4.00823500   -0.62625300    0.57156600
 H                  2.73187700   -1.15380500   -0.01619200
 O                  3.04685000    1.73917700    0.13429100
 H                  2.59064000    1.98865400    0.94410000
 H                  2.44043400    1.03700300   -0.24618600
 F                  1.50429200   -0.18165800   -0.67732900

12
2XTS(Y=F,n=2,OH-SN2)
 C                  2.07093400    1.16685600    0.80684500
 I                  0.92804000   -0.36946700   -0.15995900
 O                 -1.84573300    2.15844700   -0.12103000
 H                  2.94811900    1.40077600    0.19312300
 H                  2.37825200    0.81475700    1.79801600
 H                  1.40711400    2.03540800    0.88747000
 H                 -2.37855700    2.05584100    0.67460800
 H                 -1.99643100    1.26457500   -0.57530700
 O                 -2.94803200   -1.10593200    1.19528700
 H                 -2.06906000   -1.12261100    1.58773600
 H                 -2.75240300   -0.75845000    0.26079600
 F                 -2.31095900   -0.16998000   -1.08708100

12
2HRC1(Y=F,n=2,OH-SN2)
 C                 -0.36763800   -0.02063000    0.20024600
 H                 -0.74542200    0.91860600   -0.21236000
 H                 -0.73843000   -0.88820100   -0.35143200
 H                 -0.59135600   -0.10172000    1.26525000
 I                  1.80746400   -0.00267700   -0.02305400
 H                 -3.14963400    1.22923100    0.17388800
 F                 -3.10895100    0.00080300    1.12918400
 H                 -3.11794300   -1.10415700    0.10523800
 O                 -3.13544600    1.94638800   -0.53757900
 O                 -3.11102100   -1.82286600   -0.61769800
 H                 -3.31162900    1.43723800   -1.33574600
 H                 -3.98302800   -2.22073400   -0.54489800

12
2HRC2(Y=F,n=2,OH-SN2)
 C                  0.04934600    0.87587200   -0.15825800
 I                 -1.86107300   -0.15767100   -0.01110200
 O                  3.15403700    2.11204800   -0.16512700
 H                  0.84287000    0.23817100    0.27014300
 H                 -0.06363700    1.81196200    0.39673400
 H                  0.21309300    1.07036800   -1.22228100
 H                  3.90204300    1.91450000   -0.73722200
 H                  2.95960200    1.21458200    0.25497800
 O                  4.27229500   -1.83578200   -0.32381200
 H                  3.66434300   -2.32180300   -0.88891700
 H                  3.65972900   -1.19154600    0.15365900
 F                  2.63911900   -0.20500500    0.80248600

12
2invTS'a(Y=F,n=2,OH-SN2)
 C                  0.43516500   -0.30677100    0.48859000
 H                  0.75352800    0.26237800   -0.37619600
 H                  0.28588600    0.17859800    1.44375000
 H                  0.30124700   -1.37702200    0.40702000
 I                 -2.10418500    0.10278800   -0.08489000
 H                  2.73838200    0.15098300    1.33985900
 F                  3.63499800   -0.80827500   -1.00839100
 H                  2.93257800   -0.80073900    0.06887500
 O                  2.37935000   -0.68367300    1.01075700
 O                  4.98822600    1.19114900   -0.02444200
 H                  4.49851700    0.45577300   -0.48963400
 H                  5.74509900    0.73753000    0.35895700

12
2invTS'b(Y=F,n=2,OH-SN2)
 C                 -0.54990900    0.02608600   -0.32315600
 H                 -0.47242600   -0.57181700   -1.22126900
 H                 -0.78159400   -0.45931900    0.61575100
 H                 -0.56657700    1.10635500   -0.38422400
 I                  1.99266300   -0.05410100    0.05889100
 H                 -2.76015600    0.16255700   -1.58278000
 F                 -3.46592100    2.10957400    0.36046000
 H                 -3.12179800    1.23788900   -0.06792500
 O                 -2.65002200    0.06750400   -0.62972100
 O                 -4.22497700   -1.94924000    0.30300000
 H                 -3.62077900   -1.25235500   -0.06422100
 H                 -4.79509100   -1.44475400    0.89202900

12
2invTS'c(Y=F,n=2,OH-SN2)
 C                 -0.17228700    0.59438100    0.13216300
 H                  0.07491900    1.59842200    0.44832500
 H                 -0.40430300    0.41439700   -0.90959800
 H                 -0.46979400   -0.14368300    0.86597900
 I                  2.22284600   -0.17486400   -0.00063500
 H                 -2.44273200    1.44279200    1.12479900
 F                 -5.79206700   -0.88753300    0.52230800
 H                 -5.01070500   -0.56419600   -0.01609000
 O                 -2.22023400    1.34207400    0.19178400
 O                 -3.90477600   -0.09908300   -0.82999800
 H                 -3.13040300    0.55067700   -0.33234500
 H                 -4.26539500    0.44696300   -1.53548600

12
2FSTS'a(Y=F,n=2,OH-SN2)
 C                 -1.04932900   -0.43553100    1.42340200
 H                 -1.34269400    0.58302700    1.66658500
 H                 -0.19011500   -0.83015700    1.95710100
 H                 -1.83683300   -1.14698800    1.18409900
 I                  1.38384500   -0.22306300   -0.09479000
 O                 -1.88475600    0.21281600   -0.54738800
 H                 -1.19273000   -0.11803400   -1.13324700
 F                 -3.65672800   -1.35370600   -0.30589400
 H                 -2.88818400   -0.64720100   -0.48116100
 O                 -1.22219500    2.81100700    0.07045200
 H                 -1.56155800    1.93086000   -0.22243600
 H                 -0.26952200    2.65678400    0.08103600

12
2FSTS'b(Y=F,n=2,OH-SN2)
 C                  0.45588900    1.62085700   -0.34376900
 H                  0.36097400    2.29774900    0.50175700
 H                 -0.31268400    1.68245500   -1.10691400
 H                  1.45755500    1.29829400   -0.64290100
 I                 -1.87072900   -0.22311100   -0.08036700
 O                  1.15079800    0.23294500    1.25200300
 H                  0.58069100   -0.51158100    1.01512700
 F                  3.13378000    0.23929700   -0.13203300
 H                  2.05432700    0.12311500    0.72579800
 O                  5.59477600   -0.62774800   -0.27964800
 H                  5.42967700   -1.53171200   -0.56379600
 H                  4.67414700   -0.25382300   -0.19755100

12
2PC'a(Y=F,n=2,OH-SN2)
 C                  1.39937800    2.43544600    0.55000700
 H                  0.73115500    3.28201700    0.78942900
 H                  2.43474200    2.80426800    0.50413300
 H                  1.31899700    1.68678000    1.35621200
 I                 -1.50466800   -0.30716300    0.06815900
 H                  0.22238300    1.41304600   -0.62599500
 F                  3.99350200   -1.53929000    0.51532900
 H                  3.19689300   -1.26713400    0.03201900
 O                  1.08958600    1.87281100   -0.71971900
 O                  1.97781800   -0.80912300   -0.80811100
 H                  1.87983000    0.16223500   -0.87943100
 H                  1.08636600   -1.07012600   -0.50416600

12
2PC'b(Y=F,n=2,OH-SN2)
 C                  1.91352700    1.58214000    1.00847400
 H                  1.20324400    2.35169100    1.34803300
 H                  2.93820300    1.97489200    1.07185700
 H                  1.81888900    0.69290500    1.65169800
 I                 -1.48112600   -0.00590800   -0.08717600
 H                  0.73583100    0.92107100   -0.42162900
 F                  3.26412000   -0.52941200   -1.04282700
 H                  2.62647600    0.18281500   -0.82427700
 O                  1.67040900    1.25646400   -0.36358200
 O                  1.52297800   -2.13477500    0.89300500
 H                  2.10880500   -1.78380800    0.20678500
 H                  0.66290900   -1.72809500    0.68706800

12
2PC'c(Y=F,n=2,OH-SN2)
 C                 -2.21271300   -1.35235200   -0.01678000
 H                 -2.28086000   -1.51065100    1.07317800
 H                 -1.15235200   -1.36452500   -0.31101600
 H                 -2.74972400   -2.16320700   -0.52941700
 I                  1.96223900   -0.09656100    0.02108100
 H                 -2.18991700    0.61392200   -0.20690500
 H                 -4.29862500    0.05251100    0.00464200
 O                 -2.82633400   -0.11761100   -0.40043800
 O                 -0.93128100    1.76340900    0.06756400
 H                 -0.10163900    1.23794500    0.21279100
 H                 -0.72714700    2.22955800   -0.75147100
 F                 -5.24013200    0.10776700    0.23939800

12
2PC'd(Y=F,n=2,OH-SN2)
 C                 -2.06962700    0.25587700    1.49212500
 H                 -1.33842000    0.98504500    1.87135500
 H                 -1.93294100   -0.70080700    2.02228000
 H                 -3.08904100    0.62652600    1.66744400
 I                  1.46729500   -0.33679600   -0.03073600
 O                 -1.91738300    0.09161300    0.07952100
 H                 -0.97325500   -0.17052800   -0.08638700
 F                 -3.85449200   -1.24859300   -0.84325000
 H                 -3.07278300   -0.76845800   -0.54026400
 O                 -0.49692900    2.80750400   -0.53781400
 H                 -1.21540300    2.16063700   -0.56719500
 H                  0.27790900    2.22690200   -0.43537000

12
2PC'e(Y=F,n=2,OH-SN2)
 C                 -1.50934000    1.25858400   -1.18510800
 H                 -0.86658900    2.09132500   -0.86347900
 H                 -2.54831300    1.60295400   -1.28285600
 H                 -1.14764000    0.88841000   -2.15809700
 I                  1.85049200   -0.07524500    0.12295600
 H                 -0.54064100   -0.00580700   -0.02004600
 F                 -3.24473200   -1.49027200   -0.66963100
 H                 -2.48712700   -0.89426800   -0.50833000
 O                 -1.49646900    0.22140200   -0.20060200
 O                 -4.11058100    0.49811900    1.37190600
 H                 -3.16102000    0.67204800    1.30299300
 H                 -4.20970900   -0.26190100    0.78003800

9
CH3OH(H2O)
 C                 -1.48697300   -0.48988500   -0.00025300
 H                 -1.21827000   -1.12901000   -0.85036900
 H                 -2.55821700   -0.24007500   -0.06593800
 H                 -1.29161000   -1.04249600    0.93304500
 O                 -0.67188000    0.68390400   -0.10077300
 H                 -0.87342400    1.26468300    0.64114300
 O                  2.05818700   -0.21140000    0.10136200
 H                  1.17494500    0.16919900   -0.04568500
 H                  2.59795400    0.13697100   -0.61539100

7 
Cl-(H2O)2
 O                 -1.13492900    1.57844800    0.09173400
 O                 -1.51006700   -1.46416100   -0.01072800
 H                 -0.26178800    1.11412500    0.18773000
 H                 -1.16317500    1.73493700   -0.85844100
 H                 -0.53792100   -1.35281000   -0.03661600
 H                 -1.78040900   -0.54132000    0.10865100
 Cl                 1.46489800   -0.10995400   -0.00290400

12
2XC'a(Y=Cl,n=2,H2O-SN2)
 C                 -3.62365500    0.19975400    0.43366100
 H                 -3.87118800   -0.50038800    1.24068500
 H                 -4.22132000   -0.02934600   -0.45697800
 H                 -3.81813100    1.22865400    0.75976700
 I                 -1.52682900    0.00288100   -0.05055800
 O                  1.21266200   -0.31458000   -0.76233300
 H                  1.65293600   -1.09201400   -0.38085400
 H                  1.88726500    0.37637100   -0.57339800
 Cl                 3.88904800    1.14662000    0.13749000
 O                  3.45465900   -1.90396800    0.39876000
 H                  3.92531200   -2.14539100   -0.40649000
 H                  3.65660400   -0.93328100    0.46612200

12
2XC'b(Y=Cl,n=2,H2O-SN2)
 C                  3.19841900   -0.80646000   -0.24329200
 H                  3.84424300   -0.10285400    0.29495500
 H                  3.42258300   -0.77916400   -1.31610600
 H                  3.34154600   -1.82185300    0.14447100
 I                  1.13894600   -0.23658400    0.04991300
 O                 -1.62251100    0.71653400    0.49053600
 H                 -1.79077800    0.70100400    1.43920000
 H                 -2.37208200    0.13078400    0.14180800
 Cl                -3.90637600   -1.06137700   -0.18602600
 O                 -0.70183100    3.27137300   -0.26617800
 H                 -1.17965200    2.44239600   -0.05274700
 H                  0.18259300    2.94753300   -0.46961300

12
2XTS'(Y=Cl,n=2,H2O-SN2)
 C                  2.19222700    1.48265800   -0.26976300
 H                  2.76836900    1.43695500   -1.20082500
 H                  2.85819200    1.64828200    0.58482800
 H                  1.41697700    2.25697700   -0.32337200
 I                  1.15122700   -0.37962400   -0.00420400
 O                 -1.41596900   -2.31427900    0.22185200
 H                 -1.68356000   -2.40392300    1.14270100
 H                 -1.94714900   -1.52719300   -0.06296400
 Cl                -3.18731500    0.22182100   -0.28587500
 O                 -1.17669700    2.57112000    0.44260600
 H                 -0.80881000    2.04593700    1.16209000
 H                 -1.84673900    1.94142900    0.08312400

12
2XTSiso(Y=Cl,n=2,H2O-SN2)
 C                 -3.51118600    0.13642100   -0.02928100
 H                 -3.87315200    0.03076000   -1.05847600
 H                 -3.76349200    1.12935500    0.36009100
 H                 -3.94725200   -0.64257800    0.60662200
 I                 -1.37043000   -0.07969300   -0.02689200
 O                  1.77256600   -1.51891000    0.17828200
 H                  1.75940700   -1.61683300    1.13681400
 H                  1.94901000   -0.54393800    0.07332200
 Cl                 2.41189500    1.46634900    0.08377500
 O                  4.76098900   -0.79846500   -0.24695500
 H                  4.30073100    0.06108500   -0.16762200
 H                  4.00398100   -1.40159000   -0.22458900

12
2XC(Y=Cl,n=2,H2O-SN2)
 C                 -3.05019600    0.83599500    0.23328000
 I                 -1.09931400   -0.11782300    0.03990500
 O                  3.56525400    0.83305900    1.38467000
 H                 -2.99261600    1.61198200    1.00674800
 H                 -3.79047800    0.07790400    0.51816400
 H                 -3.32601500    1.28488900   -0.72914400
 H                  3.34969300    1.35471100    0.59610000
 H                  3.09472100    0.00409300    1.18073900
 O                  2.30838000    1.50379400   -1.30016900
 H                  1.42521300    1.81090600   -1.06235900
 H                  2.22639600    0.53499300   -1.13514600
 Cl                 1.74051800   -1.42033200   -0.26857200

12
2XTS(Y=Cl,n=2,H2O-SN2)
 C                 -2.31951600   -1.31213600   -0.26946000
 I                 -1.12596300    0.43921000    0.08089900
 O                  1.53656700   -1.97967600   -1.16170000
 H                 -3.11412300   -1.06339200   -0.98160500
 H                 -2.74625500   -1.65045800    0.68125100
 H                 -1.63973200   -2.06420000   -0.68657300
 H                  1.75450600   -2.07600600   -0.22035500
 H                  1.77650000   -1.04174400   -1.29099400
 O                  2.18703400   -1.16684300    1.66034300
 H                  1.27913900   -0.90353800    1.85352300
 H                  2.47733000   -0.42604300    1.06794700
 Cl                 2.58923200    1.11718800   -0.41666200

12
2RC(Y=Cl,n=2,H2O-SN2)
 C                  0.09164800   -0.40675300   -0.15317600
 I                  2.21548800    0.04995200    0.07488500
 O                 -2.54300300    1.46126700   -1.44401000
 H                 -0.29634800   -0.66567600    0.83400900
 H                  0.01533300   -1.25730100   -0.83415700
 H                 -0.39479200    0.48429500   -0.56128800
 H                 -2.99627100    1.80875200   -0.66080900
 H                 -2.67415600    0.50057000   -1.30620500
 O                 -3.93893700    1.24416700    1.26228900
 H                 -3.23095900    1.27465700    1.91458800
 H                 -3.80815300    0.35026700    0.85551000
 Cl                -3.10175700   -1.43211700   -0.10810000

12
2invTS'(Y=Cl,n=2,H2O-SN2)
 C                  0.20844100    0.23381700   -0.56451300
 H                  0.46173500   -0.10216800    0.43479200
 H                  0.02678500   -0.49532100   -1.34359400
 H                 -0.04625000    1.27110900   -0.74003000
 I                 -2.44358700   -0.06191800    0.11280700
 H                  2.59834100   -0.26648100   -0.83682000
 H                  3.92333200    0.81578200    0.72046200
 O                  2.02972200    0.50470000   -1.15136700
 O                  3.71913000    1.78697500    0.67704700
 H                  2.41829800    1.21901000   -0.60130700
 H                  4.49353200    2.15058100    0.23399800
 Cl                 4.02311200   -1.23806900    0.19619800

12
2PC'a(Y=Cl,n=2,H2O-SN2)
 C                 -1.07681700    2.48028600   -0.56248100
 H                 -0.48192300    3.33407500   -0.92902400
 H                 -2.11550900    2.80342200   -0.40933600
 H                 -1.05909300    1.67857100   -1.31832800
 I                  1.79712800   -0.36327200   -0.09876200
 H                  0.28218600    1.57685500    0.52891000
 H                 -2.47411500   -0.72948700    0.43258400
 O                 -0.58300600    2.01968900    0.69761800
 O                 -1.46765100   -0.49055600    1.09199400
 H                 -1.30119900    0.49047600    1.06139300
 H                 -0.63826400   -0.84213900    0.68363700
 Cl                -3.79963000   -0.95136200   -0.33867500

12
2PC'b(Y=Cl,n=2,H2O-SN2)
 C                  1.35788000    1.57267200    1.30667200
 H                  0.50162200    2.17718600    1.62759700
 H                  2.29687000    2.12407200    1.43094600
 H                  1.38779400    0.62066200    1.85358500
 I                 -1.77135700   -0.05659200   -0.17642700
 H                  0.30731600    0.86655200   -0.26279100
 Cl                 3.35817000   -0.28438100   -0.81763700
 H                  2.06559100    0.64985400   -0.46258700
 O                  1.21005500    1.32300300   -0.11364500
 O                  1.26031400   -1.91307600    1.31999900
 H                  0.40911000   -1.66433400    0.92362800
 H                  1.91451100   -1.65556700    0.64922400

12
2PC'c(Y=Cl,n=2,H2O-SN2)
 C                  1.66726500   -1.39345700   -0.02580900
 H                  1.91155200   -1.44365400   -1.09671600
 H                  0.57833400   -1.39297100    0.11811600
 H                  2.13033300   -2.23548200    0.50218900
 I                 -2.34477400   -0.08041500   -0.02750100
 H                  1.61608000    0.60031300    0.29691500
 Cl                 4.86402800    0.08249100   -0.15942600
 H                  3.34749900   -0.02730500    0.24273900
 O                  2.20653800   -0.18214900    0.55109200
 O                  0.53887400    1.70667400   -0.07837500
 H                 -0.32815000    1.22229000   -0.18248900
 H                  0.36199400    2.30098000    0.66017000

12
2PC'd(Y=Cl,n=2,H2O-SN2)
 C                 -1.52081900    0.97049600    1.49148900
 H                 -0.71064300    1.69138900    1.66548700
 H                 -1.40744000    0.11415000    2.17309300
 H                 -2.49605400    1.44765000    1.65247100
 I                  1.70177000   -0.52305100   -0.01344400
 O                 -1.48838100    0.54159800    0.12100000
 H                 -0.61264200    0.07877500   -0.03366900
 H                 -2.62926300   -0.16922700   -0.18493900
 O                  0.53991200    2.91239500   -0.74239100
 H                 -0.31416800    2.48310000   -0.87820300
 H                  1.11973400    2.14718300   -0.57235800
 Cl                -3.90768600   -0.79566000   -0.41689200

12
2PC'e(Y=Cl,n=2,H2O-SN2)
 C                  1.21270800    1.45359500    0.49180500
 H                  0.49057500    2.23480400    0.23071800
 H                  2.24465200    1.77521600    0.31203900
 H                  1.07467900    1.14350600    1.53586000
 I                 -2.24340600   -0.04052200   -0.02063300
 H                 -0.02400000    0.04556700   -0.30564700
 Cl                 3.03289000   -1.48197100    0.12847800
 H                  1.69173400   -0.45698200   -0.20106900
 O                  0.96424900    0.33266500   -0.39466800
 O                  4.71735300    1.21176900   -0.16962700
 H                  4.84818000    1.17045800   -1.12284100
 H                  4.28648200    0.35157200    0.02388700

12
2FSTS'a(Y=Cl,n=2,H2O-SN2)
 C                  0.66531700   -0.80585600    1.03864200
 H                  1.37107600   -1.53164500    0.64104000
 H                 -0.22254900   -1.16683800    1.54695800
 H                  1.06027400    0.17646100    1.29879700
 I                 -2.06768400    0.05647100   -0.00683000
 O                  1.05965900   -0.19549500   -1.08127300
 H                  0.23662100    0.31325700   -1.17068400
 Cl                 3.32470400    1.32428000    0.16494300
 H                  1.77779400    0.44734000   -0.80131000
 O                  3.67149200   -1.83000700   -0.08430300
 H                  3.27482800   -1.84016100   -0.96318800
 H                  3.72810500   -0.86497700    0.09907800

12
2FSTS'b(Y=Cl,n=2,H2O-SN2)
 C                 -0.94542100   -0.01093800    1.43810100
 H                 -0.76001200    1.03918700    1.66023100
 H                 -0.23695800   -0.73563100    1.82845000
 H                 -1.96572200   -0.34505800    1.21814200
 I                  1.67494600   -0.45357200   -0.07814400
 O                 -1.40169900    0.66324300   -0.65422500
 H                 -0.80214900    0.04879400   -1.10446100
 Cl                -3.97455300   -0.63655100   -0.13560300
 H                 -2.32699200    0.24056300   -0.65492800
 O                  0.16933800    3.05453500    0.04567200
 H                 -0.51861400    2.47156500   -0.31477600
 H                  0.93710600    2.46467000    0.05404400

7
Br-(H2O)2
 O                  1.80281000    1.54350400   -0.08852200
 O                  2.11452900   -1.47777600    0.00958700
 H                  0.90113300    1.15942200   -0.22015900
 H                  1.80766500    1.69233900    0.86367800
 H                  1.14147700   -1.41837600    0.03680400
 H                  2.34246100   -0.54134500   -0.10035600
 Br                -1.07232700   -0.04051000    0.00147200

12
2XC'a(Y=Br,n=2,H2O-SN2)
 C                 -4.27800900   -0.43505200   -0.42991100
 H                 -4.57715700    0.18707600   -1.28194500
 H                 -4.90112600   -0.20174600    0.44181500
 H                 -4.37777900   -1.49600900   -0.68855700
 I                 -2.21295800   -0.02413100    0.04827700
 O                  0.50646800    0.56895200    0.75869100
 H                  0.89842400    1.36117300    0.35304900
 H                  1.23207100   -0.07609600    0.63120900
 O                  2.52488500    2.40406200   -0.39588700
 H                  2.94182300    2.71214700    0.41664900
 H                  2.90134700    1.49283800   -0.47908700
 Br                 3.55961100   -0.68212100   -0.06499400

12
2XC'b(Y=Br,n=2,H2O-SN2)
 C                  3.73504300   -1.13993500   -0.25692500
 H                  4.46555100   -0.57528900    0.33386800
 H                  3.98086000   -1.07669600   -1.32327500
 H                  3.71798100   -2.18783400    0.06416800
 I                  1.77833200   -0.29201100    0.05289200
 O                 -0.85179700    1.06150300    0.51042100
 H                 -1.02891700    1.07388900    1.45787900
 H                 -1.66444600    0.59018300    0.16309700
 Br                -3.54939000   -0.49100500   -0.09067800
 O                  0.46973000    3.43866500   -0.28988400
 H                 -0.13738400    2.70480900   -0.06445200
 H                  1.28971000    2.97096700   -0.48361400

12
2XTS'(Y=Br,n=2,H2O-SN2)
 C                  2.67060400    1.54403600   -0.33882000
 H                  3.19194300    1.51695900   -1.30220100
 H                  3.37890300    1.73348200    0.47565500
 H                  1.86672800    2.29033100   -0.34602700
 I                  1.71822400   -0.35650800   -0.01536000
 O                 -0.75246400   -2.43062800    0.31601500
 H                 -1.00467100   -2.50706500    1.24269200
 H                 -1.34049400   -1.69887600    0.01329600
 O                 -0.65618400    2.53726200    0.58769500
 H                 -0.24648500    1.91783000    1.20282600
 H                 -1.37468100    1.97595900    0.22084200
 Br                -2.86547300    0.10140000   -0.16827900

12
2XTSiso(Y=Br,n=2,H2O-SN2)
 C                  3.94326900   -0.28104800    0.01252200
 H                  4.33540800   -0.20876400   -1.00831100
 H                  4.09235500   -1.29315000    0.40530000
 H                  4.43362600    0.45459800    0.66014700
 I                  1.83277800    0.13208800   -0.03234100
 O                 -1.20058500    1.90852200    0.16387400
 H                 -1.15286000    1.95744000    1.12545100
 H                 -1.48947600    0.97069100    0.02221800
 O                 -4.23767700    1.77605000   -0.19756500
 H                 -4.01812400    0.82712300   -0.15697200
 H                 -3.35019000    2.16472600   -0.16778800
 Br                -2.28975700   -1.13324600    0.02938400

12
2XC(Y=Br,n=2,H2O-SN2)
 C                 -3.46114800    0.65590500    0.12739100
 I                 -1.41079600   -0.08233800    0.06337900
 O                  3.02731400    1.91706800    1.27762700
 H                 -3.50413100    1.52282300    0.79796900
 H                 -4.11264500   -0.14288700    0.50247300
 H                 -3.76602300    0.94600300   -0.88555800
 H                  2.66952400    2.22454800    0.42913400
 H                  2.79977900    0.97239600    1.23766100
 O                  1.66011100    1.94236900   -1.40593800
 H                  0.72740400    2.02440500   -1.16991400
 H                  1.82525900    0.99541300   -1.20100400
 Br                 1.75430000   -1.11399200   -0.08022100

12
2XTS(Y=Br,n=2,H2O-SN2)
 C                  2.98143900    0.91432800   -0.40324600
 I                  1.47208200   -0.52929400    0.10573600
 O                 -0.62966800    2.35921800   -1.22520500
 H                  3.67185100    0.46462700   -1.12538500
 H                  3.51446400    1.21026000    0.50706000
 H                  2.45042400    1.76574200   -0.84467500
 H                 -0.80252800    2.49157700   -0.27726900
 H                 -1.05843800    1.49638200   -1.35930200
 O                 -1.29920900    1.88395100    1.63376200
 H                 -0.47763000    1.40537000    1.80127700
 H                 -1.83237000    1.18808200    1.17887800
 Br                -2.45553500   -0.61145100   -0.18095800

12
2RC(Y=Br,n=2,H2O-SN2)
 C                 -0.58479900   -0.26851600    0.17056200
 I                 -2.74006200   -0.02493500   -0.07401900
 O                  1.77881600    1.93311600    1.48800100
 H                 -0.16346800   -0.47985500   -0.81461100
 H                 -0.43049700   -1.11283200    0.84662500
 H                 -0.19341200    0.66358200    0.58980800
 H                  2.15748100    2.32608200    0.68558600
 H                  2.06850500    1.00680600    1.38422700
 O                  3.11026600    2.06051700   -1.22420300
 H                  2.38686000    1.96738200   -1.85379000
 H                  3.20941600    1.13824200   -0.88684100
 Br                 2.87384500   -0.98645200    0.02394900

12
2invTS'(Y=Br,n=2,H2O-SN2)
 C                 -0.49339500    0.42340900    0.56531500
 H                 -0.21724500    0.06334400   -0.41969600
 H                 -0.85623700    1.43614400    0.68703600
 H                 -0.62935400   -0.28542400    1.37228600
 I                 -3.12504700   -0.14748700   -0.11349200
 H                  1.61123100    1.59042600    0.54484700
 H                  1.90621800    0.14904300    0.91762100
 O                  1.26688500    0.88639600    1.14128200
 O                  2.79997400    2.29256100   -0.69268000
 H                  3.49648300    2.78439200   -0.24322400
 H                  3.17092600    1.37509800   -0.73640900
 Br                 3.64488600   -0.77909400   -0.08823100

12
2PC'a(Y=Br,n=2,H2O-SN2)
 C                 -0.40684000    2.56090200   -0.56038600
 H                  0.13042200    3.44349800   -0.94379200
 H                 -1.44938500    2.82770900   -0.34537200
 H                 -0.39339000    1.76350500   -1.31935700
 I                  2.38079900   -0.42216600   -0.11752300
 H                  1.03442400    1.66783200    0.44821100
 H                 -1.66776700   -0.42031100    0.69113900
 O                  0.18277300    2.11421000    0.66994200
 O                 -0.73500000   -0.25391100    1.22835500
 H                 -0.50693100    0.72869000    1.11798600
 H                  0.04143200   -0.68577100    0.77332000
 Br                -3.32892300   -0.49137600   -0.17192800

12
2PC'b(Y=Br,n=2,H2O-SN2) 
 C                  0.59850100    1.80018800    1.31499500
 H                 -0.29872300    2.40085800    1.49914900
 H                  1.50977500    2.39483900    1.43929300
 H                  0.61600800    0.90831900    1.95474800
 I                 -2.31266900   -0.11877800   -0.24165700
 H                 -0.31703100    0.86820600   -0.24739900
 H                  1.42005900    0.78319300   -0.29387500
 O                  0.55744800    1.39840900   -0.08367900
 O                  0.61277600   -1.60113300    1.78526600
 H                 -0.19215100   -1.47728700    1.25644400
 H                  1.33577800   -1.44891200    1.15346200
 Br                 3.01556900   -0.20895200   -0.44162000

12
2PC'c(Y=Br,n=2,H2O-SN2)
 C                  0.84699200   -1.43054800   -0.05709900
 H                  1.14346600   -1.43906700   -1.11437800
 H                 -0.24584700   -1.43277100    0.04564200
 H                  1.29885600   -2.27748800    0.47062200
 H                  0.76338100    0.58534600    0.30445800
 Br                 4.19739000    0.05188800   -0.07450100
 H                  2.39829100   -0.07082800    0.34656000
 O                  1.34293600   -0.22249300    0.58054400
 O                 -0.22405200    1.65933800   -0.09305600
 H                 -1.11241600    1.20163500   -0.17740300
 H                 -0.37146000    2.29994000    0.61278700
 I                 -3.10973500   -0.06781700   -0.02713300  

12
2PC'd(Y=Br,n=2,H2O-SN2)
 C                  0.53115900    1.73010000    0.55538300
 H                  1.50381000    2.18953000    0.34807000
 H                  0.49042000    1.33586800    1.57855000
 H                 -0.29817700    2.42281100    0.37868900
 O                  0.36934400    0.64248800   -0.39723400
 H                  1.14261000   -0.06401500   -0.26150200
 H                 -0.59323000    0.24724200   -0.30856900
 O                  3.96994800    2.08208700   -0.18720900
 H                  4.08954600    2.07306300   -1.14300900
 H                  3.73438900    1.14980300    0.00406000
 I                 -2.74912100   -0.09075800   -0.02333700
 Br                 2.79236400   -1.04918100    0.05668000

12
2PC'e(Y=Br,n=2,H2O-SN2)
 C                 -0.68002300    1.83180000    0.58426700
 H                 -0.63588200    1.41122800    1.59713100
 H                 -1.57739900    2.44812600    0.46536300
 H                  0.23290500    2.39251900    0.35371200
 I                  2.09094800   -0.77858600    0.03160700
 H                  0.00273000    0.13396400   -0.29904400
 H                 -1.77956000    0.26816700   -0.28089900
 O                 -0.79592300    0.76143000   -0.39078500
 O                  2.65770300    2.76550500   -0.18593200
 H                  2.72846700    2.74677500   -1.14682900
 H                  2.62541500    1.81247500    0.03572300
 Br                -3.52088700   -0.26155700   -0.03692000

12
2FSTS'a(Y=Br,n=2,H2O-SN2)
 C                 -0.25752100    0.18123800    1.46971100
 H                  0.02823000    1.21558600    1.65683500
 H                  0.39223000   -0.59700500    1.85917200
 H                 -1.30819800   -0.06448800    1.28268700
 I                  2.29990200   -0.52977600   -0.07895900
 O                 -0.67314100    0.82020100   -0.63896000
 H                 -0.11857200    0.14861900   -1.06716800
 H                 -1.62156400    0.48330200   -0.65789900
 O                  1.11520900    3.09584200    0.00844200
 H                  0.36966100    2.58741800   -0.34792900
 H                  1.82041600    2.43205300    0.00965100
 Br                -3.52709800   -0.30123300   -0.06641800

12
2FSTS'b(Y=Br,n=2,H2O-SN2)
 C                  0.02309200    0.91038200   -1.13199800
 H                  0.63974600    1.75189300   -0.82273800
 H                 -0.90203800    1.10718700   -1.66393500
 H                  0.52472900   -0.04615000   -1.28110400
 I                 -2.61858800   -0.15315600    0.01328600
 O                  0.43500400    0.59836000    1.04723200
 H                 -0.33985500    0.02605100    1.18577700
 H                  1.21599100    0.00245700    0.87358200
 O                  2.73972900    2.53106600    0.04919000
 H                  2.23862200    2.46119000    0.87079300
 H                  3.03022500    1.60479400   -0.08772700
 Br                 3.05260900   -0.83679500   -0.05023400

7
I-(H2O)2
 O                  2.27229100    1.53176200   -0.08315800
 O                  2.66320900   -1.44413000    0.00832300
 H                  1.36135400    1.20894500   -0.27030700
 H                  2.22997300    1.67290000    0.86986600
 H                  1.69322900   -1.49443500    0.03734400
 H                  2.79419700   -0.48673900   -0.09073800
 I                 -0.89741000   -0.03022100    0.00099100

12
2XC'a(Y=I,n=2,H2O-SN2)
 C                 -4.87163100   -0.56034300   -0.45230000
 H                 -5.16550500    0.00124300   -1.34695000
 H                 -5.52246100   -0.29440100    0.38908500
 H                 -4.93310700   -1.63723000   -0.64894700
 I                 -2.83420600   -0.05932900    0.04899600
 O                 -0.11789100    0.66137600    0.79104400
 H                  0.26445500    1.44870900    0.36352400
 H                  0.61803700    0.02759600    0.71238100
 O                  1.69979400    2.63259600   -0.39760100
 H                  2.10650600    2.97861700    0.40545600
 H                  2.20987000    1.80054700   -0.53325400
 I                  3.34357900   -0.45604500   -0.04475200

12
2XC'b(Y=I,n=2,H2O-SN2)
 C                  4.27479800   -1.27192100   -0.24117200
 H                  5.03520400   -0.71440700    0.31747600
 H                  4.51021100   -1.26657000   -1.31154600
 H                  4.21324800   -2.30233700    0.12701400
 I                  2.36283400   -0.32451000    0.04814900
 O                 -0.22827000    1.18140500    0.48554900
 H                 -0.43317500    1.19024000    1.42803900
 H                 -1.05220500    0.77499500    0.11175700
 I                 -3.28927200   -0.29882400   -0.05427100
 O                  1.28866700    3.47474800   -0.28235300
 H                  0.62156800    2.79279400   -0.07090700
 H                  2.07438100    2.94429200   -0.45590800

12
2XTS'(Y=I,n=2,H2O-SN2)
 C                  3.03621600    1.61047600   -0.39920000
 H                  3.47076700    1.62082000   -1.40483800
 H                  3.80267500    1.82432200    0.35401600
 H                  2.19492800    2.31016600   -0.32205700
 I                  2.22153400   -0.34514800   -0.02937600
 O                 -0.21175200   -2.55987800    0.39068600
 H                 -0.47419900   -2.58288100    1.31779700
 H                 -0.81709400   -1.87449400    0.03555700
 O                 -0.13807000    2.55507100    0.71309300
 H                  0.20479800    1.84707800    1.27211600
 H                 -0.90963000    2.10655900    0.31142600
 I                 -2.65343900    0.06447000   -0.12155000

12
2XTSiso(Y=I,n=2,H2O-SN2)
 C                  4.34605300   -0.42420600    0.06092600
 H                  4.58523400   -1.03924200   -0.81377300
 H                  4.51560300   -0.99234700    0.98239700
 H                  4.94846000    0.49106800    0.05998300
 I                  2.26644500    0.11574400   -0.03445500
 O                 -0.65192200    2.18716100    0.09500100
 H                 -0.56729200    2.18638300    1.05583000
 H                 -1.03595800    1.29408600   -0.07382800
 O                 -3.62185900    2.66338400   -0.11204800
 H                 -3.68294500    1.69412100   -0.08987700
 H                 -2.65909400    2.78853300   -0.11611200
 I                 -2.22852200   -0.92106000    0.01117600

12
2XC(Y=I,n=2,H2O-SN2)
 C                 -3.84634800    0.34683500    0.09619900
 I                 -1.72410600   -0.15338100    0.06723800
 O                  2.25877500    2.84416800    1.17930100
 H                 -3.97585900    1.29500500    0.63142500
 H                 -4.38764800   -0.45623000    0.61053800
 H                 -4.19999300    0.44122900   -0.93745300
 H                  1.82353100    2.91720800    0.31301600
 H                  2.32496200    1.88160500    1.27665600
 O                  0.93266000    2.32971000   -1.43910900
 H                  0.02409300    2.14265300   -1.16738200
 H                  1.35809600    1.46059100   -1.28736900
 I                  1.81051000   -0.84952600   -0.02833500

12
2XTS(Y=I,n=2,H2O-SN2)
 C                  3.47993400    0.56727100   -0.22699800
 I                  1.79860600   -0.74452500    0.07260800
 O                  0.96351300    2.87095000   -0.96376000
 H                  4.10102600    0.15744700   -1.03105800
 H                  4.04793000    0.62755800    0.70778700
 H                  3.05220900    1.53906400   -0.50358900
 H                  0.47756000    2.74199000   -0.12140000
 H                  0.50998000    2.25068200   -1.54767500
 O                 -0.46385100    2.17558100    1.39394900
 H                  0.11085600    1.46274500    1.70175900
 H                 -1.19555100    1.65748600    0.98301800
 I                 -2.47749100   -0.27835900   -0.11540800

12
2RC(Y=I,n=2,H2O-SN2)
 C                 -1.04208300   -0.20211100    0.17948900
 I                 -3.20595600   -0.12800500   -0.07404500
 O                  1.03957200    2.28926900    1.48118000
 H                 -0.60246800   -0.39665500   -0.80173200
 H                 -0.82539000   -1.02189700    0.86910500
 H                 -0.72391300    0.76376400    0.58511000
 H                  1.37920900    2.65995500    0.64950400
 H                  1.46635500    1.41520400    1.48050300
 O                  2.32461400    2.58490800   -1.20282600
 H                  1.62853900    2.34590000   -1.82547200
 H                  2.64389600    1.70348800   -0.90524300
 I                  2.72242400   -0.72577800    0.01073300

12
2invTS'(Y=I,n=2,H2O-SN2)
 C                 -1.09703500    0.49481400    0.56909200
 H                 -0.81861300    0.12510800   -0.41201500
 H                 -1.52188200    1.48628400    0.66551900
 H                 -1.21999000   -0.20797200    1.38392000
 I                 -3.72416800   -0.21471400   -0.11473200
 H                  0.93759100    1.74808200    0.51674600
 H                  1.28620200    0.33404100    0.96815600
 O                  0.61173200    1.04659100    1.13236500
 O                  1.99606500    2.57824200   -0.67875400
 H                  2.62339500    3.15160800   -0.22291100
 H                  2.49940100    1.73361600   -0.77210800
 I                  3.38329500   -0.54638600   -0.05830100

12
2PC'a(Y=I,n=2,H2O-SN2)
 C                  0.16781600    2.60911900   -0.56064900
 H                  0.69440700    3.50107200   -0.93519300
 H                 -0.87159500    2.86356900   -0.31908400
 H                  0.17195200    1.82431900   -1.33221500
 I                  2.89415500   -0.46041600   -0.12989800
 H                  1.62999000    1.69226900    0.40527000
 H                 -1.04150600   -0.32994100    0.81260600
 O                  0.78740100    2.14384400    0.65108000
 O                 -0.12673800   -0.16021600    1.29136900
 H                  0.11171900    0.82629100    1.13040700
 H                  0.63229100   -0.61997600    0.81931200
 I                 -3.03791800   -0.31847700   -0.11079700

12
2PC'b(Y=I,n=2,H2O-SN2)
 C                  0.17196500   -1.45519700   -0.06189300
 H                  0.49497300   -1.44728400   -1.11078100
 H                 -0.92251800   -1.45621300    0.01857800
 H                  0.61592700   -2.30361200    0.46934500
 H                  0.06588600    0.58094200    0.31267900
 I                  3.77202800    0.03811000   -0.04950200
 H                  1.66524200   -0.09514400    0.40645700
 O                  0.64383300   -0.24655900    0.60222400
 O                 -0.86079200    1.63009900   -0.08967300
 H                 -1.76210700    1.18834700   -0.16905400
 H                 -0.99131200    2.28942600    0.60248800
 I                 -3.74301300   -0.05874400   -0.03085300

12
2PC'c(Y=I,n=2,H2O-SN2)
 C                 -0.00007100    1.97259600    1.19984500
 H                 -0.90471400    2.58259800    1.29011600
 H                  0.90644200    2.57961100    1.29141000
 H                 -0.00194200    1.14386100    1.91933100
 I                 -2.79187500   -0.17212500   -0.27834400
 H                 -0.86132900    0.85754000   -0.29480100
 H                  0.86139600    0.85743100   -0.29465200
 O                  0.00005100    1.43777000   -0.15898700
 O                 -0.00040000   -1.31597600    2.08546200
 H                 -0.76682900   -1.29192100    1.48939500
 H                  0.76549600   -1.29237200    1.48871700
 I                  2.79196300   -0.17215200   -0.27826700

12
2PC'd(Y=I,n=2,H2O-SN2)
 C                 -0.06391400    1.88378100    0.57627300
 H                  0.86063200    2.42664200    0.35171100
 H                 -0.03985600    1.45754200    1.58663100
 H                 -0.95345400    2.50733200    0.44164600
 I                  2.62669100   -0.80066300    0.03114500
 O                 -0.17400800    0.81077800   -0.40539600
 H                  0.62169300    0.16109400   -0.30082700
 H                 -1.11876400    0.34422700   -0.31210200
 O                  3.26488100    2.73427600   -0.17513500
 H                  3.36660300    2.72980800   -1.13340900
 H                  3.22542100    1.77912600    0.03414400
 I                 -3.19849800   -0.16290100   -0.02135600

12
2FSTS'a(Y=I,n=2,H2O-SN2)
 C                 -0.53176000    0.96080800   -1.17930600
 H                  0.08942900    1.81426300   -0.91295300
 H                 -1.47494700    1.13646500   -1.68763400
 H                 -0.04010500   -0.00300400   -1.30893600
 I                 -3.10386300   -0.24282600    0.01704800
 O                 -0.12844600    0.78553600    1.01924600
 H                 -0.88320900    0.18866800    1.17673100
 H                  0.67844300    0.21871700    0.91389000
 O                  1.90799100    2.94123800    0.04064000
 H                  1.37830500    2.74820000    0.82456500
 H                  2.39663800    2.10414500   -0.08439000
 I                  2.85498800   -0.58333400   -0.02317100

12
2FSTS'b(Y=I,n=2,H2O-SN2)
 C                  0.32899800    0.29905900    1.47596800
 H                  0.67613400    1.32144200    1.62151200
 H                  0.94294300   -0.50450900    1.87223900
 H                 -0.73569000    0.10646800    1.31664300
 I                  2.85405000   -0.56788500   -0.07521100
 O                 -0.06875300    0.85883100   -0.65872600
 H                  0.47928700    0.15971400   -1.05295700
 H                 -1.01852600    0.55759400   -0.70807100
 O                  1.82826000    3.08774600   -0.01833600
 H                  1.05653000    2.64017900   -0.39707500
 H                  2.48765300    2.37772000   -0.02132400
 I                 -3.23024500   -0.18731500   -0.03932200

