92
INT1
 Ni                 -0.158381  0.962293  -0.547785
 C                 -0.425916  2.496461  -1.845783
 H                 0.501290  2.962465  -2.182437
 P                 -1.266638  -0.802585  -0.069695
 P                 1.940757  0.739642  -0.057502
 C                 2.989281  2.237081  0.164501
 C                 4.391504  2.213019  0.108929
 C                 2.345427  3.455117  0.423556
 C                 5.137365  3.371924  0.310668
 H                 4.909014  1.283677  -0.101774
 C                 3.077349  4.624756  0.635154
 H                 1.262530  3.486667  0.454045
 C                 4.462912  4.560287  0.573635
 H                 6.221085  3.367865  0.267028
 H                 2.589561  5.572731  0.834278
 C                 2.254144  -0.130028  1.530361
 C                 2.397869  0.599100  2.722655
 C                 2.125314  -1.526364  1.606082
 C                 2.393238  -0.048890  3.958834
 H                 2.500606  1.677762  2.682585
 C                 2.120565  -2.142812  2.848009
 H                 2.015730  -2.132884  0.718343
 C                 2.247835  -1.435237  4.037828
 H                 2.505579  0.529874  4.870868
 H                 2.235257  -1.961688  4.985276
 C                 2.960863  -0.218421  -1.249648
 C                 2.639708  -0.066417  -2.607551
 C                 4.011331  -1.080616  -0.904019
 C                 3.334803  -0.756695  -3.597862
 H                 1.817580  0.586766  -2.879716
 C                 4.710036  -1.792026  -1.879907
 H                 4.281762  -1.215716  0.136861
 C                 4.356886  -1.617884  -3.212234
 H                 3.091698  -0.646137  -4.648977
 H                 5.514431  -2.471762  -1.621223
 C                 -0.384438  -2.379098  -0.390511
 C                 0.436271  -2.426499  -1.529578
 C                 -0.386417  -3.474355  0.483300
 C                 1.245451  -3.528720  -1.792051
 H                 0.463890  -1.570788  -2.193655
 C                 0.428303  -4.581431  0.244312
 H                 -0.996864  -3.454350  1.378178
 C                 1.233119  -4.586471  -0.888366
 H                 1.898555  -3.559300  -2.656676
 H                 0.459756  -5.420646  0.929743
 C                 -1.845156  -1.037384  1.656835
 C                 -2.995869  -1.761300  2.006013
 C                 -1.065578  -0.477479  2.680726
 C                 -3.365608  -1.920151  3.341338
 H                 -3.610649  -2.203435  1.229700
 C                 -1.412140  -0.638374  4.020993
 H                 -0.179947  0.089714  2.421497
 C                 -2.562316  -1.355956  4.326722
 H                 -4.254577  -2.473125  3.624640
 H                 -0.804939  -0.219435  4.815291
 C                 -2.829265  -1.044587  -1.008513
 C                 -3.897132  -0.164667  -0.763881
 C                 -2.953664  -1.962595  -2.059778
 C                 -5.056005  -0.198063  -1.534279
 H                 -3.825159  0.552141  0.045386
 C                 -4.103893  -2.003398  -2.850920
 H                 -2.145742  -2.653751  -2.270933
 C                 -5.136616  -1.118300  -2.574849
 H                 -5.883670  0.474339  -1.339501
 H                 -4.205237  -2.710847  -3.666728
 F                 -2.915493  -1.507921  5.622064
 F                 -6.255013  -1.149443  -3.335361
 F                 2.033650  -5.650624  -1.117408
 F                 1.981693  -3.488669  2.903047
 F                 5.025560  -2.306904  -4.162980
 F                 5.182281  5.687908  0.770082
 C                 -0.860647  1.376658  -2.549496
 H                 -1.884816  1.021382  -2.484930
 H                 -0.316607  1.010328  -3.419425
 B                 -1.110366  3.025700  -0.511763
 H                 -0.702156  4.106272  -0.122559
 H                 -0.749741  2.216901  0.451407
 C                 -2.709683  3.053472  -0.390642
 C                 -4.933314  3.241274  -0.751491
 C                 -4.752577  3.065133  0.582291
 H                 -5.828914  3.374631  -1.335737
 H                 -5.459959  3.010560  1.393466
 N                 -3.386798  2.955250  0.786549
 N                 -3.672775  3.237947  -1.329955
 C                 -3.458199  3.437155  -2.760414
 H                 -2.391471  3.530296  -2.941926
 H                 -3.840634  2.575641  -3.312934
 H                 -3.980896  4.341639  -3.078856
 C                 -2.759707  2.753492  2.089975
 H                 -2.292392  1.769292  2.134913
 H                 -1.998377  3.516164  2.255780
 H                 -3.530573  2.832432  2.856635
80
INT2a
 Ni                 -0.189515  -0.055779  -0.068292
 C                 -1.664009  0.049643  -1.466680
 H                 -2.517201  0.601779  -1.079242
 P                 2.010953  -0.015109  -0.121767
 C                 2.779225  1.476421  -0.859553
 C                 2.040054  2.671547  -0.842806
 C                 4.068855  1.485156  -1.410885
 C                 2.581437  3.851623  -1.350430
 H                 1.033763  2.687410  -0.437413
 C                 4.616882  2.654845  -1.935623
 H                 4.651954  0.571729  -1.441587
 C                 3.861292  3.820701  -1.891377
 H                 2.020903  4.779805  -1.338989
 H                 5.609057  2.672605  -2.373134
 C                 2.743032  -0.030103  1.556306
 C                 2.514728  -1.163679  2.357116
 C                 3.407824  1.066191  2.120536
 C                 2.954089  -1.214607  3.676196
 H                 1.989571  -2.016069  1.935895
 C                 3.842962  1.037055  3.447726
 H                 3.590344  1.952218  1.523386
 C                 3.610860  -0.104761  4.201124
 H                 2.791845  -2.087357  4.299184
 H                 4.356916  1.881100  3.894328
 C                 2.905493  -1.392429  -0.928064
 C                 2.268856  -2.044143  -1.995659
 C                 4.181059  -1.826795  -0.534048
 C                 2.893220  -3.090790  -2.672061
 H                 1.268525  -1.740255  -2.283742
 C                 4.815878  -2.877522  -1.194661
 H                 4.679344  -1.346771  0.301411
 C                 4.159031  -3.488071  -2.257479
 H                 2.411434  -3.602725  -3.497685
 H                 5.799612  -3.225624  -0.899384
 F                 4.032661  -0.143975  5.484621
 F                 4.767931  -4.507981  -2.900630
 F                 4.387826  4.958357  -2.395757
 C                 -0.651911  0.780744  -2.066298
 H                 0.091671  0.307686  -2.701010
 H                 -0.700591  1.864940  -2.137339
 B                 -1.498462  -1.505109  -1.202800
 H                 -0.463794  -1.664923  -0.423159
 H                 -1.170839  -2.187287  -2.158074
 C                 -2.748901  -2.170179  -0.456955
 C                 -4.863703  -2.774707  0.044731
 C                 -4.045959  -3.349162  0.963868
 H                 -5.934117  -2.799616  -0.069198
 H                 -4.260625  -3.986898  1.805521
 N                 -2.752175  -2.966963  0.641773
 N                 -4.050800  -2.060917  -0.819741
 C                 -4.548022  -1.288821  -1.956476
 H                 -4.926477  -0.323478  -1.619263
 H                 -3.731970  -1.136386  -2.659253
 H                 -5.350698  -1.849695  -2.437868
 C                 -1.561826  -3.424804  1.354820
 H                 -1.067302  -4.221411  0.794095
 H                 -0.874559  -2.589384  1.476436
 H                 -1.869558  -3.803240  2.329774
 O                 -1.187411  3.353241  0.418287
 C                 -1.480125  2.265195  0.901575
 C                 -0.526299  1.291953  1.427552
 C                 -0.853953  -0.011948  1.848826
 H                 -1.895298  -0.317580  1.883967
 H                 -0.191177  -0.509131  2.552299
 H                 0.413200  1.742711  1.731409
 O                 -2.777877  1.844781  0.984566
 C                 -3.749307  2.655775  0.319237
 H                 -3.353441  2.999239  -0.640545
 H                 -3.946090  3.550885  0.923569
 C                 -5.006623  1.843821  0.135519
 C                 -5.892179  2.165008  -0.900924
 C                 -5.327387  0.791876  1.001144
 C                 -7.082339  1.455314  -1.064812
 H                 -5.644806  2.971910  -1.585675
 C                 -6.518179  0.082432  0.838064
 H                 -4.635693  0.529552  1.793127
 C                 -7.399682  0.410408  -0.193787
 H                 -7.757115  1.713593  -1.875349
 H                 -6.755465  -0.728557  1.519916
 H                 -8.325759  -0.142536  -0.319450
80
INT2b
 Ni                 -0.859935  -0.214894  -0.377983
 C                 -1.170567  1.094822  1.166677
 H                 -0.322350  1.191942  1.843570
 P                 1.349374  -0.538612  -0.003856
 C                 1.631020  -1.434505  1.570736
 C                 0.586419  -2.219535  2.086209
 C                 2.853437  -1.397950  2.261429
 C                 0.753848  -2.949386  3.262662
 H                 -0.364592  -2.267667  1.568474
 C                 3.032070  -2.114271  3.443064
 H                 3.673538  -0.802995  1.874870
 C                 1.973896  -2.879174  3.923209
 H                 -0.046382  -3.559897  3.665800
 H                 3.969609  -2.090944  3.987710
 C                 2.150023  -1.642815  -1.225841
 C                 2.078003  -1.286700  -2.584783
 C                 2.754610  -2.862749  -0.889305
 C                 2.620939  -2.098776  -3.577602
 H                 1.590005  -0.360153  -2.869290
 C                 3.286174  -3.697843  -1.872339
 H                 2.812295  -3.168086  0.148535
 C                 3.215347  -3.298183  -3.200542
 H                 2.574919  -1.826138  -4.626063
 H                 3.751641  -4.644287  -1.620238
 C                 2.562429  0.832852  0.148498
 C                 2.441420  1.705259  1.248184
 C                 3.527285  1.130569  -0.824311
 C                 3.244403  2.833957  1.371449
 H                 1.724192  1.485321  2.030723
 C                 4.332318  2.268092  -0.722920
 H                 3.664884  0.468525  -1.671005
 C                 4.172882  3.104696  0.371860
 H                 3.155773  3.503800  2.219357
 H                 5.081482  2.498837  -1.472625
 F                 3.733113  -4.099052  -4.156176
 F                 4.936994  4.216102  0.471556
 F                 2.141785  -3.574938  5.068354
 C                 -2.072851  0.087609  1.441941
 H                 -3.060724  0.084564  0.994958
 H                 -1.926342  -0.603805  2.267614
 B                 -1.330834  2.010796  -0.131090
 H                 -1.220621  1.264274  -1.169448
 H                 -2.434462  2.508443  -0.264963
 C                 -0.230956  3.169093  -0.247583
 C                 1.394902  4.573150  -0.936817
 C                 0.933295  5.038494  0.251508
 H                 2.172965  4.937308  -1.586673
 H                 1.226598  5.890834  0.841976
 N                 -0.064050  4.166739  0.656611
 N                 0.671610  3.426591  -1.226663
 C                 0.849632  2.650460  -2.449708
 H                 0.434600  1.657254  -2.291270
 H                 0.333769  3.133874  -3.283080
 H                 1.915956  2.575416  -2.663541
 C                 -0.810651  4.280207  1.904979
 H                 -0.950840  5.336067  2.140199
 H                 -1.778479  3.797789  1.781136
 H                 -0.268901  3.792162  2.718936
 O                 -2.676112  -3.151556  0.771425
 C                 -2.623275  -2.431228  -0.217960
 C                 -1.397064  -2.090746  -0.943867
 C                 -1.339305  -1.216133  -2.045234
 H                 -2.258091  -0.809543  -2.454992
 H                 -0.517109  -1.317514  -2.746654
 H                 -0.585529  -2.787380  -0.756483
 O                 -3.736279  -1.865511  -0.771150
 C                 -4.950217  -1.939087  -0.022088
 H                 -4.707622  -2.120283  1.029951
 H                 -5.535973  -2.798059  -0.371576
 C                 -5.729754  -0.657179  -0.195008
 C                 -5.130541  0.508870  -0.682935
 C                 -7.079296  -0.624068  0.177505
 C                 -5.868000  1.690300  -0.784065
 H                 -4.089624  0.489538  -0.982524
 C                 -7.814960  0.555794  0.076636
 H                 -7.556018  -1.527913  0.549616
 C                 -7.209959  1.719766  -0.404637
 H                 -5.386034  2.588010  -1.160256
 H                 -8.860803  0.566086  0.369732
 H                 -7.782553  2.639072  -0.485110
80
INT2c
 Ni                 -0.605594  -0.229442  -0.441385
 C                 -2.130806  0.759758  0.453506
 H                 -3.061227  0.201023  0.416497
 P                 1.548794  -0.437653  -0.039216
 C                 1.993916  -1.231523  1.550701
 C                 1.039553  -2.030049  2.200082
 C                 3.265226  -1.085262  2.128953
 C                 1.348303  -2.675847  3.396934
 H                 0.047059  -2.151115  1.779977
 C                 3.584297  -1.717545  3.328956
 H                 4.012594  -0.469181  1.640318
 C                 2.615068  -2.505279  3.941353
 H                 0.619202  -3.296266  3.906081
 H                 4.560033  -1.608865  3.789632
 C                 2.416661  -1.487482  -1.264471
 C                 2.233525  -1.180265  -2.624730
 C                 3.188860  -2.608175  -0.929900
 C                 2.825834  -1.946709  -3.624867
 H                 1.613674  -0.332353  -2.899958
 C                 3.773780  -3.398826  -1.920222
 H                 3.335962  -2.871890  0.110645
 C                 3.586485  -3.050234  -3.251148
 H                 2.694908  -1.713422  -4.675680
 H                 4.367745  -4.271431  -1.671764
 C                 2.618192  1.056205  0.016821
 C                 2.293947  2.047335  0.960151
 C                 3.689914  1.292548  -0.855208
 C                 3.009535  3.238329  1.034488
 H                 1.472451  1.882255  1.648510
 C                 4.410927  2.488010  -0.804409
 H                 3.968527  0.542115  -1.585487
 C                 4.055658  3.442875  0.139449
 H                 2.763411  4.003863  1.761459
 H                 5.240672  2.678157  -1.476392
 F                 4.154293  -3.807348  -4.214232
 F                 4.746247  4.603480  0.195852
 F                 2.917358  -3.119849  5.105562
 C                 -1.278470  0.504944  1.518330
 H                 -0.495060  1.204131  1.797257
 H                 -1.518145  -0.241499  2.272020
 B                 -1.725371  1.716878  -0.745052
 H                 -0.805438  1.102199  -1.439498
 H                 -2.603882  1.935736  -1.554189
 C                 -1.037919  3.099109  -0.303845
 C                 0.298869  4.911714  -0.152189
 C                 -0.673305  5.042112  0.786692
 H                 1.133159  5.544865  -0.404439
 H                 -0.858738  5.815820  1.513451
 N                 -1.485528  3.924844  0.676728
 N                 0.058106  3.717277  -0.811758
 C                 0.858767  3.244534  -1.936356
 H                 0.802692  2.159870  -1.974619
 H                 0.480292  3.664757  -2.871489
 H                 1.893348  3.549271  -1.781865
 C                 -2.672265  3.683824  1.495930
 H                 -2.972731  4.628306  1.950449
 H                 -3.476889  3.307056  0.865465
 H                 -2.457219  2.942863  2.266378
 O                 -2.155135  -2.956407  1.290374
 C                 -2.240269  -2.472870  0.166098
 C                 -1.106786  -2.210218  -0.720318
 C                 -1.181908  -1.502527  -1.928913
 H                 -2.144613  -1.175406  -2.306556
 H                 -0.406083  -1.651343  -2.673076
 H                 -0.242362  -2.828661  -0.500236
 O                 -3.440495  -2.123484  -0.378710
 C                 -4.575516  -2.180196  0.488430
 H                 -4.265608  -1.899669  1.500831
 H                 -4.942469  -3.212249  0.542897
 C                 -5.650776  -1.255462  -0.027963
 C                 -5.383065  -0.259525  -0.972882
 C                 -6.948029  -1.373515  0.486654
 C                 -6.395609  0.608561  -1.387234
 H                 -4.384767  -0.167152  -1.382355
 C                 -7.957764  -0.505364  0.074565
 H                 -7.167664  -2.150500  1.215116
 C                 -7.683820  0.491608  -0.865239
 H                 -6.172408  1.376820  -2.121909
 H                 -8.958852  -0.609776  0.482750
 H                 -8.470143  1.166655  -1.189877
80
INT2d
 Ni                 -0.156470  0.611677  -0.621689
 C                 -0.960302  0.847158  1.442522
 H                 -0.182970  0.774869  2.205363
 P                 1.889051  0.057859  0.022306
 C                 1.916755  -1.187850  1.361888
 C                 1.231645  -2.397382  1.142411
 C                 2.482000  -0.948782  2.621415
 C                 1.135134  -3.353086  2.150668
 H                 0.769421  -2.597001  0.179884
 C                 2.377214  -1.892528  3.645459
 H                 3.007519  -0.020558  2.813102
 C                 1.707232  -3.080791  3.389505
 H                 0.617845  -4.292759  1.989982
 H                 2.808413  -1.717201  4.625003
 C                 2.926962  -0.712503  -1.274439
 C                 2.965230  -0.071061  -2.523481
 C                 3.677008  -1.882208  -1.095529
 C                 3.739265  -0.571168  -3.567111
 H                 2.375287  0.828737  -2.674384
 C                 4.449432  -2.403889  -2.134401
 H                 3.656971  -2.395727  -0.141269
 C                 4.468293  -1.736342  -3.352001
 H                 3.777280  -0.083372  -4.534839
 H                 5.029675  -3.311550  -2.009959
 C                 3.033267  1.338248  0.665826
 C                 2.492708  2.518014  1.196777
 C                 4.427055  1.168525  0.673146
 C                 3.317951  3.506041  1.734396
 H                 1.419792  2.669440  1.183384
 C                 5.265514  2.148587  1.199440
 H                 4.861928  0.264290  0.261246
 C                 4.692004  3.302322  1.724177
 H                 2.912075  4.422400  2.148615
 H                 6.343760  2.032612  1.207500
 F                 5.214522  -2.235139  -4.361901
 F                 5.499721  4.256732  2.235796
 F                 1.604865  -4.001855  4.374892
 C                 -1.618581  -0.306032  1.150421
 H                 -2.458233  -0.323850  0.466826
 H                 -1.375664  -1.248621  1.635744
 B                 -1.117712  2.232777  0.672630
 H                 -0.295432  2.246372  -0.342306
 H                 -0.706700  3.197070  1.291507
 C                 -2.566842  2.577911  0.068190
 C                 -4.788011  2.754691  -0.300188
 C                 -4.156634  3.416566  -1.301773
 H                 -5.833655  2.588102  -0.104438
 H                 -4.542506  3.952619  -2.153163
 N                 -2.797878  3.303690  -1.058261
 N                 -3.800996  2.258111  0.537564
 C                 -4.115743  1.554807  1.781144
 H                 -4.409001  0.525741  1.571599
 H                 -3.238910  1.553220  2.420698
 H                 -4.938645  2.078360  2.271540
 C                 -1.767314  3.955638  -1.859601
 H                 -1.384016  4.835548  -1.337593
 H                 -0.951184  3.256950  -2.032049
 H                 -2.207725  4.258174  -2.809731
 O                 -0.679705  -2.915765  -1.407753
 C                 -1.198653  -1.836894  -1.669038
 C                 -0.501558  -0.641285  -2.154628
 C                 -1.159086  0.596780  -2.342791
 H                 -2.235335  0.660099  -2.215381
 H                 -0.737402  1.300402  -3.056965
 H                 0.432154  -0.867836  -2.658904
 O                 -2.542892  -1.639744  -1.532528
 C                 -3.277657  -2.636064  -0.812541
 H                 -2.650389  -3.064106  -0.026839
 H                 -3.542283  -3.450130  -1.499259
 C                 -4.511552  -1.981619  -0.242170
 C                 -4.987265  -2.353172  1.019814
 C                 -5.206745  -1.007466  -0.969958
 C                 -6.146835  -1.775820  1.541394
 H                 -4.443773  -3.094170  1.599561
 C                 -6.363864  -0.428272  -0.449480
 H                 -4.829145  -0.700916  -1.939244
 C                 -6.840212  -0.812297  0.806669
 H                 -6.502657  -2.073099  2.523208
 H                 -6.896671  0.320323  -1.028547
 H                 -7.741844  -0.362029  1.210909
80
INT3a
 Ni                 -0.187422  -0.288708  -0.879967
 C                 0.460092  -1.613321  -2.315023
 H                 0.321902  -2.657911  -2.028637
 P                 -2.188739  0.092886  -0.144524
 C                 -2.524649  -0.461176  1.567836
 C                 -1.489309  -0.970454  2.365088
 C                 -3.827087  -0.406418  2.093566
 C                 -1.745767  -1.409406  3.664933
 H                 -0.469066  -1.006822  1.998520
 C                 -4.095451  -0.839629  3.388471
 H                 -4.640709  -0.028985  1.483088
 C                 -3.043248  -1.336417  4.152816
 H                 -0.951642  -1.797641  4.292900
 H                 -5.095232  -0.803424  3.806735
 C                 -2.533483  1.882339  -0.108881
 C                 -2.546828  2.574882  -1.332984
 C                 -2.628914  2.612997  1.081791
 C                 -2.682054  3.959037  -1.372182
 H                 -2.443637  2.024537  -2.263346
 C                 -2.747433  4.003776  1.059218
 H                 -2.606066  2.098639  2.035327
 C                 -2.776351  4.651410  -0.168010
 H                 -2.700397  4.503566  -2.309548
 H                 -2.816619  4.581585  1.974092
 C                 -3.650511  -0.609621  -0.995428
 C                 -3.637690  -1.992877  -1.242507
 C                 -4.774905  0.131933  -1.378551
 C                 -4.716054  -2.625116  -1.852891
 H                 -2.770567  -2.578418  -0.951232
 C                 -5.861401  -0.484908  -2.002542
 H                 -4.811351  1.198641  -1.190628
 C                 -5.812599  -1.853690  -2.227546
 H                 -4.717390  -3.692017  -2.046173
 H                 -6.735905  0.079489  -2.306852
 F                 -2.896669  5.995621  -0.197925
 F                 -6.859728  -2.457782  -2.828707
 F                 -3.298066  -1.761419  5.408609
 C                 -0.714993  -0.951775  -2.719762
 H                 -0.647481  -0.004576  -3.259821
 H                 -1.634548  -1.501764  -2.896380
 B                 1.707862  -0.861248  -1.931175
 H                 1.748126  2.068484  -0.996675
 H                 2.014732  0.172655  -2.458234
 C                 2.860471  -1.630308  -1.206514
 C                 4.041706  -3.101480  0.036420
 C                 4.931849  -2.360737  -0.674157
 H                 4.189876  -3.894793  0.750383
 H                 6.008037  -2.374451  -0.698672
 N                 4.195839  -1.456599  -1.417106
 N                 2.778101  -2.639517  -0.293061
 C                 1.551758  -3.142735  0.316410
 H                 0.810816  -2.342191  0.314251
 H                 1.172353  -4.004448  -0.238459
 H                 1.767076  -3.426863  1.345836
 C                 4.774904  -0.471107  -2.323995
 H                 5.839595  -0.389782  -2.107470
 H                 4.623361  -0.774315  -3.362623
 H                 4.305832  0.495050  -2.153482
 O                 1.755081  -0.623970  2.066237
 C                 1.820518  0.256899  1.205479
 C                 0.701371  0.901508  0.522350
 C                 1.022878  2.216509  -0.193801
 H                 1.436120  2.973668  0.489270
 H                 0.118454  2.641329  -0.637933
 H                 -0.056555  1.071030  1.292267
 O                 3.047289  0.737567  0.814573
 C                 4.179247  0.225362  1.517862
 H                 4.146844  -0.866243  1.548603
 H                 4.143156  0.573319  2.558890
 C                 5.429774  0.708372  0.829829
 C                 5.436410  1.884230  0.071353
 C                 6.616157  -0.024316  0.954032
 C                 6.603996  2.308639  -0.564678
 H                 4.516597  2.448355  -0.031844
 C                 7.785200  0.399585  0.320987
 H                 6.619754  -0.938269  1.542015
 C                 7.780841  1.566872  -0.446534
 H                 6.592888  3.218890  -1.157072
 H                 8.696638  -0.182326  0.423008
 H                 8.687578  1.895870  -0.945129
80
INT3b
 Ni                 -0.246690  -0.287081  -0.869597
 C                 0.618412  -1.079582  -2.560028
 H                 1.058227  -0.327497  -3.214931
 P                 -2.235032  0.092540  -0.128888
 C                 -2.565022  -0.662577  1.504259
 C                 -1.520323  -1.257489  2.226565
 C                 -3.864426  -0.679854  2.040001
 C                 -1.764334  -1.848528  3.467062
 H                 -0.506232  -1.250512  1.841388
 C                 -4.120094  -1.264564  3.276700
 H                 -4.683590  -0.238302  1.481842
 C                 -3.058486  -1.840679  3.969267
 H                 -0.964340  -2.306512  4.037886
 H                 -5.116668  -1.285739  3.703576
 C                 -2.567796  1.869727  0.118834
 C                 -2.483295  2.713656  -1.003218
 C                 -2.780339  2.443157  1.378342
 C                 -2.643373  4.090688  -0.880666
 H                 -2.280951  2.286955  -1.981205
 C                 -2.923039  3.824575  1.520689
 H                 -2.831139  1.812925  2.258223
 C                 -2.858471  4.623143  0.387251
 H                 -2.587741  4.749922  -1.739660
 H                 -3.081965  4.280707  2.491461
 C                 -3.706950  -0.492772  -1.051147
 C                 -3.818756  -1.879122  -1.257138
 C                 -4.706030  0.343757  -1.563476
 C                 -4.891830  -2.419100  -1.958094
 H                 -3.061486  -2.543338  -0.852899
 C                 -5.785934  -0.181489  -2.276754
 H                 -4.654832  1.414148  -1.404293
 C                 -5.858713  -1.554602  -2.462979
 H                 -4.987580  -3.487207  -2.118291
 H                 -6.564735  0.458070  -2.677253
 F                 -3.001965  5.959152  0.516599
 F                 -6.901348  -2.070445  -3.149761
 F                 -3.301324  -2.412436  5.168176
 C                 -0.798895  -1.181477  -2.584413
 H                 -1.272870  -2.116243  -2.291730
 H                 -1.386199  -0.603732  -3.297293
 B                 1.362830  -1.759049  -1.449113
 H                 0.085238  2.635181  -0.418789
 H                 0.809929  -2.627168  -0.826351
 C                 2.903726  -1.735055  -1.218329
 C                 4.935337  -2.412708  -0.503635
 C                 5.130382  -1.392372  -1.380203
 H                 5.637860  -2.992093  0.071666
 H                 6.032154  -0.895443  -1.696686
 N                 3.880147  -0.985832  -1.803280
 N                 3.569652  -2.605059  -0.407328
 C                 2.931522  -3.545627  0.513281
 H                 2.308578  -4.249924  -0.038539
 H                 3.717893  -4.087118  1.039789
 H                 2.322536  -2.986259  1.225039
 C                 3.640844  0.137318  -2.696866
 H                 4.557567  0.721686  -2.766620
 H                 3.346605  -0.215556  -3.687891
 H                 2.847942  0.758291  -2.280479
 O                 1.758832  -0.800378  2.034590
 C                 1.800534  0.122766  1.218562
 C                 0.673275  0.805732  0.590033
 C                 0.998054  2.154313  -0.059634
 H                 1.667434  2.045238  -0.918606
 H                 1.486048  2.853344  0.635829
 H                 -0.070923  0.938933  1.380309
 O                 3.019209  0.642948  0.835413
 C                 4.159477  0.207231  1.569340
 H                 4.183990  -0.883913  1.626938
 H                 4.087135  0.575685  2.601612
 C                 5.401862  0.730683  0.894671
 C                 5.344024  1.750446  -0.059642
 C                 6.643244  0.165778  1.210104
 C                 6.505124  2.176068  -0.709574
 H                 4.383699  2.189650  -0.301332
 C                 7.803990  0.594004  0.568404
 H                 6.695899  -0.631200  1.947817
 C                 7.737435  1.596514  -0.403476
 H                 6.445686  2.964122  -1.454974
 H                 8.758565  0.140020  0.817849
 H                 8.638916  1.925797  -0.911264
80
INT3c
 Ni                 0.661455  0.079195  -0.523572
 C                 1.322301  -1.067677  -2.052775
 H                 1.318383  -0.469889  -2.969380
 P                 -1.371075  0.585493  -0.046727
 C                 -1.840771  0.916961  1.690684
 C                 -0.915985  0.731645  2.727933
 C                 -3.157648  1.295595  2.008930
 C                 -1.293830  0.932689  4.057327
 H                 0.110773  0.445678  2.518455
 C                 -3.543512  1.507602  3.328503
 H                 -3.890243  1.417085  1.217586
 C                 -2.597732  1.319612  4.333216
 H                 -0.587186  0.796059  4.868394
 H                 -4.553869  1.803761  3.587749
 C                 -1.638464  2.158487  -0.932290
 C                 -1.347398  2.174938  -2.309089
 C                 -1.974414  3.360295  -0.297538
 C                 -1.426527  3.354358  -3.043722
 H                 -1.040945  1.256933  -2.801131
 C                 -2.041118  4.553667  -1.018449
 H                 -2.174348  3.375290  0.767089
 C                 -1.772271  4.527932  -2.380342
 H                 -1.208953  3.379407  -4.105558
 H                 -2.293132  5.492437  -0.537965
 C                 -2.817353  -0.447860  -0.517942
 C                 -3.077446  -1.591865  0.254574
 C                 -3.636083  -0.185857  -1.622515
 C                 -4.118917  -2.457605  -0.064759
 H                 -2.462905  -1.808736  1.122330
 C                 -4.684515  -1.044928  -1.959605
 H                 -3.465589  0.695980  -2.228563
 C                 -4.907022  -2.168571  -1.174723
 H                 -4.324085  -3.340934  0.529511
 H                 -5.326633  -0.847255  -2.810810
 F                 -1.840030  5.677890  -3.083318
 F                 -5.920512  -3.004556  -1.492236
 F                 -2.968058  1.515782  5.616104
 C                 2.392548  -0.778758  -1.184838
 H                 2.675235  -1.456938  -0.382665
 H                 3.202852  -0.132765  -1.506762
 B                 -0.004348  -1.699902  -1.711696
 H                 2.714948  2.195686  -1.226198
 H                 -0.879390  -1.577331  -2.526137
 C                 -0.332455  -2.888395  -0.726380
 C                 -1.364877  -4.781244  -0.034583
 C                 -0.606302  -4.327407  0.996463
 H                 -2.006048  -5.643332  -0.117244
 H                 -0.454476  -4.715808  1.990107
 N                 0.017095  -3.170889  0.562170
 N                 -1.184921  -3.895856  -1.079041
 C                 -1.864539  -4.009675  -2.366192
 H                 -2.595127  -3.207794  -2.476323
 H                 -1.139555  -3.949948  -3.177403
 H                 -2.371671  -4.974096  -2.397668
 C                 0.880306  -2.373847  1.431318
 H                 0.481531  -2.401024  2.445782
 H                 1.899814  -2.763400  1.426758
 H                 0.886367  -1.339359  1.084303
 O                 2.257270  0.295769  2.374426
 C                 2.490387  0.941600  1.344087
 C                 1.515887  1.626637  0.508104
 C                 2.033804  2.648252  -0.500950
 H                 2.573950  3.479472  -0.023256
 H                 1.197604  3.080454  -1.059448
 H                 0.755422  2.067676  1.154619
 O                 3.774989  1.029724  0.868205
 C                 4.751013  0.201742  1.495037
 H                 4.278254  -0.717612  1.852938
 H                 5.147609  0.716651  2.380908
 C                 5.861196  -0.102101  0.518436
 C                 5.994245  0.589983  -0.689017
 C                 6.796172  -1.094122  0.839191
 C                 7.042379  0.290770  -1.562085
 H                 5.270608  1.357076  -0.937766
 C                 7.845417  -1.390085  -0.029576
 H                 6.698275  -1.640668  1.774391
 C                 7.971204  -0.697870  -1.236591
 H                 7.131635  0.833141  -2.499015
 H                 8.560919  -2.164414  0.231813
 H                 8.785122  -0.929991  -1.916994
80
INT3d
 Ni                 0.126353  0.134050  1.010779
 C                 -0.617867  -0.736053  2.676943
 H                 -0.344645  -0.101403  3.525778
 P                 2.105915  0.035399  0.127597
 C                 2.167107  -1.387141  -1.008455
 C                 1.430295  -1.305732  -2.204771
 C                 2.771927  -2.603523  -0.664032
 C                 1.333481  -2.404318  -3.054941
 H                 0.885298  -0.398122  -2.447116
 C                 2.670890  -3.714795  -1.501895
 H                 3.323279  -2.690782  0.265135
 C                 1.958758  -3.591987  -2.688128
 H                 0.771768  -2.354323  -3.981185
 H                 3.135287  -4.661125  -1.247806
 C                 2.734258  1.424990  -0.889327
 C                 2.581847  2.716254  -0.358927
 C                 3.406755  1.271155  -2.108385
 C                 3.087509  3.830602  -1.022637
 H                 2.059342  2.848631  0.583529
 C                 3.912909  2.377673  -2.790471
 H                 3.536011  0.284089  -2.537079
 C                 3.744181  3.639083  -2.233492
 H                 2.972879  4.832211  -0.623767
 H                 4.431596  2.272948  -3.736974
 C                 3.550541  -0.168856  1.231355
 C                 3.402732  0.106400  2.596900
 C                 4.825530  -0.488196  0.737397
 C                 4.494987  0.049497  3.462900
 H                 2.423845  0.371927  2.981417
 C                 5.923848  -0.563195  1.588972
 H                 4.963074  -0.676930  -0.322205
 C                 5.736077  -0.292122  2.941534
 H                 4.394903  0.261686  4.521408
 H                 6.913149  -0.815579  1.223801
 F                 4.231509  4.713962  -2.889173
 F                 6.798217  -0.359159  3.770765
 F                 1.861158  -4.661806  -3.507101
 C                 0.439120  -1.530439  2.177709
 H                 0.241588  -2.379984  1.527236
 H                 1.354276  -1.638930  2.753110
 B                 -1.884686  -0.355192  1.958163
 H                 -0.226712  3.155653  1.494235
 H                 -2.532135  0.541301  2.420996
 C                 -2.776167  -1.285616  1.046083
 C                 -3.661679  -2.727949  -0.452526
 C                 -4.673750  -2.299477  0.344471
 H                 -3.654386  -3.405864  -1.289997
 H                 -5.726066  -2.527774  0.340322
 N                 -4.120944  -1.414945  1.249460
 N                 -2.509043  -2.098558  -0.013252
 C                 -1.228956  -2.251102  -0.694181
 H                 -0.577480  -1.432307  -0.391404
 H                 -0.767464  -3.208305  -0.442282
 H                 -1.387644  -2.175644  -1.767863
 C                 -4.889332  -0.729802  2.285525
 H                 -4.548157  -1.038741  3.274885
 H                 -4.774977  0.346718  2.177880
 H                 -5.939127  -0.989254  2.153757
 O                 -1.451970  0.511892  -1.987300
 C                 -1.654638  1.158335  -0.956991
 C                 -0.639764  1.690999  -0.050532
 C                 -1.064781  2.842371  0.860858
 H                 -1.879643  2.549497  1.524598
 H                 -1.392253  3.729122  0.296185
 H                 0.189135  1.997496  -0.689749
 O                 -2.942708  1.430227  -0.562733
 C                 -3.982755  0.895837  -1.379393
 H                 -3.802184  -0.164338  -1.579315
 H                 -3.980880  1.404865  -2.352352
 C                 -5.297694  1.090418  -0.668453
 C                 -6.371299  0.238093  -0.951080
 C                 -5.475724  2.117566  0.265422
 C                 -7.598254  0.399980  -0.306634
 H                 -6.239740  -0.564461  -1.671744
 C                 -6.702179  2.279881  0.912228
 H                 -4.641728  2.771301  0.492992
 C                 -7.766253  1.420812  0.631841
 H                 -8.420823  -0.272077  -0.533956
 H                 -6.824548  3.076980  1.639734
 H                 -8.718597  1.545852  1.138256
80
INT4a
 Ni                 -0.582454  0.323929  -1.351652
 C                 1.135857  0.093063  -2.303615
 H                 1.185172  0.639008  -3.251453
 P                 -2.405526  -0.016909  -0.379801
 C                 -3.602893  -1.260658  -1.005606
 C                 -3.715503  -1.410631  -2.395554
 C                 -4.401858  -2.058062  -0.172778
 C                 -4.617405  -2.316132  -2.950466
 H                 -3.075029  -0.817504  -3.041834
 C                 -5.302339  -2.977856  -0.710340
 H                 -4.318026  -1.966417  0.904997
 C                 -5.395914  -3.085897  -2.093013
 H                 -4.714775  -2.440847  -4.023259
 H                 -5.922211  -3.605180  -0.079128
 C                 -2.091818  -0.650207  1.318033
 C                 -2.661571  -0.107400  2.477149
 C                 -1.165032  -1.698710  1.450645
 C                 -2.313548  -0.587978  3.742260
 H                 -3.376591  0.703522  2.398778
 C                 -0.815558  -2.197896  2.701919
 H                 -0.703285  -2.113478  0.560410
 C                 -1.393977  -1.625208  3.831185
 H                 -2.744202  -0.171773  4.646429
 H                 -0.098675  -3.003398  2.812939
 C                 -3.494519  1.428006  -0.059617
 C                 -2.883878  2.690057  0.013864
 C                 -4.880973  1.338571  0.134769
 C                 -3.626967  3.835380  0.292652
 H                 -1.814053  2.763048  -0.160476
 C                 -5.641284  2.475166  0.408170
 H                 -5.376028  0.376324  0.068519
 C                 -4.997512  3.704922  0.485883
 H                 -3.165968  4.815297  0.350189
 H                 -6.714171  2.420344  0.556606
 F                 -1.045940  -2.093195  5.050906
 F                 -5.728722  4.808932  0.750814
 F                 -6.265005  -3.975417  -2.620627
 C                 0.472285  -1.140082  -2.367440
 H                 0.568897  -1.886278  -1.577124
 H                 0.167007  -1.554382  -3.326061
 B                 1.487441  0.929324  -1.009189
 H                 0.314701  1.480271  -0.604823
 C                 1.980507  0.053414  0.253851
 C                 2.268661  -0.804508  2.323032
 C                 3.022118  -1.539974  1.466409
 H                 2.115817  -0.885396  3.386352
 H                 3.676046  -2.378642  1.634456
 N                 2.837886  -0.999795  0.205458
 N                 1.640487  0.169456  1.565602
 C                 0.731616  1.155165  2.142969
 H                 0.159483  0.676664  2.937563
 H                 1.294033  2.000128  2.545881
 H                 0.053386  1.500008  1.366308
 C                 3.496684  -1.532408  -0.989472
 H                 2.855836  -2.272990  -1.469588
 H                 3.694273  -0.728321  -1.691769
 H                 4.437091  -1.984467  -0.680243
 O                 4.352759  1.532735  -2.444862
 C                 3.826151  1.939782  -1.421970
 C                 2.383407  2.303892  -1.259950
 C                 2.150659  3.399636  -0.210831
 H                 2.725265  4.308362  -0.423478
 H                 1.089595  3.665105  -0.185476
 H                 2.064383  2.663684  -2.243923
 O                 4.526239  2.071823  -0.257592
 C                 5.948087  1.826346  -0.335113
 H                 6.362179  2.411439  0.489445
 H                 6.324804  2.215168  -1.282581
 C                 6.306531  0.370135  -0.181761
 C                 6.170126  -0.262611  1.059462
 C                 6.797114  -0.361668  -1.268319
 C                 6.529178  -1.601480  1.215602
 H                 5.778784  0.297138  1.904283
 C                 7.164491  -1.699105  -1.114515
 H                 6.873791  0.120637  -2.237243
 C                 7.032250  -2.322081  0.128670
 H                 6.427184  -2.079748  2.185456
 H                 7.547529  -2.255760  -1.964330
 H                 7.320382  -3.361843  0.250990
 H                 2.439136  3.062404  0.787838
80
INT4c
 Ni                 -0.780271  0.407883  -1.514042
 C                 0.324424  1.627000  -2.588036
 H                 0.474962  1.280598  -3.616570
 P                 -2.318591  -0.320535  -0.296949
 C                 -3.846540  -0.950335  -1.090204
 C                 -4.269038  -0.302546  -2.262576
 C                 -4.607888  -2.018185  -0.594704
 C                 -5.433075  -0.694562  -2.918993
 H                 -3.665852  0.510550  -2.656551
 C                 -5.771650  -2.429232  -1.245598
 H                 -4.291811  -2.538430  0.302572
 C                 -6.164526  -1.755719  -2.395778
 H                 -5.771327  -0.202740  -3.824346
 H                 -6.367958  -3.256846  -0.877373
 C                 -1.899701  -1.676138  0.876120
 C                 -2.447083  -1.803656  2.161239
 C                 -0.932747  -2.605461  0.460403
 C                 -2.045287  -2.833391  3.013527
 H                 -3.185295  -1.088980  2.508393
 C                 -0.526516  -3.645026  1.293545
 H                 -0.473665  -2.486028  -0.516829
 C                 -1.092183  -3.737938  2.561071
 H                 -2.454786  -2.938829  4.012256
 H                 0.223500  -4.363999  0.983072
 C                 -2.973033  0.954696  0.852185
 C                 -2.063902  1.904927  1.343508
 C                 -4.310679  1.029455  1.263792
 C                 -2.463471  2.892461  2.239781
 H                 -1.035507  1.872543  1.004190
 C                 -4.732424  2.019311  2.153387
 H                 -5.032889  0.313845  0.885959
 C                 -3.798283  2.931115  2.629557
 H                 -1.764541  3.627155  2.624161
 H                 -5.765299  2.091074  2.476156
 F                 -0.693192  -4.731959  3.384026
 F                 -4.199565  3.890237  3.492535
 F                 -7.290313  -2.148744  -3.030344
 C                 -0.895471  2.287184  -2.355789
 H                 -1.058514  2.899898  -1.468191
 H                 -1.544191  2.545658  -3.190810
 B                 1.304446  0.996900  -1.510605
 H                 0.725339  -0.160586  -1.140515
 C                 1.450765  1.811016  -0.120598
 C                 1.561518  2.327931  2.076949
 C                 1.636371  3.490955  1.381372
 H                 1.568371  2.132666  3.136858
 H                 1.737735  4.511757  1.711585
 N                 1.571548  3.156178  0.038319
 N                 1.455673  1.309074  1.145073
 C                 1.294157  -0.092350  1.533433
 H                 0.260031  -0.281556  1.826313
 H                 1.547916  -0.741968  0.702375
 H                 1.960375  -0.295338  2.373389
 C                 1.687774  4.143700  -1.033424
 H                 2.722068  4.485649  -1.113077
 H                 1.372049  3.678577  -1.963649
 H                 1.037263  4.990668  -0.807588
 O                 3.236908  -1.580698  -0.984149
 C                 3.424196  -0.380567  -1.115211
 C                 2.762705  0.499184  -2.124516
 C                 3.638343  1.667032  -2.598582
 H                 4.587842  1.326876  -3.027483
 H                 3.105278  2.239618  -3.363049
 O                 4.209967  0.329902  -0.256687
 C                 4.846461  -0.405932  0.816029
 H                 4.213247  -1.254722  1.079980
 H                 4.888123  0.298653  1.649492
 C                 6.228712  -0.859569  0.425947
 C                 6.402911  -2.010507  -0.355187
 C                 7.353057  -0.127109  0.820689
 C                 7.681882  -2.416767  -0.732858
 H                 5.528068  -2.570957  -0.667326
 C                 8.634269  -0.534645  0.446020
 H                 7.223327  0.766423  1.426016
 C                 8.800199  -1.680879  -0.332564
 H                 7.807451  -3.310140  -1.337435
 H                 9.499729  0.040761  0.761027
 H                 9.795884  -2.000656  -0.625286
 H                 3.879929  2.343187  -1.774254
 H                 2.513977  -0.150521  -2.969659
80
TS1a
 Ni                 0.437132  -0.094971  0.147441
 C                 1.969953  0.094947  -1.181030
 H                 2.894064  -0.224223  -0.713842
 P                 -1.750594  -0.170574  -0.077376
 C                 -2.436831  -1.600167  -0.985556
 C                 -1.706991  -2.800410  -0.972720
 C                 -3.663170  -1.555018  -1.666088
 C                 -2.195470  -3.935607  -1.617587
 H                 -0.751362  -2.851740  -0.460531
 C                 -4.157181  -2.679364  -2.325433
 H                 -4.235451  -0.633678  -1.684587
 C                 -3.411237  -3.852458  -2.286143
 H                 -1.643183  -4.868717  -1.613867
 H                 -5.099918  -2.658787  -2.861073
 C                 -2.639066  -0.251696  1.521972
 C                 -2.288863  0.678231  2.517423
 C                 -3.592327  -1.232508  1.829242
 C                 -2.885728  0.649378  3.775188
 H                 -1.538027  1.430792  2.298362
 C                 -4.187416  -1.286413  3.090415
 H                 -3.873288  -1.964828  1.081665
 C                 -3.826160  -0.340843  4.040865
 H                 -2.626844  1.366679  4.546214
 H                 -4.921475  -2.044988  3.338801
 C                 -2.546393  1.247857  -0.917123
 C                 -2.162643  1.507983  -2.245190
 C                 -3.416785  2.146024  -0.284599
 C                 -2.629411  2.629283  -2.924176
 H                 -1.485914  0.827531  -2.749770
 C                 -3.881915  3.284720  -0.946470
 H                 -3.736449  1.963988  0.734720
 C                 -3.477641  3.507264  -2.255755
 H                 -2.340365  2.834294  -3.949026
 H                 -4.554767  3.985527  -0.464379
 F                 -4.401114  -0.384004  5.262282
 F                 -3.922961  4.607316  -2.903356
 F                 -3.884673  -4.945677  -2.923036
 C                 1.114900  -0.937724  -1.619700
 H                 0.339521  -0.733307  -2.353980
 H                 1.425398  -1.980157  -1.578300
 B                 1.380472  1.488586  -1.075357
 H                 0.478945  1.010446  1.159688
 H                 0.518211  1.855485  -1.824152
 C                 2.003470  2.646894  -0.231345
 C                 3.290700  3.938625  1.098871
 C                 2.120910  4.600197  0.897038
 H                 4.168930  4.209332  1.661508
 H                 1.778172  5.556527  1.256679
 N                 1.348327  3.804546  0.069323
 N                 3.208532  2.747587  0.394760
 C                 4.255883  1.731773  0.369147
 H                 3.945358  0.843075  0.920411
 H                 4.475843  1.443307  -0.658124
 H                 5.153654  2.146549  0.826086
 C                 -0.037421  4.071640  -0.300105
 H                 -0.328320  5.034831  0.118917
 H                 -0.147542  4.092924  -1.384493
 H                 -0.679340  3.280387  0.093635
 O                 1.413987  -3.622614  0.605521
 C                 1.682551  -2.508005  1.046246
 C                 0.725396  -1.578260  1.615709
 C                 1.059601  -0.296766  2.128097
 H                 2.105817  -0.023299  2.208514
 H                 0.432492  0.097560  2.921702
 H                 -0.219882  -2.034667  1.886234
 O                 2.966502  -2.022866  1.040023
 C                 3.956587  -2.844228  0.391082
 H                 3.492689  -3.385303  -0.435184
 H                 4.326594  -3.581930  1.112305
 C                 5.061099  -1.938332  -0.080582
 C                 5.139014  -1.552092  -1.423028
 C                 5.999093  -1.431135  0.826933
 C                 6.136445  -0.675641  -1.853781
 H                 4.406323  -1.931039  -2.129378
 C                 6.994876  -0.551383  0.402111
 H                 5.943301  -1.727077  1.870996
 C                 7.065813  -0.172651  -0.941231
 H                 6.186389  -0.385754  -2.898924
 H                 7.718781  -0.167357  1.114870
 H                 7.843474  0.507998  -1.274727
80
TS1b
 Ni                 -0.691115  0.206800  -0.473573
 C                 -1.051691  1.556210  1.026287
 H                 -0.308011  1.481207  1.820678
 P                 1.239171  -0.663180  0.057923
 C                 1.164770  -1.711039  1.559997
 C                 -0.027945  -2.421044  1.780503
 C                 2.222293  -1.860380  2.470248
 C                 -0.160602  -3.264433  2.882125
 H                 -0.855965  -2.326669  1.084979
 C                 2.097517  -2.691089  3.583703
 H                 3.151188  -1.322694  2.315192
 C                 0.903958  -3.379529  3.768311
 H                 -1.074006  -3.821740  3.057882
 H                 2.904391  -2.811370  4.298367
 C                 2.003212  -1.803359  -1.161425
 C                 1.775889  -1.557674  -2.523673
 C                 2.812854  -2.891213  -0.802308
 C                 2.351471  -2.357113  -3.510563
 H                 1.134198  -0.731780  -2.810937
 C                 3.389613  -3.707249  -1.773327
 H                 2.990371  -3.108631  0.244840
 C                 3.150461  -3.422325  -3.113442
 H                 2.179644  -2.175818  -4.565722
 H                 4.013355  -4.553751  -1.507971
 C                 2.647738  0.451077  0.431399
 C                 2.597750  1.251937  1.587350
 C                 3.718275  0.635013  -0.455788
 C                 3.581762  2.199273  1.854702
 H                 1.788168  1.118529  2.296795
 C                 4.707213  1.589139  -0.208677
 H                 3.787444  0.025638  -1.349664
 C                 4.619565  2.358043  0.942767
 H                 3.552884  2.812343  2.748961
 H                 5.538293  1.733631  -0.890522
 F                 3.707966  -4.208967  -4.058177
 F                 5.564331  3.295278  1.184298
 F                 0.777269  -4.185213  4.845839
 C                 -2.130381  0.681195  1.106671
 H                 -3.020197  0.837006  0.507348
 H                 -2.233877  -0.015059  1.935457
 B                 -0.770136  2.365734  -0.259696
 H                 -0.923959  1.193906  -1.641603
 H                 -1.678132  2.892679  -0.861027
 C                 0.562092  3.235420  -0.309425
 C                 2.469652  4.244471  -0.970596
 C                 2.133350  4.764613  0.236505
 H                 3.309226  4.438850  -1.616719
 H                 2.622606  5.501534  0.851688
 N                 0.960714  4.138487  0.625197
 N                 1.498413  3.310615  -1.289486
 C                 1.504918  2.509182  -2.507393
 H                 0.833106  2.938102  -3.254623
 H                 2.522156  2.480530  -2.897562
 H                 1.168997  1.503545  -2.256538
 C                 0.285612  4.398922  1.891720
 H                 0.276078  5.474000  2.078777
 H                 -0.733150  4.022343  1.830922
 H                 0.809082  3.891226  2.706103
 O                 -2.757638  -2.807656  -0.149497
 C                 -2.731033  -1.774741  -0.813521
 C                 -1.569491  -1.260080  -1.524252
 C                 -1.587875  -0.029653  -2.289219
 H                 -2.554186  0.450327  -2.422418
 H                 -0.985944  -0.013554  -3.196880
 H                 -0.851327  -2.032534  -1.775891
 O                 -3.850906  -0.999667  -0.962870
 C                 -4.961090  -1.349020  -0.137605
 H                 -4.607684  -1.528419  0.884449
 H                 -5.403662  -2.289805  -0.485982
 C                 -5.978284  -0.235120  -0.167398
 C                 -5.679110  1.033274  -0.674078
 C                 -7.254029  -0.471073  0.360799
 C                 -6.637747  2.048736  -0.646354
 H                 -4.697654  1.218603  -1.093617
 C                 -8.209810  0.542766  0.391647
 H                 -7.498748  -1.456315  0.750661
 C                 -7.903907  1.809395  -0.112820
 H                 -6.391288  3.028888  -1.044448
 H                 -9.194290  0.343808  0.805061
 H                 -8.648226  2.599876  -0.092238
80
TS1c
 Ni                 0.718016  0.007946  0.427714
 C                 2.112750  1.192165  -0.441745
 H                 3.113512  0.818583  -0.239445
 P                 -1.379335  -0.519533  0.037169
 C                 -1.694988  -1.561647  -1.437074
 C                 -0.632818  -2.295812  -1.985777
 C                 -2.969110  -1.672767  -2.020036
 C                 -0.835014  -3.127957  -3.087016
 H                 0.360688  -2.228058  -1.558539
 C                 -3.184072  -2.494654  -3.123710
 H                 -3.801171  -1.109546  -1.611399
 C                 -2.106986  -3.210348  -3.637881
 H                 -0.019810  -3.700480  -3.515060
 H                 -4.161241  -2.586770  -3.584917
 C                 -2.151500  -1.492867  1.388470
 C                 -1.958910  -1.051998  2.709568
 C                 -2.871550  -2.678360  1.181359
 C                 -2.492492  -1.747803  3.791912
 H                 -1.375109  -0.155969  2.889403
 C                 -3.398092  -3.397573  2.254429
 H                 -3.021656  -3.051973  0.175836
 C                 -3.204602  -2.915872  3.542613
 H                 -2.351661  -1.409555  4.812503
 H                 -3.950480  -4.318276  2.102385
 C                 -2.602502  0.820973  -0.237740
 C                 -2.561467  1.511351  -1.462706
 C                 -3.530515  1.231684  0.727874
 C                 -3.432647  2.562893  -1.727563
 H                 -1.856090  1.203484  -2.227808
 C                 -4.400265  2.297383  0.484247
 H                 -3.592308  0.709530  1.675827
 C                 -4.337795  2.942637  -0.742461
 H                 -3.414932  3.091162  -2.674400
 H                 -5.127352  2.615327  1.223666
 F                 -3.715558  -3.604698  4.584906
 F                 -5.174984  3.976429  -0.986751
 F                 -2.309457  -4.006891  -4.709383
 C                 1.384019  0.505761  -1.441590
 H                 0.536312  0.972817  -1.938154
 H                 1.861525  -0.274319  -2.031643
 B                 1.440483  2.101257  0.575994
 H                 0.683396  0.389246  1.881915
 H                 2.014892  2.426387  1.584771
 C                 0.246348  3.071293  0.228352
 C                 -1.535614  4.435429  0.504401
 C                 -1.064292  4.630744  -0.752448
 H                 -2.377678  4.865327  1.020140
 H                 -1.409915  5.271526  -1.546454
 N                 0.027197  3.791058  -0.908298
 N                 -0.724689  3.481285  1.090911
 C                 -0.883054  2.981976  2.447533
 H                 -0.592603  1.930418  2.455529
 H                 -0.243869  3.534807  3.140484
 H                 -1.928134  3.087420  2.739610
 C                 0.837896  3.749996  -2.119667
 H                 1.017978  4.770715  -2.462507
 H                 1.778908  3.255341  -1.890362
 H                 0.322820  3.188309  -2.903033
 O                 2.548528  -2.844735  -1.012257
 C                 2.570759  -2.152865  0.004084
 C                 1.448122  -1.931076  0.894360
 C                 1.481770  -1.091604  2.039253
 H                 2.434556  -0.678301  2.351890
 H                 0.810976  -1.342993  2.855575
 H                 0.653282  -2.659923  0.787474
 O                 3.712014  -1.508157  0.397923
 C                 4.812277  -1.578883  -0.508209
 H                 4.463563  -1.349693  -1.521532
 H                 5.204043  -2.602785  -0.535422
 C                 5.882357  -0.607359  -0.074959
 C                 5.663292  0.351045  0.919028
 C                 7.129516  -0.653157  -0.711391
 C                 6.673432  1.251844  1.265102
 H                 4.703368  0.386319  1.419551
 C                 8.136638  0.246356  -0.367362
 H                 7.311384  -1.399132  -1.481533
 C                 7.911066  1.204734  0.624334
 H                 6.488808  1.991195  2.039092
 H                 9.098186  0.197942  -0.870128
 H                 8.695357  1.905330  0.895127
80
TS1d
 Ni                 0.155356  0.383558  -0.140762
 C                 0.462932  0.878040  -2.107842
 H                 -0.468961  1.032057  -2.653834
 P                 -2.114748  0.030220  -0.050858
 C                 -2.655967  -1.381789  -1.078066
 C                 -1.844539  -2.533551  -1.069366
 C                 -3.785119  -1.360819  -1.908695
 C                 -2.171023  -3.643729  -1.844704
 H                 -0.944179  -2.563776  -0.463843
 C                 -4.112496  -2.459288  -2.704556
 H                 -4.416652  -0.480844  -1.942671
 C                 -3.301395  -3.585321  -2.652961
 H                 -1.555645  -4.536533  -1.838851
 H                 -4.980960  -2.450919  -3.354074
 C                 -2.678468  -0.437419  1.625856
 C                 -2.545558  0.531065  2.637766
 C                 -3.127132  -1.717097  1.978305
 C                 -2.864296  0.239797  3.960661
 H                 -2.193044  1.525734  2.380619
 C                 -3.440481  -2.028478  3.303203
 H                 -3.234262  -2.481116  1.217007
 C                 -3.305089  -1.043397  4.271434
 H                 -2.772794  0.981943  4.746128
 H                 -3.788005  -3.016185  3.585570
 C                 -3.308571  1.353258  -0.458493
 C                 -2.842291  2.460036  -1.182553
 C                 -4.654978  1.320825  -0.058687
 C                 -3.700431  3.505977  -1.523188
 H                 -1.795775  2.507831  -1.462460
 C                 -5.523681  2.358882  -0.386687
 H                 -5.023570  0.479399  0.519003
 C                 -5.027532  3.433518  -1.119129
 H                 -3.353867  4.368638  -2.081385
 H                 -6.565156  2.349972  -0.084428
 F                 -3.608872  -1.336160  5.555608
 F                 -5.864905  4.443831  -1.438379
 F                 -3.615777  -4.654546  -3.417439
 C                 0.810196  -0.472646  -1.879122
 H                 1.825067  -0.756097  -1.623824
 H                 0.220168  -1.270707  -2.321638
 B                 1.047077  2.050034  -1.344113
 H                 0.194561  1.493780  0.868130
 H                 0.493468  3.120370  -1.352101
 C                 2.523305  2.120104  -0.808699
 C                 4.755110  1.902993  -0.509812
 C                 4.292503  2.725736  0.464314
 H                 5.743697  1.523381  -0.706929
 H                 4.802247  3.216480  1.276835
 N                 2.927925  2.859367  0.264325
 N                 3.665940  1.553834  -1.290919
 C                 3.782537  0.768827  -2.512541
 H                 3.892066  -0.290251  -2.277464
 H                 2.882803  0.914027  -3.106080
 H                 4.661265  1.106209  -3.065544
 C                 2.051211  3.701815  1.064415
 H                 1.173055  3.127886  1.366094
 H                 2.600208  4.039076  1.943632
 H                 1.720135  4.565804  0.484107
 O                 1.531278  -3.054607  0.388664
 C                 1.701188  -1.882005  0.705520
 C                 0.685548  -1.012911  1.269309
 C                 0.916111  0.313165  1.753383
 H                 1.935962  0.686284  1.773310
 H                 0.313777  0.625488  2.602606
 H                 -0.173927  -1.560401  1.638745
 O                 2.927917  -1.277280  0.558514
 C                 3.968047  -2.121235  0.046960
 H                 3.764021  -2.379977  -0.997658
 H                 3.975087  -3.060605  0.610278
 C                 5.275092  -1.387141  0.183077
 C                 6.189200  -1.355954  -0.874246
 C                 5.602203  -0.741378  1.382363
 C                 7.410918  -0.690590  -0.740408
 H                 5.945127  -1.853950  -1.808880
 C                 6.818765  -0.076661  1.519284
 H                 4.886731  -0.750485  2.197953
 C                 7.727908  -0.047543  0.457243
 H                 8.110793  -0.674311  -1.570453
 H                 7.059455  0.421949  2.453543
 H                 8.675958  0.470827  0.563944
80
TS2a
 Ni                 0.399807  -0.120614  -1.419786
 C                 -0.547505  -0.709891  -3.051301
 H                 -0.212569  -0.120321  -3.910349
 P                 2.110867  -0.062258  -0.116862
 C                 3.615728  -0.949464  -0.668333
 C                 3.457576  -2.244684  -1.186917
 C                 4.907156  -0.412537  -0.574882
 C                 4.557940  -2.995969  -1.591609
 H                 2.459632  -2.658351  -1.279441
 C                 6.019126  -1.145964  -0.990404
 H                 5.051039  0.585494  -0.177224
 C                 5.823586  -2.427771  -1.488824
 H                 4.448799  -3.997957  -1.991614
 H                 7.022712  -0.739440  -0.931001
 C                 2.725189  1.645464  0.132976
 C                 3.305540  2.095393  1.327812
 C                 2.582016  2.549293  -0.932323
 C                 3.738643  3.414264  1.459854
 H                 3.416119  1.413542  2.163693
 C                 3.014646  3.868502  -0.819471
 H                 2.118589  2.213218  -1.855189
 C                 3.585507  4.277306  0.380771
 H                 4.184903  3.777573  2.378995
 H                 2.906898  4.575848  -1.634090
 C                 1.940378  -0.651939  1.611268
 C                 0.810208  -0.226312  2.332484
 C                 2.868873  -1.494557  2.238280
 C                 0.617964  -0.626608  3.652784
 H                 0.058354  0.401475  1.860909
 C                 2.681074  -1.911080  3.557304
 H                 3.746568  -1.831134  1.698847
 C                 1.557897  -1.465843  4.242243
 H                 -0.248401  -0.303321  4.219624
 H                 3.389873  -2.565406  4.052875
 F                 3.999924  5.556182  0.504444
 F                 1.369534  -1.864810  5.519640
 F                 6.895450  -3.144506  -1.890266
 C                 0.335258  -1.732252  -2.654033
 H                 -0.006441  -2.556882  -2.025760
 H                 1.185320  -1.991619  -3.282629
 B                 -1.729470  -0.098050  -2.257043
 H                 -2.388369  0.692213  -2.866707
 C                 -2.700399  -1.029071  -1.399903
 C                 -4.614351  -2.122226  -0.906611
 C                 -3.662700  -2.550322  -0.040051
 H                 -5.659303  -2.365287  -0.987794
 H                 -3.711261  -3.246872  0.780073
 N                 -2.498287  -1.871563  -0.354065
 N                 -4.014510  -1.184834  -1.723441
 C                 -4.722985  -0.445919  -2.764863
 H                 -4.300982  -0.668140  -3.745548
 H                 -5.770165  -0.745867  -2.735619
 H                 -4.642396  0.622379  -2.567979
 C                 -1.291658  -1.983285  0.456650
 H                 -0.965274  -3.024831  0.491977
 H                 -0.505327  -1.367237  0.008989
 H                 -1.494099  -1.608500  1.458837
 O                 -1.943754  1.009161  1.126202
 C                 -2.029084  1.517793  0.004099
 C                 -0.986855  1.548320  -1.008959
 C                 -1.006170  2.684549  -2.026475
 H                 -0.728449  3.644544  -1.570249
 H                 -0.291638  2.485587  -2.831912
 H                 -0.047133  1.576513  -0.440796
 O                 -3.195128  2.116314  -0.401577
 C                 -4.198361  2.311501  0.614265
 H                 -4.750652  3.192832  0.278863
 H                 -3.703144  2.533919  1.561326
 C                 -5.145793  1.148100  0.786770
 C                 -6.287462  1.041709  -0.016606
 C                 -4.936653  0.198460  1.794327
 C                 -7.211518  0.015817  0.189027
 H                 -6.462791  1.780639  -0.794333
 C                 -5.866386  -0.817790  2.013431
 H                 -4.036947  0.269018  2.395503
 C                 -7.008403  -0.909480  1.215387
 H                 -8.098943  -0.046954  -0.434275
 H                 -5.700292  -1.538845  2.808604
 H                 -7.735957  -1.696550  1.391295
 H                 -1.990201  2.798185  -2.483559
80
TS2b
 Ni                 -0.031813  -0.202482  -0.529330
 C                 -1.392803  0.082686  -1.928151
 H                 -1.689315  -0.864596  -2.386192
 P                 2.052017  -0.256930  -0.075407
 C                 2.847348  1.387643  -0.228562
 C                 2.898023  1.986033  -1.500341
 C                 3.255798  2.137712  0.882398
 C                 3.344610  3.294643  -1.662162
 H                 2.581398  1.420316  -2.369523
 C                 3.696050  3.454999  0.738222
 H                 3.229265  1.696725  1.872428
 C                 3.730630  4.011682  -0.533325
 H                 3.393852  3.761849  -2.639585
 H                 4.015109  4.042867  1.591907
 C                 2.671163  -0.839137  1.552335
 C                 3.821858  -1.621097  1.729462
 C                 1.917045  -0.489371  2.684670
 C                 4.218271  -2.035815  3.000180
 H                 4.412666  -1.918294  0.871034
 C                 2.306356  -0.882149  3.963727
 H                 1.014070  0.098319  2.563439
 C                 3.454405  -1.654325  4.097061
 H                 5.102674  -2.645698  3.148362
 H                 1.730687  -0.613761  4.842578
 C                 3.006608  -1.268351  -1.259859
 C                 2.347201  -2.338398  -1.882704
 C                 4.354609  -1.028850  -1.567147
 C                 3.016487  -3.166371  -2.781966
 H                 1.297117  -2.510856  -1.665054
 C                 5.036613  -1.842182  -2.470840
 H                 4.873798  -0.195972  -1.104715
 C                 4.352505  -2.900394  -3.059596
 H                 2.519536  -3.996857  -3.270719
 H                 6.076730  -1.667814  -2.723172
 F                 3.835864  -2.051494  5.329688
 F                 5.007554  -3.690480  -3.936570
 F                 4.154779  5.286190  -0.681430
 C                 -0.174660  0.615687  -2.385693
 H                 0.079952  1.665640  -2.237525
 H                 0.327622  0.167848  -3.242420
 B                 -2.192779  0.452876  -0.644594
 H                 -3.253939  -0.087106  -0.588617
 C                 -2.418644  1.967682  -0.197394
 C                 -3.594911  3.846939  0.239980
 C                 -2.280549  4.136871  0.418461
 H                 -4.476006  4.458434  0.344682
 H                 -1.787065  5.048133  0.714008
 N                 -1.574694  2.977075  0.148154
 N                 -3.663823  2.516536  -0.130493
 C                 -4.919929  1.811551  -0.397285
 H                 -4.938619  1.435492  -1.419271
 H                 -5.033270  0.968752  0.282924
 H                 -5.737656  2.517572  -0.251900
 C                 -0.124971  2.886753  0.283266
 H                 0.371177  3.476572  -0.489469
 H                 0.173144  3.250630  1.268345
 H                 0.167428  1.837624  0.176981
 O                 -2.245254  -2.658676  0.177362
 C                 -2.400966  -1.682599  0.904416
 C                 -1.445381  -0.586138  1.076147
 C                 -1.663873  0.329739  2.275874
 H                 -2.637342  0.825232  2.229862
 H                 -1.625468  -0.212015  3.229935
 H                 -0.458370  -1.081791  1.148026
 O                 -3.547355  -1.501068  1.637167
 C                 -4.625321  -2.428737  1.390670
 H                 -5.136982  -2.539708  2.349427
 H                 -4.201691  -3.386850  1.084721
 C                 -5.560295  -1.881948  0.341887
 C                 -6.748172  -1.240436  0.708587
 C                 -5.217601  -1.957051  -1.015711
 C                 -7.583064  -0.678291  -0.260148
 H                 -7.019105  -1.178884  1.759590
 C                 -6.047459  -1.394395  -1.983783
 H                 -4.287120  -2.440272  -1.293208
 C                 -7.231450  -0.752027  -1.608933
 H                 -8.504591  -0.186477  0.037608
 H                 -5.770481  -1.454947  -3.032097
 H                 -7.878181  -0.316620  -2.365145
 H                 -0.903096  1.114976  2.310583
80
TS2c
 Ni                 0.644590  -1.370729  -0.352427
 C                 -0.399696  -3.043750  -0.091488
 H                 -0.573141  -3.589761  -1.021046
 P                 2.335833  -0.102747  -0.030526
 C                 3.984435  -0.901161  0.024578
 C                 5.082345  -0.365114  0.713528
 C                 4.152780  -2.094945  -0.691559
 C                 6.322422  -1.000819  0.688531
 H                 4.970235  0.551672  1.281623
 C                 5.388711  -2.738412  -0.737495
 H                 3.296059  -2.522486  -1.202759
 C                 6.453007  -2.176944  -0.042155
 H                 7.178151  -0.602414  1.222468
 H                 5.532240  -3.661556  -1.288063
 C                 2.613759  1.260976  -1.224134
 C                 3.741116  1.342744  -2.051735
 C                 1.592600  2.219292  -1.366561
 C                 3.858305  2.357370  -3.004090
 H                 4.537429  0.613405  -1.957404
 C                 1.703358  3.241373  -2.305385
 H                 0.709904  2.165507  -0.734037
 C                 2.836171  3.290359  -3.112049
 H                 4.725504  2.431402  -3.651162
 H                 0.927820  3.990824  -2.420905
 C                 2.261718  0.800839  1.560180
 C                 1.570071  0.203510  2.624513
 C                 2.853607  2.057118  1.758369
 C                 1.484069  0.830149  3.865817
 H                 1.082086  -0.752295  2.468024
 C                 2.772299  2.700648  2.992557
 H                 3.370765  2.544917  0.939343
 C                 2.089320  2.071083  4.026503
 H                 0.950335  0.380220  4.695664
 H                 3.221244  3.673771  3.158369
 F                 2.944016  4.278291  -4.029571
 F                 2.003701  2.690186  5.224771
 F                 7.652835  -2.796860  -0.070746
 C                 0.891648  -3.189007  0.470943
 H                 1.059649  -2.995854  1.530385
 H                 1.596598  -3.903051  0.046824
 B                 -1.351415  -1.911839  0.377629
 H                 -1.031152  -1.357239  1.399386
 C                 -2.931870  -1.996173  0.321863
 C                 -5.090637  -1.580523  0.833551
 C                 -5.073071  -2.588867  -0.075917
 H                 -5.911598  -1.059180  1.296976
 H                 -5.874981  -3.136894  -0.541984
 N                 -3.743157  -2.836451  -0.374340
 N                 -3.774666  -1.235640  1.071395
 C                 -3.369721  -0.259155  2.083785
 H                 -4.234574  0.363111  2.308671
 H                 -3.043274  -0.778252  2.987820
 H                 -2.557997  0.362401  1.714983
 C                 -3.296166  -3.918870  -1.247437
 H                 -2.645164  -4.593846  -0.691879
 H                 -4.175476  -4.459539  -1.596776
 H                 -2.753821  -3.518851  -2.102953
 O                 -1.223432  1.574289  0.190066
 C                 -1.720547  0.792512  -0.624704
 C                 -1.096827  -0.379185  -1.206365
 C                 -1.741699  -0.975165  -2.450699
 H                 -2.790579  -1.232817  -2.285774
 H                 -1.715509  -0.281016  -3.300886
 H                 -0.051071  -0.071653  -1.439352
 O                 -3.022023  0.949643  -1.049522
 C                 -3.760364  2.066364  -0.533467
 H                 -3.700949  2.879048  -1.268904
 H                 -3.297356  2.420350  0.389232
 C                 -5.190104  1.641895  -0.315126
 C                 -5.862166  0.883224  -1.281537
 C                 -5.865780  1.997273  0.856691
 C                 -7.181105  0.483070  -1.076276
 H                 -5.335733  0.591623  -2.184317
 C                 -7.188372  1.597360  1.066236
 H                 -5.353230  2.588842  1.610826
 C                 -7.848508  0.836464  0.099902
 H                 -7.689337  -0.108717  -1.831890
 H                 -7.699318  1.879087  1.982059
 H                 -8.875846  0.523583  0.260103
 H                 -1.204043  -1.878100  -2.754980
80
TS2d
 Ni                 -0.553395  -0.657719  -1.052093
 C                 0.649668  -1.307751  -2.494909
 H                 1.063214  -0.484634  -3.075899
 P                 -2.393227  0.000475  -0.184052
 C                 -4.027330  -0.517618  -0.817124
 C                 -4.137221  -0.795052  -2.187778
 C                 -5.172155  -0.619563  -0.010819
 C                 -5.360357  -1.153577  -2.751166
 H                 -3.249187  -0.733780  -2.807082
 C                 -6.401212  -0.985734  -0.557109
 H                 -5.103014  -0.420110  1.052991
 C                 -6.472248  -1.243605  -1.921751
 H                 -5.459266  -1.371016  -3.808886
 H                 -7.293120  -1.072782  0.053546
 C                 -2.493051  -0.436900  1.592147
 C                 -2.091230  0.457060  2.594200
 C                 -2.773640  -1.767497  1.949375
 C                 -1.973165  0.041661  3.921650
 H                 -1.862190  1.485912  2.340033
 C                 -2.673990  -2.193766  3.270356
 H                 -3.071441  -2.478141  1.184365
 C                 -2.266728  -1.278145  4.236108
 H                 -1.662640  0.725072  4.704320
 H                 -2.894757  -3.215980  3.557257
 C                 -2.512775  1.829462  -0.151508
 C                 -1.320941  2.569717  -0.241534
 C                 -3.728760  2.514448  -0.011993
 C                 -1.342041  3.962805  -0.178577
 H                 -0.364580  2.065063  -0.353685
 C                 -3.764687  3.906451  0.041518
 H                 -4.658827  1.960264  0.047176
 C                 -2.565738  4.606183  -0.040089
 H                 -0.429172  4.544565  -0.241637
 H                 -4.698201  4.448847  0.143526
 F                 -2.158276  -1.687893  5.519713
 F                 -2.594246  5.955654  0.013800
 F                 -7.659748  -1.599876  -2.456356
 C                 -0.693421  -1.613216  -2.808514
 H                 -1.130385  -2.572657  -2.526348
 H                 -1.160299  -1.158004  -3.681019
 B                 1.379488  -1.857322  -1.244629
 H                 0.952380  -2.886940  -0.791451
 C                 2.966868  -1.789471  -1.165544
 C                 5.110370  -2.315225  -0.679364
 C                 5.126591  -1.182235  -1.423584
 H                 5.910404  -2.883088  -0.234239
 H                 5.941218  -0.550626  -1.734778
 N                 3.811616  -0.875141  -1.716749
 N                 3.782031  -2.678049  -0.533826
 C                 3.376753  -3.873064  0.199660
 H                 3.919719  -4.736066  -0.192470
 H                 3.603568  -3.752032  1.261208
 H                 2.308528  -4.020359  0.070872
 C                 3.432441  0.266458  -2.549138
 H                 3.163588  -0.072983  -3.550697
 H                 2.604515  0.797807  -2.084367
 H                 4.291701  0.932213  -2.605267
 O                 1.990264  1.482094  0.015215
 C                 2.009186  0.392567  0.601523
 C                 0.974249  -0.619036  0.546554
 C                 0.921986  -1.649132  1.665425
 H                 0.777825  -1.186035  2.650227
 H                 0.090946  -2.338561  1.501805
 H                 0.044164  -0.013875  0.568764
 O                 3.063995  0.047890  1.413113
 C                 3.958101  1.113413  1.796397
 H                 4.264666  0.859400  2.814293
 H                 3.400035  2.051464  1.808419
 C                 5.172112  1.240798  0.910120
 C                 6.346227  0.542267  1.212853
 C                 5.151786  2.078843  -0.211362
 C                 7.482012  0.674018  0.412739
 H                 6.370003  -0.105804  2.084994
 C                 6.285684  2.215339  -1.013343
 H                 4.233575  2.604597  -0.449578
 C                 7.454149  1.512643  -0.703785
 H                 8.388040  0.129967  0.662751
 H                 6.261744  2.875847  -1.875453
 H                 8.338768  1.625573  -1.323453
 H                 1.840371  -2.237294  1.715477
34
par3
 P                 -0.015998  -0.181237  1.330366
 C                 1.670782  -0.082517  0.620272
 C                 2.014877  0.712269  -0.483387
 C                 2.669018  -0.860749  1.228992
 C                 3.319372  0.727058  -0.975680
 H                 1.259998  1.324459  -0.963787
 C                 3.974569  -0.866957  0.742386
 H                 2.420987  -1.470097  2.093452
 C                 4.276090  -0.067463  -0.354549
 H                 3.599556  1.338905  -1.826075
 H                 4.752325  -1.466556  1.201914
 C                 -0.763198  -1.536111  0.339818
 C                 -0.151204  -2.123896  -0.776088
 C                 -2.023437  -1.997087  0.751802
 C                 -0.792268  -3.150717  -1.473274
 H                 0.822694  -1.778262  -1.101720
 C                 -2.641891  -3.010169  0.033812
 H                 -2.523725  -1.576480  1.618335
 C                 -2.049807  -3.604066  -1.076021
 H                 -0.309848  -3.599781  -2.335987
 H                 -2.566911  -4.399182  -1.601151
 C                 -0.827091  1.286001  0.589099
 C                 -0.788443  2.482386  1.323220
 C                 -1.467302  1.280992  -0.659761
 C                 -1.355441  3.652768  0.822969
 H                 -0.309024  2.497968  2.297834
 C                 -2.049257  2.440723  -1.170067
 H                 -1.511748  0.365455  -1.239111
 C                 -1.979341  3.608347  -0.418776
 H                 -1.329605  4.582850  1.379629
 H                 -2.549499  2.450399  -2.132183
 F                 -3.858887  -3.442021  0.432189
 F                 -2.540075  4.734075  -0.908199
 F                 5.539918  -0.058276  -0.827907
23
borane
 C                 2.403440  -0.798560  -0.004180
 H                 3.374033  -1.141028  -0.379403
 C                 2.364056  -0.490021  1.299854
 H                 1.447743  -0.143057  1.779407
 H                 3.228632  -0.573384  1.957193
 B                 1.222454  -0.733481  -1.095342
 H                 1.543332  -0.003133  -2.024152
 C                 -0.111117  -0.109984  -0.450086
 C                 -1.540201  1.411621  0.414042
 C                 -2.143233  0.197724  0.489170
 H                 -1.878763  2.390608  0.710898
 H                 -3.109588  -0.092023  0.867565
 N                 -1.251236  -0.722240  -0.042984
 N                 -0.297449  1.202573  -0.160278
 C                 0.695437  2.240093  -0.422945
 H                 1.649740  1.936665  0.008166
 H                 0.815699  2.380805  -1.498341
 H                 0.355955  3.168575  0.036079
 C                 -1.502156  -2.157784  -0.101306
 H                 -2.454864  -2.344498  -0.601545
 H                 -0.692524  -2.619240  -0.661950
 H                 -1.533258  -2.572694  0.908976
 H                 0.985025  -1.841061  -1.550640
22
ester
 O                 2.865980  -1.503344  0.576407
 C                 2.522985  -0.427151  0.121219
 C                 3.473199  0.652443  -0.234245
 C                 3.111951  1.838715  -0.728242
 H                 2.069453  2.081787  -0.902662
 H                 3.851788  2.594588  -0.970868
 H                 4.512339  0.395498  -0.055635
 O                 1.236232  -0.091818  -0.112450
 C                 0.251514  -1.092715  0.237567
 H                 0.457428  -1.434880  1.256552
 H                 0.361017  -1.953064  -0.428519
 C                 -1.110312  -0.468667  0.117616
 C                 -1.411729  0.707744  0.815831
 C                 -2.097908  -1.064794  -0.670309
 C                 -2.679731  1.276438  0.724755
 H                 -0.644044  1.178326  1.422646
 C                 -3.372777  -0.501704  -0.755293
 H                 -1.868543  -1.973243  -1.220297
 C                 -3.665189  0.670527  -0.059414
 H                 -2.902457  2.190097  1.267373
 H                 -4.132230  -0.975275  -1.369712
 H                 -4.654464  1.112451  -0.127441
45
product-S,S
 C                 3.738454  -0.814029  -0.184025
 H                 4.623664  -0.223772  -0.447796
 C                 3.864820  -2.138025  -0.345442
 H                 3.054786  -2.825671  -0.102056
 H                 4.779013  -2.606105  -0.707376
 B                 2.521262  0.034822  0.426964
 H                 2.820099  0.339119  1.566294
 C                 1.136010  -0.801845  0.560852
 C                 -0.732567  -1.669220  1.490385
 C                 -0.667740  -2.119907  0.213506
 H                 -1.464859  -1.835178  2.261694
 H                 -1.340931  -2.738842  -0.353615
 N                 0.479892  -1.578502  -0.340101
 N                 0.375789  -0.863746  1.685965
 C                 0.662613  -0.173923  2.945407
 H                 1.560707  -0.586366  3.406244
 H                 0.805788  0.888652  2.756445
 H                 -0.190704  -0.323262  3.607623
 C                 0.832238  -1.751157  -1.744639
 H                 0.174939  -1.136038  -2.362976
 H                 1.869079  -1.462167  -1.888211
 H                 0.709767  -2.801432  -2.016306
 O                 0.936660  2.670564  1.213475
 C                 1.056805  2.102801  0.138810
 C                 2.305540  1.493622  -0.397626
 C                 2.362862  1.411814  -1.927769
 H                 2.338164  2.403542  -2.395178
 H                 3.286686  0.916958  -2.240832
 O                 -0.016443  1.873021  -0.679892
 C                 -1.320100  2.243444  -0.193830
 H                 -1.665749  3.078165  -0.814070
 H                 -1.235830  2.589766  0.836906
 C                 -2.251181  1.064937  -0.311660
 C                 -2.338828  0.347083  -1.510998
 C                 -3.054602  0.683301  0.765369
 C                 -3.213836  -0.730766  -1.629004
 H                 -1.714867  0.639270  -2.349939
 C                 -3.940493  -0.390051  0.647567
 H                 -2.987382  1.230849  1.701418
 C                 -4.021078  -1.100476  -0.549226
 H                 -3.274374  -1.277902  -2.565217
 H                 -4.562937  -0.671746  1.491589
 H                 -4.708845  -1.935302  -0.643463
 H                 1.525004  0.844575  -2.335489
 H                 3.127459  2.120218  -0.036281
45
product-S,R
 C                 3.268389  0.115508  -1.471896
 H                 3.383719  0.876815  -2.253844
 C                 3.825951  -1.071817  -1.738678
 H                 3.747946  -1.907387  -1.047703
 H                 4.367727  -1.268856  -2.663524
 B                 2.527075  0.607408  -0.133021
 H                 3.172404  1.548516  0.307106
 C                 1.050828  1.199965  -0.472047
 C                 -1.009263  1.488402  -1.357367
 C                 -0.802923  2.496748  -0.475829
 H                 -1.869132  1.234186  -1.953342
 H                 -1.437456  3.310674  -0.167397
 N                 0.463304  2.307291  0.054868
 N                 0.130925  0.705161  -1.342404
 C                 0.288736  -0.475997  -2.191583
 H                 0.774165  -0.204792  -3.130866
 H                 0.893015  -1.223375  -1.687262
 H                 -0.704937  -0.878029  -2.388826
 C                 1.039486  3.192094  1.061716
 H                 0.578970  3.008035  2.035018
 H                 2.106938  2.996326  1.123611
 H                 0.865627  4.228856  0.767119
 O                 1.611477  -2.591111  0.198365
 C                 1.432336  -1.560623  0.828404
 C                 2.447695  -0.509262  1.119397
 C                 2.235922  0.164713  2.483097
 H                 2.213727  -0.557033  3.308434
 H                 3.047528  0.872381  2.672876
 O                 0.193142  -1.211170  1.296239
 C                 -0.911961  -2.078024  0.978297
 H                 -1.155042  -2.642392  1.886107
 H                 -0.606186  -2.787192  0.208035
 C                 -2.082988  -1.240716  0.534548
 C                 -2.499891  -0.141678  1.295208
 C                 -2.778893  -1.556981  -0.635879
 C                 -3.590374  0.625321  0.891926
 H                 -1.954366  0.115332  2.197560
 C                 -3.874238  -0.790897  -1.042433
 H                 -2.464241  -2.410461  -1.230179
 C                 -4.281966  0.302907  -0.278550
 H                 -3.902967  1.475955  1.490130
 H                 -4.406847  -1.050298  -1.952386
 H                 -5.133677  0.899262  -0.591062
 H                 1.292887  0.716655  2.513150
 H                 3.417174  -1.017127  1.108285

