334
dimer (2a) in acetonitrile E(SMD/M062X/6-311G(d,p),Def2-TZVP)= -11415.5517622 a.u.
   6      -6.864713    1.725778    2.785833
   6      -6.218317    2.618192    1.919390
   6      -5.865832    3.894406    2.371280
   6      -6.164569    4.277573    3.677536
   6      -6.815083    3.391876    4.533004
   6      -7.167486    2.118059    4.086043
  15      -5.809678    2.130305    0.212062
   6      -5.352034    0.364777    0.371981
   6      -6.017760   -0.632361   -0.338755
   6      -5.615336   -1.964031   -0.216374
   6      -4.563950   -2.300790    0.626318
   6      -3.903375   -1.310324    1.356602
   6      -4.303320    0.018973    1.236627
   6      -6.399102   -3.021584   -0.931247
   7      -5.679680   -4.033417   -1.459155
   6      -6.332404   -5.199665   -2.042592
   6      -6.430729   -6.266240   -0.941020
   7      -7.277580   -5.943908    0.056111
   6      -2.813054   -1.763278    2.281432
   7      -2.015602   -0.827426    2.810872
   6      -1.066589   -1.053365    3.898102
   6      -1.664820   -1.821106    5.094148
  46      -4.211872    3.624882   -0.720500
  17      -2.425833    2.138945   -0.266324
  15      -2.755181    5.294715   -1.564676
   6      -2.899013    5.531258   -3.364627
   6      -3.898539    4.856862   -4.072488
   6      -4.009239    5.027719   -5.451422
   6      -3.127883    5.871363   -6.122713
   6      -2.122374    6.538048   -5.420658
   6      -1.999608    6.363331   -4.045796
   6      -0.955967    5.073757   -1.310597
   6      -0.340693    3.948399   -1.877730
   6       1.025500    3.739053   -1.703386
   6       1.782617    4.662061   -0.979389
   6       1.177748    5.781399   -0.423686
   6      -0.192227    5.994136   -0.595617
   6       1.762769    2.583069   -2.307659
   8       3.000225    2.616638   -2.405963
   6       1.984359    6.825962    0.284484
   7       2.997617    6.370671    1.048896
   6       3.914930    7.289684    1.713515
   6       5.098913    7.514688    0.760192
   7       4.784762    8.216656   -0.347223
   7       1.035041    1.545828   -2.740132
   6       1.534201    0.477591   -3.599903
   6       2.323703    0.989699   -4.823414
   6       2.275697   -0.618233   -2.825264
   7       3.372885   -0.241425   -2.156187
   8       1.870772   -1.783981   -2.872479
   8       1.730387    8.024548    0.149604
   6      -3.130765    6.872413   -0.737514
   6      -3.386388    8.056840   -1.428639
   6      -3.682731    9.221078   -0.719335
   6      -3.720218    9.205074    0.672054
   6      -3.465266    8.020432    1.364916
   6      -3.178550    6.854799    0.663447
  17      -5.999288    5.151752   -1.138163
   6      -7.348877    2.093625   -0.760089
   6      -8.614519    2.152964   -0.175575
   6      -9.751713    2.088980   -0.980960
   6      -9.626618    1.958693   -2.361334
   6      -8.361048    1.899428   -2.947107
   6      -7.223931    1.975712   -2.150775
   8      -7.627431   -2.959567   -1.004631
   8      -2.686052   -2.970997    2.543618
   6       4.354130    6.743737    3.059916
   8       6.215561    7.055764    0.985179
   6      -5.589178   -5.698063   -3.268360
   8      -5.763838   -7.297439   -0.965804
   6       0.257682   -1.652342    3.403524
   7       0.182058   -2.850664    2.805900
   8       1.315730   -1.046885    3.588522
   8      -1.645786    0.742972   -3.442132
   6      -2.134980   -0.337879   -3.105791
   7      -3.205389   -0.449928   -2.304030
   6      -1.525108   -1.653297   -3.617587
   6      -2.473371   -2.471942   -4.517516
   7      -0.930762   -2.419334   -2.523715
   6      -1.623445   -3.196839   -1.682189
   8      -2.864664   -3.244153   -1.688809
   6      -0.857111   -4.067496   -0.729412
   6      -1.615459   -4.761769    0.216984
   6      -1.005817   -5.656492    1.085653
   6       0.371130   -5.879279    1.005248
   6       1.137633   -5.174055    0.080620
   6       0.521073   -4.261976   -0.790052
  15       2.943228   -5.437763   -0.065862
  46       4.368587   -3.648234    0.529449
  17       2.559997   -2.129296    0.521611
   6      -1.813955   -6.486926    2.035329
   8      -1.526589   -7.666864    2.246351
   6       3.150817   -5.911258   -1.813789
   6       2.198013   -6.715790   -2.454333
   6       2.369949   -7.065102   -3.790020
   6       3.479379   -6.601221   -4.497252
   6       4.422093   -5.792818   -3.866977
   6       4.261587   -5.447149   -2.526253
   6       3.260013   -6.902346    0.968947
   6       3.426296   -6.691475    2.344174
   6       3.630921   -7.772897    3.193981
   6       3.687174   -9.066661    2.673462
   6       3.533089   -9.276326    1.305768
   6       3.315713   -8.196589    0.449970
  17       6.171697   -5.214034    0.599410
  15       5.899076   -1.929020    1.133444
   6       6.205388   -1.919310    2.928828
   6       6.780983   -0.805868    3.556236
   6       7.017731   -0.828270    4.927191
   6       6.670163   -1.950842    5.679286
   6       6.089251   -3.054953    5.060320
   6       5.856016   -3.042343    3.686389
   6       7.501020   -2.122695    0.288326
   6       7.473515   -2.396623   -1.085851
   6       8.663283   -2.517337   -1.794963
   6       9.885177   -2.384760   -1.133213
   6       9.913935   -2.125614    0.234143
   6       8.723338   -1.990060    0.948283
   6       5.417000   -0.200568    0.766076
   6       6.100511    0.561480   -0.180122
   6       5.683568    1.863827   -0.461673
   6       4.601582    2.409246    0.215947
   6       3.917105    1.658293    1.172999
   6       4.329258    0.357497    1.454598
   6       6.476780    2.686416   -1.430046
   8       7.706006    2.609275   -1.475279
   6       2.787303    2.341420    1.884753
   7       1.948963    1.578067    2.596210
   6       0.939199    2.081918    3.523939
   6       1.475500    3.141270    4.508465
   7       5.760935    3.518648   -2.213368
   6       6.412136    4.460517   -3.115594
   6       6.574020    5.786378   -2.354929
   7       7.441199    5.725007   -1.324650
   6       5.616673    4.626607   -4.397723
   8       2.664748    3.575662    1.809965
   7      -2.867616   -5.873192    2.611399
   6      -3.806478   -6.608387    3.450598
   6      -4.947851   -7.092902    2.541926
   7      -4.576134   -8.014952    1.632915
   6      -4.316086   -5.746636    4.591776
   8       5.935769    6.792619   -2.651450
   8      -6.086073   -6.638341    2.628046
   6      -0.345318    2.525565    2.808741
   8      -1.419014    1.981665    3.076198
   7      -0.221805    3.531712    1.929983
   1       3.777546   -0.902401   -1.501919
   1       1.004382   -3.187831    2.316632
   1       7.470845    0.032468    5.409113
   1       1.635239   -7.696348   -4.279661
   1       6.519494   -2.514231   -1.597063
   1       3.394586   -5.679975    2.745478
   1       8.638404   -2.724263   -2.860017
   1       3.755105   -7.606312    4.259119
   1      10.813970   -2.488355   -1.685300
   1       3.855808   -9.909870    3.335738
   1      10.863127   -2.027393    0.751085
   1       3.581474  -10.281308    0.899171
   1       8.754938   -1.786509    2.014196
   1       3.196418   -8.369176   -0.615196
   1       5.403799   -3.904766    3.203016
   1       4.998356   -4.818988   -2.032471
   1       7.043936    0.075025    2.976185
   1       1.324242   -7.067919   -1.911960
   1       6.850212   -1.961192    6.749813
   1       3.604514   -6.867939   -5.542102
   1       5.813752   -3.926982    5.644505
   1       5.282765   -5.426409   -4.417010
   1       3.834836   -0.227804    2.224743
   1       1.131389   -3.733726   -1.519590
   1       6.967455    0.170067   -0.702256
   1       0.816971   -6.618232    1.663342
   1       4.309354    3.439192    0.049118
   1      -2.691256   -4.629463    0.221497
   1       3.620272    0.742528   -2.103097
   1      -0.724995   -3.271001    2.628921
   1       7.871020    4.837313   -1.092022
   1      -3.601982   -8.287656    1.573209
   1       7.355966    6.422394   -0.588266
   1      -5.159605   -8.136147    0.807714
   1       7.412858    4.068846   -3.324983
   1      -3.278571   -7.489119    3.830507
   1       0.633498    0.000800   -3.980336
   1      -0.824076   -0.051239    4.249453
   1       4.743614    3.458330   -2.218253
   1      -3.014686   -4.874481    2.473482
   1       0.027874    1.531535   -2.601624
   1      -2.079995    0.142936    2.513799
   1       2.854029    4.517347   -0.903512
   1      -4.277867   -3.337668    0.763774
   1      -0.940319    3.261170   -2.470032
   1      -3.828921    0.798228    1.826138
   1      -0.635837    6.890848   -0.175285
   1      -6.858896   -0.400476   -0.984014
   1       3.098339    5.370916    1.218615
   1      -4.661751   -3.994774   -1.439085
   1      -1.009837    3.727785    1.322129
   1      -3.489579    0.378531   -1.790097
   1       0.698329    3.896772    1.703493
   1      -3.488241   -1.367023   -1.971450
   1       3.389506    8.243180    1.830375
   1      -7.350791   -4.895921   -2.303756
   1       2.019991    0.563691    2.570429
   1       0.082124   -2.330040   -2.445120
   1       0.661631    1.208174    4.112098
   1      -0.683290   -1.359550   -4.246570
   1       5.385987    8.111114   -1.161380
   1      -7.168004   -6.415497    0.951856
   1       3.818581    8.480766   -0.503296
   1      -7.737637   -5.041360    0.045320
   1      -3.364862    8.078010   -2.513716
   1      -8.720739    2.253948    0.900208
   1      -3.885758   10.140130   -1.259700
   1     -10.735099    2.140676   -0.524918
   1      -3.951159   10.113540    1.219298
   1     -10.514339    1.907562   -2.983751
   1      -3.496425    8.003590    2.449729
   1      -8.260941    1.802201   -4.023371
   1      -2.988502    5.928134    1.203206
   1      -6.235598    1.942078   -2.606148
   1      -4.589896    4.204551   -3.546310
   1      -5.359899    4.587406    1.704205
   1      -4.785107    4.501517   -5.997871
   1      -5.884248    5.267108    4.024012
   1      -3.219211    6.007817   -7.195856
   1      -7.045256    3.690268    5.551114
   1      -1.430936    7.190283   -5.944840
   1      -7.674519    1.427035    4.752172
   1      -1.208954    6.875293   -3.502804
   1      -7.129867    0.727566    2.446966
   6       3.250407    6.617841    4.091177
   6       3.565108    6.047362    5.330754
   1       4.580854    5.702858    5.511245
   6       2.602482    5.908467    6.326003
   1       2.871261    5.455828    7.276094
   6       1.295776    6.340535    6.098612
   1       0.540101    6.231196    6.870432
   6       0.969209    6.911813    4.871638
   1      -0.044190    7.253048    4.682191
   6       1.937403    7.051206    3.875921
   1       1.653141    7.508048    2.932365
   1       5.142427    7.397537    3.447634
   1       4.829514    5.766448    2.908032
   6       2.625127    2.572986    5.303819
   6       2.385162    1.805161    6.446655
   1       1.361575    1.663749    6.787007
   6       3.439566    1.223647    7.148806
   1       3.236435    0.634047    8.037670
   6       4.751303    1.399199    6.711275
   1       5.573621    0.945339    7.256330
   6       5.002192    2.163738    5.571985
   1       6.021765    2.309436    5.226683
   6       3.945514    2.746894    4.876027
   1       4.141284    3.355107    3.995475
   1       0.645800    3.399752    5.174953
   1       1.780130    4.047517    3.979184
   6      -1.734860   -3.648580   -5.107748
   6      -1.714525   -4.883757   -4.451577
   1      -2.289567   -5.008971   -3.536643
   6      -0.984466   -5.952032   -4.967899
   1      -0.981418   -6.905291   -4.447091
   6      -0.264740   -5.799229   -6.153128
   1       0.303043   -6.631372   -6.558664
   6      -0.282264   -4.573911   -6.817080
   1       0.270183   -4.448563   -7.743385
   6      -1.010745   -3.506374   -6.294412
   1      -1.023256   -2.550656   -6.813781
   1      -2.807975   -1.799522   -5.314435
   1      -3.353062   -2.803746   -3.961109
   6      -5.587606   -4.740946   -4.443622
   6      -4.845669   -5.087163   -5.579420
   1      -4.290035   -6.021930   -5.582951
   6      -4.798012   -4.252495   -6.691914
   1      -4.208363   -4.541017   -7.557208
   6      -5.496915   -3.045308   -6.689227
   1      -5.459397   -2.388268   -7.552594
   6      -6.246097   -2.692340   -5.569879
   1      -6.798152   -1.757316   -5.556902
   6      -6.293012   -3.532306   -4.456282
   1      -6.888889   -3.230052   -3.599754
   1      -6.039148   -6.649567   -3.571129
   1      -4.555526   -5.935699   -2.986869
   6      -2.874392   -1.089438    5.623296
   6      -2.721780   -0.018044    6.507756
   1      -1.725058    0.249278    6.852315
   6      -3.828173    0.706565    6.947393
   1      -3.692955    1.532641    7.638918
   6      -5.105284    0.370930    6.500942
   1      -5.968036    0.935431    6.841843
   6      -5.269174   -0.695014    5.616704
   1      -6.261152   -0.965312    5.266003
   6      -4.160743   -1.420403    5.184277
   1      -4.289417   -2.258291    4.502238
   1      -0.883761   -1.865290    5.860752
   1      -1.921523   -2.845299    4.812607
   6      -3.265058   -5.320316    5.596155
   6      -3.648305   -4.450378    6.624656
   1      -4.676713   -4.098582    6.664041
   6      -2.737364   -4.026864    7.587404
   1      -3.058769   -3.347462    8.371516
   6      -1.414593   -4.467466    7.538483
   1      -0.698913   -4.136500    8.284722
   6      -1.020415   -5.334253    6.522863
   1       0.005898   -5.685673    6.475068
   6      -1.937150   -5.759507    5.559882
   1      -1.601843   -6.442136    4.784374
   1      -5.106283   -6.303774    5.106065
   1      -4.806250   -4.858861    4.173297
   6       1.453606    1.915514   -5.638040
   6       0.562179    1.401575   -6.583912
   1       0.543555    0.329809   -6.770535
   6      -0.299220    2.245491   -7.282882
   1      -0.982391    1.831168   -8.018112
   6      -0.285168    3.617707   -7.037333
   1      -0.957617    4.276351   -7.578638
   6       0.600107    4.141189   -6.095772
   1       0.619642    5.209408   -5.900099
   6       1.464298    3.294666   -5.404652
   1       2.165374    3.705076   -4.681092
   1       2.600871    0.109652   -5.413220
   1       3.242143    1.492511   -4.509565
   6       5.511793    3.377850   -5.249983
   6       4.682960    3.412978   -6.378149
   1       4.129342    4.322740   -6.599067
   6       4.553596    2.306983   -7.212781
   1       3.898373    2.358178   -8.077600
   6       5.255326    1.134723   -6.931480
   1       5.155393    0.267812   -7.577313
   6       6.083725    1.085905   -5.813226
   1       6.635662    0.179259   -5.583884
   6       6.211595    2.196858   -4.978145
   1       6.868494    2.130376   -4.115339
   1       6.080982    5.428704   -4.981288
   1       4.611172    4.986615   -4.146849

334
dimer (2a) in chloroform E(SMD/M062X/6-311G(d,p),Def2-TZVP)=-11415.5345624 a.u.
   6     -6.311346    1.881541    3.436476
   6     -6.010222    2.798720    2.421771
   6     -5.803642    4.145669    2.741486
   6     -5.901409    4.570261    4.063830
   6     -6.198964    3.655073    5.070330
   6     -6.404677    2.313123    4.756081
  15     -5.914785    2.302511    0.671301
   6     -5.430081    0.535700    0.698125
   6     -6.095630   -0.395940   -0.096580
   6     -5.663399   -1.723728   -0.130920
   6     -4.595964   -2.128547    0.659906
   6     -3.937727   -1.207570    1.477581
   6     -4.347997    0.124280    1.492176
   6     -6.442305   -2.715102   -0.940219
   7     -5.718613   -3.668290   -1.568460
   6     -6.371697   -4.822025   -2.178561
   6     -6.370923   -5.931712   -1.116269
   7     -7.232294   -5.720836   -0.102665
   6     -2.839521   -1.748549    2.346432
   7     -2.058382   -0.865483    2.977056
   6     -1.062171   -1.187008    3.995234
   6     -1.573834   -2.129404    5.103803
  46     -4.441497    3.736681   -0.527252
  17     -2.656939    2.231043   -0.160926
  15     -2.993866    5.142137   -1.785890
   6     -3.204551    4.779670   -3.561628
   6     -4.465722    4.360985   -4.003232
   6     -4.678723    4.092463   -5.352396
   6     -3.636082    4.231214   -6.264995
   6     -2.380073    4.649429   -5.830646
   6     -2.161563    4.926833   -4.484385
   6     -1.200281    4.938830   -1.464922
   6     -0.531385    3.804922   -1.954346
   6      0.832773    3.645847   -1.715473
   6      1.518603    4.590213   -0.949378
   6      0.855895    5.701968   -0.447642
   6     -0.499460    5.891774   -0.727504
   6      1.669421    2.551514   -2.311936
   8      2.906785    2.607886   -2.209894
   6      1.607759    6.780348    0.270099
   7      2.623502    6.371611    1.059161
   6      3.551719    7.330464    1.647155
   6      4.721946    7.473275    0.660309
   7      4.401587    8.087727   -0.494469
   7      1.045614    1.576925   -2.980403
   6      1.714385    0.554969   -3.781901
   6      2.762271    1.114096   -4.767034
   6      2.278812   -0.567631   -2.897869
   7      3.299686   -0.233431   -2.096872
   8      1.809480   -1.707065   -2.965574
   8      1.321118    7.967382    0.108325
   6     -3.273278    6.929741   -1.571863
   6     -3.149846    7.824091   -2.637317
   6     -3.311234    9.190237   -2.416703
   6     -3.587871    9.664458   -1.137264
   6     -3.712274    8.773192   -0.072357
   6     -3.564610    7.407521   -0.289106
  17     -6.213141    5.280109   -0.840331
   6     -7.620597    2.275408    0.030061
   6     -8.723824    2.163072    0.878600
   6    -10.006880    2.088293    0.340527
   6    -10.189543    2.117575   -1.039213
   6     -9.089451    2.229923   -1.888570
   6     -7.807843    2.318602   -1.356437
   8     -7.670311   -2.656589   -1.002076
   8     -2.706005   -2.977705    2.472327
   6      4.016793    6.880343    3.020393
   8      5.834856    7.013983    0.904891
   6     -5.689645   -5.247198   -3.466436
   8     -5.605583   -6.890903   -1.177452
   6      0.254041   -1.677504    3.374968
   7      0.183893   -2.811528    2.662756
   8      1.298157   -1.051760    3.566822
   8     -1.657116    0.832883   -3.403558
   6     -2.139606   -0.242838   -3.037622
   7     -3.173209   -0.341095   -2.191268
   6     -1.573490   -1.565818   -3.576432
   6     -2.609667   -2.361141   -4.397823
   7     -0.932373   -2.341269   -2.515960
   6     -1.585036   -3.096402   -1.626513
   8     -2.825176   -3.118333   -1.550086
   6     -0.781725   -3.992989   -0.728941
   6     -1.511725   -4.719809    0.214479
   6     -0.880281   -5.654486    1.022953
   6      0.489150   -5.889662    0.880086
   6      1.232103   -5.148034   -0.036995
   6      0.593984   -4.188016   -0.840449
  15      3.037673   -5.412221   -0.210029
  46      4.447901   -3.678612    0.600980
  17      2.646905   -2.148433    0.524172
   6     -1.677201   -6.516541    1.953132
   8     -1.408904   -7.709621    2.099181
   6      3.302187   -5.642430   -2.001175
   6      2.281234   -6.086509   -2.850698
   6      2.533929   -6.264008   -4.207911
   6      3.801641   -6.004439   -4.724155
   6      4.821648   -5.569523   -3.881563
   6      4.575353   -5.384548   -2.524026
   6      3.315370   -7.028007    0.583248
   6      3.573835   -7.052632    1.958416
   6      3.717819   -8.268724    2.617121
   6      3.622628   -9.462451    1.902835
   6      3.378767   -9.439579    0.532246
   6      3.220997   -8.224265   -0.130657
  17      6.238860   -5.226519    0.747212
  15      5.928675   -1.968958    1.346346
   6      6.104691   -1.981613    3.159704
   6      6.467842   -0.828647    3.867299
   6      6.627194   -0.884161    5.248511
   6      6.419129   -2.082076    5.929722
   6      6.055924   -3.229583    5.229384
   6      5.896631   -3.182740    3.846975
   6      7.600955   -2.113532    0.637639
   6      7.712174   -2.475289   -0.710191
   6      8.962081   -2.525389   -1.316673
   6     10.107132   -2.233718   -0.575744
   6      9.999998   -1.888505    0.768432
   6      8.748247   -1.824204    1.378068
   6      5.433739   -0.252960    0.937568
   6      6.111060    0.476283   -0.038279
   6      5.672772    1.755775   -0.386694
   6      4.579664    2.317588    0.259531
   6      3.907897    1.603863    1.254656
   6      4.333668    0.320949    1.594211
   6      6.468567    2.543146   -1.382295
   8      7.698703    2.492629   -1.391780
   6      2.770582    2.307289    1.936013
   7      1.954133    1.569321    2.695568
   6      0.908641    2.089088    3.573345
   6      1.372054    3.242082    4.486607
   7      5.756544    3.309927   -2.236378
   6      6.415951    4.281368   -3.102720
   6      6.386817    5.624492   -2.357366
   7      7.212273    5.676197   -1.294171
   6      5.759215    4.354786   -4.469338
   8      2.627923    3.533429    1.789267
   7     -2.712446   -5.913647    2.575451
   6     -3.702987   -6.688529    3.313614
   6     -4.829164   -7.024491    2.321442
   7     -4.476253   -7.890319    1.352588
   6     -4.219185   -5.923696    4.518946
   8      5.635120    6.538190   -2.687267
   8     -5.935904   -6.495874    2.395836
   6     -0.376555    2.436213    2.809234
   8     -1.440420    1.891958    3.113573
   7     -0.262974    3.363746    1.848765
   1      3.549724   -0.890334   -1.363993
   1      0.989698   -3.067523    2.100998
   1      6.908752    0.011224    5.792907
   1      1.734347   -6.596862   -4.861776
   1      6.818705   -2.719057   -1.281123
   1      3.666957   -6.118946    2.508519
   1      9.043811   -2.801744   -2.362869
   1      3.915404   -8.284810    3.683942
   1     11.083514   -2.280310   -1.047442
   1      3.743419  -10.411194    2.416093
   1     10.890892   -1.667765    1.347386
   1      3.309759  -10.368293   -0.024871
   1      8.671039   -1.553202    2.426633
   1      3.029710   -8.211413   -1.199532
   1      5.622498   -4.080182    3.299100
   1      5.374671   -5.054171   -1.866444
   1      6.623845    0.110554    3.343661
   1      1.288649   -6.289842   -2.459491
   1      6.538449   -2.119203    7.007937
   1      3.993430   -6.139236   -5.783929
   1      5.892331   -4.163179    5.757658
   1      5.811049   -5.368530   -4.279431
   1      3.841841   -0.237482    2.386358
   1      1.184460   -3.625239   -1.560227
   1      6.991039    0.078151   -0.533522
   1      0.946992   -6.666835    1.484093
   1      4.259970    3.328765    0.033019
   1     -2.584726   -4.574800    0.265764
   1      3.552783    0.745303   -1.998518
   1     -0.719487   -3.236982    2.483583
   1      7.739862    4.851287   -1.036043
   1     -3.521741   -8.226679    1.310903
   1      7.025146    6.373196   -0.575187
   1     -5.030651   -7.899743    0.498361
   1      7.459711    3.966502   -3.192237
   1     -3.218688   -7.622047    3.616265
   1      0.916911    0.092065   -4.366655
   1     -0.827735   -0.226182    4.456802
   1      4.738902    3.271969   -2.223921
   1     -2.857447   -4.910788    2.474551
   1      0.028579    1.511712   -2.981883
   1     -2.110879    0.127007    2.756049
   1      2.584913    4.463243   -0.802570
   1     -4.283587   -3.166443    0.687305
   1     -1.086531    3.075921   -2.540338
   1     -3.855383    0.851944    2.131958
   1     -0.978459    6.799576   -0.374138
   1     -6.961088   -0.116902   -0.689675
   1      2.773079    5.379664    1.234925
   1     -4.701872   -3.654291   -1.512276
   1     -1.050293    3.499048    1.223053
   1     -3.430845    0.491356   -1.669321
   1      0.648745    3.744174    1.618294
   1     -3.444994   -1.255277   -1.843043
   1      3.029351    8.290609    1.703871
   1     -7.408749   -4.531327   -2.368208
   1      2.030553    0.554660    2.705633
   1      0.084796   -2.277958   -2.504336
   1      0.649790    1.242617    4.210641
   1     -0.760867   -1.282080   -4.248529
   1      4.998519    7.922053   -1.302382
   1     -7.067150   -6.212369    0.774439
   1      3.441750    8.368412   -0.656491
   1     -7.766330   -4.860743   -0.078027
   1     -2.932774    7.459720   -3.636947
   1     -8.587571    2.139483    1.955487
   1     -3.219792    9.883019   -3.246904
   1    -10.862676    2.007030    1.002706
   1     -3.711352   10.729562   -0.968911
   1    -11.190298    2.058372   -1.454983
   1     -3.935046    9.140035    0.924209
   1     -9.230817    2.260500   -2.963890
   1     -3.679345    6.708533    0.535965
   1     -6.949312    2.428315   -2.015049
   1     -5.282291    4.260226   -3.293614
   1     -5.578266    4.860602    1.954503
   1     -5.659182    3.769404   -5.686917
   1     -5.740039    5.615593    4.306035
   1     -3.800487    4.010819   -7.315013
   1     -6.267434    3.985807    6.101868
   1     -1.562458    4.750867   -6.536993
   1     -6.630547    1.597080    5.539353
   1     -1.177519    5.249940   -4.157272
   1     -6.468579    0.832592    3.201376
   6      2.926820    6.779160    4.068016
   6      3.260441    6.248372    5.319171
   1      4.281108    5.919959    5.500097
   6      2.308513    6.119738    6.325273
   1      2.592268    5.691822    7.282267
   6      0.994436    6.525669    6.096718
   1      0.245506    6.423021    6.875974
   6      0.650534    7.063463    4.859665
   1     -0.369243    7.384793    4.670682
   6      1.607594    7.191775    3.852903
   1      1.309788    7.616946    2.898693
   1      4.790067    7.578827    3.358244
   1      4.521407    5.911464    2.919368
   6      2.525373    2.808595    5.357062
   6      2.293104    2.161401    6.573028
   1      1.268907    1.995674    6.900118
   6      3.354889    1.738096    7.369519
   1      3.157484    1.242832    8.315353
   6      4.667286    1.953743    6.954782
   1      5.495334    1.630646    7.578525
   6      4.910997    2.590782    5.738741
   1      5.931333    2.767242    5.410045
   6      3.846125    3.012827    4.946463
   1      4.033149    3.527377    4.006404
   1      0.513272    3.513655    5.109798
   1      1.644913    4.119561    3.894947
   6     -2.002336   -3.589068   -5.030467
   6     -1.962392   -4.806628   -4.343275
   1     -2.387514   -4.869680   -3.344779
   6     -1.416988   -5.942622   -4.937650
   1     -1.405807   -6.883280   -4.394505
   6     -0.900281   -5.875177   -6.231105
   1     -0.485672   -6.762191   -6.700637
   6     -0.923835   -4.663847   -6.919825
   1     -0.525185   -4.603212   -7.927945
   6     -1.469112   -3.530604   -6.320470
   1     -1.500806   -2.590110   -6.865798
   1     -2.982399   -1.688093   -5.177425
   1     -3.461478   -2.639221   -3.773111
   6     -5.762788   -4.235775   -4.593130
   6     -5.063290   -4.505697   -5.775573
   1     -4.482412   -5.422249   -5.851425
   6     -5.087796   -3.616228   -6.844969
   1     -4.530469   -3.847128   -7.747963
   6     -5.814852   -2.430099   -6.750478
   1     -5.832850   -1.730515   -7.580495
   6     -6.519190   -2.152207   -5.582695
   1     -7.090921   -1.233048   -5.497243
   6     -6.494808   -3.046367   -4.512286
   1     -7.055306   -2.801900   -3.614328
   1     -6.143759   -6.190615   -3.789553
   1     -4.640492   -5.486598   -3.254246
   6     -2.752865   -1.529069    5.828609
   6     -2.557211   -0.708689    6.942299
   1     -1.544685   -0.523607    7.294150
   6     -3.640241   -0.141207    7.610218
   1     -3.470349    0.485447    8.480455
   6     -4.938299   -0.385009    7.166874
   1     -5.784400    0.048414    7.691651
   6     -5.145351   -1.194145    6.050135
   1     -6.154814   -1.393896    5.701683
   6     -4.059362   -1.761177    5.387501
   1     -4.222549   -2.415301    4.533772
   1     -0.741865   -2.274172    5.801283
   1     -1.833645   -3.107239    4.690654
   6     -3.182082   -5.613132    5.578657
   6     -3.556318   -4.787883    6.644925
   1     -4.569217   -4.394186    6.679624
   6     -2.652417   -4.448022    7.645918
   1     -2.965855   -3.792886    8.453447
   6     -1.346872   -4.934907    7.599528
   1     -0.634910   -4.668592    8.374616
   6     -0.964233   -5.766597    6.550678
   1      0.048851   -6.154651    6.506108
   6     -1.872925   -6.105020    5.547788
   1     -1.545720   -6.754775    4.740910
   1     -5.037103   -6.503918    4.959717
   1     -4.677169   -4.989747    4.170467
   6      2.163570    2.122942   -5.716172
   6      1.671605    1.722121   -6.960674
   1      1.724216    0.672114   -7.239420
   6      1.143294    2.652472   -7.853230
   1      0.778895    2.324910   -8.822196
   6      1.093964    4.001674   -7.507791
   1      0.693847    4.730140   -8.206744
   6      1.565762    4.411500   -6.260888
   1      1.533945    5.461477   -5.984042
   6      2.095565    3.477396   -5.373437
   1      2.490948    3.805026   -4.415163
   1      3.154092    0.260946   -5.331020
   1      3.599278    1.559048   -4.223690
   6      5.882304    3.094755   -5.303553
   6      5.228138    3.049960   -6.540529
   1      4.644179    3.908772   -6.863237
   6      5.299620    1.922609   -7.352441
   1      4.777247    1.912481   -8.304360
   6      6.031334    0.809889   -6.939344
   1      6.086739   -0.073664   -7.567685
   6      6.692976    0.843869   -5.715421
   1      7.269985   -0.014358   -5.384453
   6      6.621914    1.976329   -4.903900
   1      7.152726    1.973024   -3.955987
   1      6.202101    5.198259   -5.010132
   1      4.699924    4.612060   -4.344083

334
diastereomer 2a in chloroform E(SMD/M062X/6-311G(d,p),Def2-TZVP)= -11415.5458428 a.u.
   6      2.912294    3.716486   -6.725792
   6      2.112532    2.736907   -6.137350
   6      0.766724    2.987045   -5.862479
   6      0.243000    4.248569   -6.166072
   6      1.040941    5.234999   -6.738885
   6      2.380063    4.968676   -7.026543
   6     -0.098181    1.928455   -5.220666
   6     -0.520063    2.340954   -3.815215
   7      0.641538    2.523829   -2.946578
   6      0.636069    3.508957   -2.033808
   6      1.848054    3.755271   -1.185775
   6      3.074191    3.120401   -1.365770
   6      4.165734    3.465941   -0.553590
   6      4.008761    4.427149    0.442144
   6      2.775458    5.056538    0.630920
   6      1.708107    4.734089   -0.196971
  15      5.771782    2.617491   -0.783766
   6      6.968361    3.705571    0.054475
   6      7.621225    4.744390   -0.611663
   6      8.482121    5.584303    0.092061
   6      8.686066    5.394298    1.455934
   6      8.035702    4.356603    2.122866
   6      7.185448    3.507789    1.423121
   6      2.700143    6.094675    1.713745
   7      1.470952    6.463938    2.134116
   6      1.300280    7.426253    3.209417
   6      1.367682    6.777064    4.608058
   8      0.613753    7.098609    5.516044
   6      6.090098    2.745973   -2.574787
   6      6.873634    1.770700   -3.201058
   6      7.158370    1.875249   -4.560568
   6      6.666605    2.949341   -5.298203
   6      5.885623    3.923726   -4.677760
   6      5.592131    3.821796   -3.321608
   6     -1.492246    1.350680   -3.153861
   8     -1.631141    0.191965   -3.544603
   7     -2.167175    1.880327   -2.120176
   8     -0.360312    4.229347   -1.884443
   6      0.051410    8.290061    3.011695
   6     -1.260407    7.584195    2.722697
   6     -1.756010    6.555310    3.533081
   6     -3.020378    6.014879    3.308245
   6     -3.814089    6.491363    2.266368
   6     -3.321682    7.491917    1.431803
   6     -2.054090    8.026525    1.657846
   7      2.344595    5.847767    4.756448
   8      3.734322    6.556714    2.204750
  46      5.883555    0.373410   -0.009323
  15      6.060451   -1.872242    0.758209
   6      7.369449   -2.812195   -0.092688
   6      8.124078   -3.787367    0.562505
   6      9.068957   -4.524865   -0.147892
   6      9.256833   -4.296230   -1.508233
   6      8.504824   -3.322564   -2.164342
   6      7.568623   -2.575571   -1.457558
   6      6.418988   -1.959563    2.544207
   6      7.097060   -0.899105    3.155023
   6      7.418796   -0.967058    4.508600
   6      7.069634   -2.089635    5.255357
   6      6.394119   -3.148751    4.650240
   6      6.062673   -3.083910    3.300496
   6      4.567975   -2.912447    0.550160
   6      3.449365   -2.700549    1.371627
   6      2.308690   -3.481017    1.204748
   6      2.283526   -4.480143    0.226271
   6      3.377249   -4.676724   -0.606481
   6      4.522877   -3.895115   -0.436005
   6      1.083560   -3.378002    2.062504
   8      0.185757   -4.220993    1.929294
   6      3.432192   -5.735333   -1.670513
   7      2.258367   -6.251142   -2.093904
   6      2.209087   -7.238138   -3.159535
   6      2.220163   -6.599632   -4.565238
   8      1.511870   -7.007404   -5.475493
   7      0.967647   -2.390604    2.966226
   6     -0.199997   -2.361296    3.846783
   6      0.174672   -1.897472    5.249810
   6      1.187136   -2.829894    5.871876
   6      2.490866   -2.398859    6.124495
   6      3.430033   -3.264311    6.685170
   6      3.082126   -4.581140    6.979587
   6      1.786759   -5.026841    6.715166
   6      0.848579   -4.154321    6.170788
   6     -1.305083   -1.517223    3.192087
   8     -1.597645   -0.385426    3.576671
   7     -1.912953   -2.143114    2.170286
   6      1.060976   -8.232643   -2.965029
   6     -0.324048   -7.674016   -2.697546
   6     -0.922254   -6.718111   -3.527750
   6     -2.242903   -6.322430   -3.326595
   6     -2.991973   -6.873691   -2.288724
   6     -2.399509   -7.799905   -1.433479
   6     -1.076320   -8.189245   -1.635543
   7      3.094628   -5.573990   -4.715942
   8      4.518065   -6.082400   -2.144766
   8      1.622560   -0.143091   -3.549106
   6      1.480933   -1.302520   -3.161376
   6      0.508355   -2.289528   -3.826730
   6      0.080143   -1.869632   -5.228035
   6     -0.789015   -2.925237   -5.869277
   6     -2.135489   -2.671710   -6.137552
   6     -2.940531   -3.648610   -6.723247
   6     -2.412352   -4.901416   -7.028562
   6     -1.072305   -5.171003   -6.748008
   6     -0.269427   -4.187426   -6.177166
   7      2.154114   -1.835804   -2.128290
   7     -0.648879   -2.484825   -2.954571
   6     -0.637118   -3.485114   -2.058370
   8      0.362943   -4.203916   -1.926257
   6     -1.842378   -3.750374   -1.206676
   6     -1.689279   -4.740390   -0.231091
   6     -2.747233   -5.079326    0.601968
   6     -3.985299   -4.454333    0.431634
   6     -4.156095   -3.481888   -0.551211
   6     -3.073778   -3.120928   -1.369230
  15     -5.769257   -2.641471   -0.757883
   6     -6.125109   -2.782570   -2.541387
   6     -6.971765   -1.843985   -3.141970
   6     -7.291621   -1.960471   -4.492493
   6     -6.772031   -3.009479   -5.247293
   6     -5.928919   -3.946988   -4.652385
   6     -5.600986   -3.833747   -3.304752
   6     -2.655905   -6.132601    1.668957
   8     -3.682805   -6.613202    2.157597
   6     -6.945027   -3.731527    0.106525
   6     -7.593335   -4.783912   -0.542709
   6     -8.434994   -5.628176    0.178732
   6     -8.624050   -5.428782    1.543489
   6     -7.977896   -4.377797    2.193487
   6     -7.146546   -3.524845    1.476140
   7     -1.420468   -6.494983    2.076816
   6     -1.231579   -7.468151    3.139242
   6      0.031342   -8.307597    2.927701
   6      1.333482   -7.579181    2.649289
   6      1.804285   -6.537245    3.457934
   6      3.065501   -5.983087    3.247159
   6      3.880102   -6.456933    2.220332
   6      3.410811   -7.468298    1.385345
   6      2.147232   -8.017528    1.597789
   6     -1.305673   -6.839113    4.546906
   8     -0.540059   -7.156930    5.446359
   7     -2.300437   -5.932148    4.712721
  46     -5.877313   -0.391050    0.004511
  15     -6.062533    1.860435    0.745729
   6     -6.438549    1.978657    2.526590
   6     -7.085472    0.914003    3.163000
   6     -7.408983    1.005133    4.514885
   6     -7.091755    2.154418    5.234589
   6     -6.446454    3.217788    4.604082
   6     -6.114469    3.130477    3.255836
   6     -4.575503    2.909774    0.541354
   6     -4.533370    3.903550   -0.433625
   6     -3.391356    4.693767   -0.591075
   6     -2.299868    4.495993    0.244267
   6     -2.322887    3.487333    1.213074
   6     -3.458781    2.697061    1.365745
   6     -3.444476    5.759080   -1.648151
   8     -4.529535    6.112135   -2.119724
   6     -1.098870    3.383603    2.073044
   8     -0.201517    4.227446    1.943489
   6     -7.369658    2.765870   -0.143375
   6     -8.180390    3.710569    0.488096
   6     -9.130089    4.412797   -0.251524
   6     -9.267043    4.178953   -1.616881
   6     -8.458969    3.234688   -2.249326
   6     -7.518017    2.522509   -1.513936
   7     -2.269221    6.273662   -2.069426
   6     -2.218146    7.273634   -3.122903
   6     -1.066031    8.261465   -2.918186
   6      0.316609    7.692893   -2.659957
   6      0.906001    6.739690   -3.499529
   6      2.223559    6.331429   -3.303644
   6      2.978045    6.867257   -2.261630
   6      2.394675    7.791281   -1.397935
   6      1.074623    8.193528   -1.595090
   6     -2.234211    6.653761   -4.536767
   8     -1.528422    7.073262   -5.443575
   7     -3.109905    5.630825   -4.698364
   7     -0.985859    2.394094    2.974775
   6      0.177405    2.361436    3.860645
   6     -0.205164    1.891018    5.259597
   6     -1.211358    2.828019    5.884480
   6     -2.527784    2.417708    6.104247
   6     -3.460204    3.290050    6.665499
   6     -3.091487    4.592776    6.995611
   6     -1.782877    5.017775    6.764598
   6     -0.852472    4.138682    6.217475
   6      1.285435    1.519214    3.208475
   8      1.574795    0.385622    3.590026
   7      1.899308    2.148860    2.192674
  17      8.247246    0.516811   -0.045980
   1      3.495080   -1.946456    2.153424
   1      3.206014    2.376180   -2.147481
   1      1.570213   -1.569407    2.972875
   1      1.345920    1.788863   -2.960710
   1     -6.652445   -2.694150    1.975742
   1     -6.895914    1.774787   -2.001542
   1      7.385519   -0.030583    2.569218
   1      7.271532    0.941302   -2.623259
   1     -2.544065   -1.619276    1.571726
   1     -2.715101    1.271433   -1.520115
   1     -0.566056   -3.391620    3.892283
   1     -1.022190    3.312802   -3.854587
   1     -8.129511   -4.216917    3.255842
   1     -8.568439    3.045987   -3.312293
   1      4.435324   -2.907004    6.887533
   1      3.952853    3.497654   -6.946361
   1      2.767907   -1.375947    5.880445
   1      2.532635    1.764601   -5.890661
   1      0.571597   -0.882908    5.194903
   1      0.438247    0.980062   -5.164128
   1     -0.743365   -1.869810    5.847524
   1     -1.008849    1.767365   -5.808499
   1      7.944031   -0.141437    4.977518
   1      7.766203    1.115719   -5.041277
   1     -2.490347   -5.641582    5.662824
   1     -3.278033    5.328398   -5.648856
   1     -0.157891   -4.516089    5.968117
   1     -0.799637    4.469707   -5.944570
   1      3.814086   -5.257249    7.411038
   1      3.002965    5.733293   -7.480768
   1      7.323787   -2.140599    6.309726
   1      6.891719    3.028197   -6.357415
   1      1.499834   -6.053651    6.921530
   1      0.610424    6.209542   -6.949513
   1      1.196504   -6.170606    4.277176
   1      0.344244    6.329825   -4.330715
   1     -2.096067   -8.141376    3.094083
   1     -3.158835    7.833886   -3.059372
   1      0.154029   -8.920304    3.826901
   1     -1.030070    8.890730   -3.813433
   1     -0.166667   -8.990057    2.096402
   1     -1.335632    8.908393   -2.078624
   1      6.119776   -4.026345    5.227329
   1      5.499524    4.763194   -5.247457
   1      3.404061   -5.176912    3.895203
   1      2.653231    5.590847   -3.975466
   1     -9.279552   -6.089413    2.102015
   1    -10.007581    4.728469   -2.189306
   1     -4.804758   -4.763220    1.072121
   1     -5.384279    4.104426   -1.076116
   1     -1.554856   -3.037559    1.854384
   1     -1.933259    2.814082   -1.801674
   1      5.526530   -3.907862    2.837814
   1      4.974207    4.578190   -2.846062
   1     -0.628452   -5.897418    1.848664
   1     -1.404286    5.784181   -1.847848
   1      4.865849   -6.029981    2.053545
   1      4.007731    6.555564   -2.106020
   1      4.027661   -7.827707    0.566101
   1      2.966550    8.196968   -0.567634
   1      1.795516   -8.819551    0.953336
   1      0.631932    8.928066   -0.926774
   1     -8.942467   -6.441952   -0.328927
   1     -9.762901    5.142476    0.243167
   1      7.983517   -3.970619    1.623447
   1      7.467633    4.898071   -1.675535
   1      1.409457   -5.116795    0.165653
   1      0.760097    5.252118   -0.121473
   1     -7.450047   -4.944730   -1.607123
   1     -8.080136    3.896928    1.552982
   1      2.702813   -1.230081   -1.525666
   1      2.535425    1.628157    1.596686
   1     -7.949030   -1.230079   -4.952743
   1     -7.910316    0.176106    5.003527
   1     -1.356130   -1.752584   -2.956679
   1     -1.588681    1.573198    2.976819
   1     -7.392203   -1.035640   -2.550203
   1     -7.348316    0.023766    2.598625
   1      1.923715   -2.772503   -1.815766
   1      1.542897    3.044387    1.878309
   1     -4.936437   -4.562289   -2.849370
   1     -5.602857    3.957884    2.772148
   1      9.657639   -5.278368    0.365206
   1      8.993221    6.387257   -0.429032
   1     -4.024675   -6.573580   -2.130343
   1     -4.802412    6.075075    2.089237
   1      1.393185   -5.762443   -1.871813
   1      0.668839    5.883293    1.898105
   1      8.654481   -3.138103   -3.223123
   1      8.198846    4.202630    3.184521
   1     -5.521278   -4.766967   -5.235330
   1     -6.196243    4.115742    5.160545
   1      9.993523   -4.873271   -2.058103
   1      9.356558    6.051593    2.000412
   1     -0.364880   -6.297338   -4.356389
   1     -1.164118    6.188240    4.363658
   1      3.151852   -7.795719   -3.104662
   1      2.176143    8.085011    3.171237
   1      1.334755   -8.888620   -2.133934
   1      0.260181    8.980754    2.189835
   1      1.025795   -8.851175   -3.867759
   1     -0.060429    8.891173    3.920017
   1     -0.626506   -8.925805   -0.974276
   1     -1.683514    8.819748    1.013193
   1     -2.967011   -8.218135   -0.606468
   1     -3.923670    7.854715    0.602982
   1      3.844621   -5.458805   -4.043528
   1      3.108399    5.819343    4.090407
   1      3.259211   -5.258151   -5.662658
   1      2.534249    5.541478    5.701638
   1      1.013847   -3.259032   -3.875406
   1      0.543197    3.391702    3.913096
   1     -2.551852   -1.698706   -5.887443
   1     -2.820093    1.405576    5.834131
   1     -0.455235   -0.921189   -5.165046
   1     -0.609617    0.879804    5.196265
   1      0.988227   -1.707150   -5.819502
   1      0.710614    1.852402    5.860028
   1     -3.039080   -5.664029   -7.480941
   1     -3.817855    5.274105    7.428266
   1     -0.644845   -6.146030   -6.962740
   1     -1.479679    6.033942    6.998769
   1     -3.981700   -3.427308   -6.938434
   1     -4.476236    2.949215    6.840798
   1     -7.024028   -3.097468   -6.299676
   1     -7.346826    2.222814    6.287762
   1     -3.216971   -2.370274   -2.142751
   1     -3.502626    1.933013    2.138059
   1      5.375404   -4.095270   -1.076520
   1      4.835209    4.723870    1.079442
   1     -2.679145   -5.580198   -3.992293
   1     -3.378327    5.218284    3.957555
   1      0.773625   -4.411671   -5.960768
   1      0.164014    4.484857    6.039188
   1     -0.738959   -5.255778   -0.170430
   1     -1.428086    5.136691    0.192010
   1     -3.067885   -5.910143    4.050497
   1     -3.858192    5.507983   -4.025386
   1      6.990309   -1.805246   -1.962878
   1      6.688395    2.686956    1.936033
  17      3.519943    0.242379    0.044439
  17     -3.514900   -0.241701    0.009902
  17     -8.241751   -0.544203    0.028713

167
monomer cis (2a) in acetonitrile E(SMD/M062X/6-311G(d,p),Def2-TZVP)=-5707.76577128 a.u.
  6         0.361362    0.224660    0.674738
  6         0.004030    0.114157    2.023500
  6         1.015292   -0.025706    2.976209
  6         2.355691   -0.062143    2.592663
  6         2.701675    0.044201    1.247841
  6         1.698282    0.190449    0.288564
  6        -1.442155    0.189754    2.445451
  6        -2.376940   -0.865230    1.814619
  6        -1.952543   -2.273179    2.258906
  8        -0.885157   -2.742998    1.890274
  7        -3.739903   -0.549982    2.184691
  6        -4.773686   -0.472756    1.310906
  8        -4.680926   -0.625129    0.098864
  6        -6.066457   -0.101432    1.988101
  6        -6.932311    0.770906    1.335859
  6        -8.031739    1.314569    2.008451
  6        -8.270924    0.958583    3.332449
  6        -7.435664    0.039790    3.968839
  6        -6.345955   -0.504012    3.294668
 15        -9.023694    2.543403    1.086779
  6       -10.282426    1.531876    0.231985
  6       -10.011758    0.216141   -0.152973
  6       -10.981978   -0.524098   -0.825765
  6       -12.220711    0.042837   -1.114588
  6       -12.491218    1.356433   -0.732401
  6       -11.526282    2.102163   -0.063736
  6        -7.728652   -0.249211    5.408095
  7        -6.731352   -0.750271    6.160273
  6        -6.998231   -1.203151    7.516803
  6        -5.740209   -1.848056    8.097774
  6        -5.123636   -2.932030    7.236377
  6        -3.742837   -3.148319    7.301361
  6        -3.139615   -4.153799    6.548009
  6        -3.910335   -4.953417    5.705551
  6        -5.285145   -4.737985    5.622390
  6        -5.887136   -3.737572    6.383777
 46        -7.583009    3.808552   -0.195793
 17        -9.035272    3.467977   -2.086076
 15        -6.096248    4.366898    1.534697
  6        -6.210652    6.156573    1.904703
  6        -5.570827    6.685038    3.035635
  6        -5.682929    8.039307    3.334583
  6        -6.450277    8.873424    2.522592
  6        -7.103814    8.351059    1.409641
  6        -6.984432    6.998086    1.098008
  6        -6.202659    3.658445    3.232303
  6        -5.278474    2.726093    3.711584
  6        -5.369920    2.277333    5.032137
  6        -6.435207    2.662054    5.843284
  6        -7.387441    3.547057    5.340951
  6        -7.238195    4.090519    4.069653
  6        -4.352863    1.312198    5.551557
  8        -3.964721    0.345053    4.879234
  6        -8.605118    3.905594    6.139706
  7        -9.242114    2.841857    6.680010
  6       -10.468464    3.007851    7.444525
  6       -10.070372    3.314355    8.898210
  8        -9.967600    2.436345    9.751771
  7        -3.886891    1.525434    6.792068
  6        -2.818577    0.676089    7.298661
  6        -2.720990    0.750163    8.823159
  8        -1.646766    0.575284    9.381638
  6        -1.467521    0.981437    6.625302
  6        -0.579718   -0.225898    6.438203
  6        -1.041893   -1.329667    5.709223
  6        -0.197982   -2.402504    5.429143
  6         1.121021   -2.392446    5.883254
  6         1.585344   -1.306161    6.622883
  6         0.738750   -0.232240    6.898924
  7        -3.877331    0.991828    9.474184
  6        -4.381902    3.964883    1.040025
  6        -4.158323    2.780148    0.327991
  6        -2.863253    2.394457   -0.004848
  6        -1.782655    3.202057    0.352343
  6        -2.002973    4.386460    1.050996
  6        -3.297784    4.768009    1.401141
  8        -8.995395    5.064502    6.261731
 17        -6.045881    5.091107   -1.596694
  6        -9.995514    3.551022    2.249610
  6       -10.884340    2.965506    3.163649
  6       -11.589306    3.768311    4.055869
  6       -11.437680    5.155402    4.020834
  6       -10.600738    5.743877    3.076239
  6        -9.881688    4.943651    2.190722
  8        -8.837149   -0.000854    5.895346
  7        -2.791706   -2.914849    3.103058
  6        -7.411933   -0.003466    8.386087
  8        -6.652307    0.959446    8.527733
  7        -8.602186   -0.088165    8.987842
  6       -11.315640    1.751293    7.327087
  6       -12.678143    1.830955    7.980155
  6       -13.465026    0.672806    8.021617
  6       -14.734296    0.687198    8.589056
  6       -15.244386    1.867554    9.131615
  6       -14.471857    3.023877    9.099342
  6       -13.198483    3.006847    8.526682
  7        -9.815511    4.613825    9.129909
  1        -8.930337    1.892470    6.481670
  1        -4.469370    2.361390    3.082794
  1        -7.952452    4.836471    3.735857
  1        -3.859286    0.963039   10.484998
  1        -4.781567    1.017982    9.007198
  1        -2.563342   -3.860612    3.377483
  1        -3.719421   -2.567623    3.297182
  1        -4.994407    2.164364    0.012422
  1       -11.037952    1.889690    3.171566
  1        -9.077345    1.397678    3.909699
  1       -10.767159   -1.546878   -1.117952
  1        -5.706380   -1.237496    3.776521
  1        -3.109140   -0.355514    7.060082
  1        -9.053586   -0.242364    0.070451
  1        -6.723991    1.054730    0.306699
  1        -1.166311    5.020878    1.325367
  1        -5.178616    8.439526    4.208072
  1        -7.824908   -1.921481    7.486781
  1        -9.417202    4.884947   10.019543
  1        -9.766411    5.260824    8.351480
  1       -10.993540    3.874585    7.027129
  1        -0.771423    2.905436    0.090195
  1        -6.543831    9.927756    2.763103
  1       -11.985622    5.776207    4.722597
  1       -10.496190    6.823162    3.030374
  1        -6.527451    2.260048    6.850551
  1        -3.450708    5.695480    1.942989
  1        -8.984580    0.738321    9.446277
  1        -9.245344   -0.822299    8.725340
  1        -9.214139    5.399690    1.463825
  1        -5.997234   -2.250252    9.084570
  1        -4.996524   -1.061759    8.262372
  1        -7.710962    8.993583    0.780279
  1        -2.304927   -0.837400    0.723326
  1       -12.975682   -0.537391   -1.635588
  1        -1.687128    1.393240    5.633973
  1        -0.943012    1.750778    7.197443
  1        -4.990363    6.041139    3.690390
  1       -11.741897    3.126711    0.225543
  1        -2.706805    1.465175   -0.545941
  1       -11.435371    1.531956    6.258920
  1       -10.756417    0.911100    7.753053
  1        -7.493094    6.599883    0.225748
  1       -12.266366    3.311757    4.772113
  1       -13.454810    1.802910   -0.955584
  1        -5.803623   -0.884801    5.773721
  1        -4.096772    2.402499    7.256185
  1        -3.891168   -0.206488    3.133888
  1        -3.135229   -2.523140    7.953131
  1        -2.067116   -4.307529    6.617821
  1        -3.442449   -5.735798    5.115486
  1        -5.893698   -5.351882    4.965476
  1        -6.960171   -3.585090    6.306171
  1       -13.070154   -0.249030    7.601185
  1       -15.326372   -0.222712    8.609862
  1       -16.234221    1.882239    9.576784
  1       -14.856269    3.947865    9.520453
  1       -12.619236    3.926137    8.518602
  1         1.105654    0.615666    7.471185
  1         2.609231   -1.291599    6.984316
  1         1.782159   -3.224052    5.660021
  1        -0.566764   -3.235148    4.836589
  1        -2.063372   -1.332403    5.331982
  1        -1.851129    1.168425    2.168579
  1        -1.515644    0.106924    3.536344
  1         0.750331   -0.102324    4.028251
  1         3.127282   -0.174784    3.349028
  1         3.744334    0.015396    0.946865
  1         1.959089    0.276922   -0.762051
  1        -0.416137    0.335605   -0.078613

167
monomer cis (2a) in chloroform E(SMD/M062X/6-311G(d,p),Def2-TZVP)=-5707.74326900 a.u.
   6       0.186675    0.312849    0.239305
   6       0.047847    0.099903    1.613882
   6       1.191956   -0.147041    2.374680
   6       2.449226   -0.175021    1.776368
   6       2.578298    0.040207    0.405693
   6       1.441787    0.283161   -0.363369
   6      -1.315253    0.166879    2.255679
   6      -2.276971   -0.984930    1.886253
   6      -1.798355   -2.293165    2.531839
   8      -0.663794   -2.705440    2.342166
   7      -3.627280   -0.643710    2.287364
   6      -4.648697   -0.465522    1.407134
   8      -4.553033   -0.579568    0.193298
   6      -5.937545   -0.075241    2.080299
   6      -6.815496    0.772295    1.409610
   6      -7.944592    1.284300    2.058698
   6      -8.191181    0.932086    3.382092
   6      -7.337321    0.046876    4.040136
   6      -6.224890   -0.472684    3.385964
  15      -8.999142    2.440801    1.108018
   6     -10.167240    1.328360    0.248308
   6      -9.799321    0.028701   -0.108652
   6     -10.702185   -0.788297   -0.785260
   6     -11.970858   -0.314285   -1.104822
   6     -12.338752    0.983459   -0.752109
   6     -11.440768    1.806555   -0.082505
   6      -7.643456   -0.248308    5.473104
   7      -6.649634   -0.741360    6.237355
   6      -6.932304   -1.178302    7.593847
   6      -5.671471   -1.784833    8.210952
   6      -5.015030   -2.868036    7.377242
   6      -3.625699   -3.021409    7.428105
   6      -2.990846   -4.033675    6.711137
   6      -3.739087   -4.905056    5.922334
   6      -5.122296   -4.749069    5.847347
   6      -5.754717   -3.739492    6.569597
  46      -7.648742    3.819001   -0.151041
  17      -9.166089    3.510058   -1.968660
  15      -6.149061    4.439687    1.549822
   6      -6.323921    6.224264    1.927699
   6      -5.714765    6.767784    3.068398
   6      -5.872081    8.115700    3.372783
   6      -6.654841    8.929594    2.555577
   6      -7.277282    8.392624    1.432717
   6      -7.112738    7.045898    1.115438
   6      -6.227241    3.733025    3.252854
   6      -5.276807    2.830585    3.739193
   6      -5.363200    2.376954    5.058832
   6      -6.448510    2.724133    5.861092
   6      -7.424843    3.578444    5.352811
   6      -7.281450    4.129221    4.084237
   6      -4.320601    1.446895    5.594149
   8      -3.889725    0.489931    4.936378
   6      -8.661767    3.892809    6.140304
   7      -9.256514    2.808694    6.687679
   6     -10.498491    2.930419    7.434494
   6     -10.122498    3.247625    8.892220
   8     -10.018275    2.375837    9.750190
   7      -3.885849    1.685478    6.843961
   6      -2.824948    0.861090    7.405378
   6      -2.778473    0.985099    8.931205
   8      -1.717092    0.884505    9.528176
   6      -1.450462    1.156180    6.775258
   6      -0.562387   -0.062596    6.694512
   6      -0.892422   -1.095004    5.807923
   6      -0.056513   -2.199842    5.658369
   6       1.111635   -2.295165    6.414633
   6       1.431665   -1.286224    7.320898
   6       0.599624   -0.176620    7.459007
   7      -3.964778    1.194387    9.540431
   6      -4.426299    4.088144    1.055326
   6      -4.183009    2.950123    0.278660
   6      -2.879630    2.592753   -0.052116
   6      -1.810755    3.379358    0.376682
   6      -2.051343    4.520839    1.137989
   6      -3.354326    4.875988    1.481719
   8      -9.105403    5.034158    6.245456
  17      -6.195729    5.152126   -1.548935
   6     -10.053789    3.365331    2.269661
   6     -10.950804    2.712369    3.127851
   6     -11.718780    3.451257    4.023457
   6     -11.618451    4.843050    4.048513
   6     -10.768456    5.499139    3.162334
   6      -9.990236    4.762341    2.272079
   8      -8.761419   -0.023334    5.949385
   7      -2.680885   -2.918300    3.346347
   6      -7.397066    0.023991    8.432287
   8      -6.689878    1.031288    8.522409
   7      -8.564681   -0.107834    9.067747
   6     -11.309521    1.649816    7.306412
   6     -12.754239    1.765728    7.740861
   6     -13.643938    0.746204    7.380349
   6     -14.980293    0.791779    7.761033
   6     -15.455905    1.866087    8.512513
   6     -14.583791    2.887621    8.872977
   6     -13.242960    2.838989    8.490236
   7      -9.892355    4.553140    9.122974
   1      -8.898860    1.872113    6.509401
   1      -4.450244    2.495781    3.116788
   1      -8.015170    4.855313    3.750344
   1      -3.968842    1.212191   10.551262
   1      -4.857869    1.165641    9.053087
   1      -2.417806   -3.810683    3.739578
   1      -3.648171   -2.636953    3.388216
   1      -5.008586    2.355462   -0.098823
   1     -11.062015    1.631787    3.087721
   1      -9.024449    1.345265    3.940481
   1     -10.409863   -1.796838   -1.058934
   1      -5.576987   -1.188080    3.883187
   1      -3.091063   -0.179857    7.176360
   1      -8.815841   -0.358071    0.137524
   1      -6.601441    1.039254    0.377231
   1      -1.223602    5.143219    1.462311
   1      -5.391323    8.527045    4.254391
   1      -7.741643   -1.916689    7.558067
   1      -9.506064    4.825862   10.016912
   1      -9.830843    5.195851    8.341609
   1     -11.047998    3.779860    7.012114
   1      -0.793261    3.102896    0.116156
   1      -6.783138    9.979553    2.799067
   1     -12.216632    5.415289    4.750540
   1     -10.701563    6.582087    3.164978
   1      -6.541151    2.312483    6.864238
   1      -3.527356    5.774807    2.064774
   1      -8.974981    0.707989    9.521830
   1      -9.174979   -0.880625    8.843646
   1      -9.317375    5.272517    1.586272
   1      -5.937476   -2.177725    9.199134
   1      -4.950361   -0.978056    8.380002
   1      -7.892647    9.019215    0.795528
   1      -2.282616   -1.134339    0.802145
   1     -12.673123   -0.953700   -1.630204
   1      -1.629865    1.521724    5.759594
   1      -0.957659    1.950863    7.340700
   1      -5.125885    6.138520    3.729645
   1     -11.729387    2.820168    0.179081
   1      -2.710842    1.705255   -0.654607
   1     -11.270158    1.330878    6.259071
   1     -10.809804    0.865718    7.887490
   1      -7.588415    6.640786    0.228276
   1     -12.407984    2.942871    4.691889
   1     -13.325047    1.358800   -1.004741
   1      -5.706223   -0.829897    5.877022
   1      -4.151616    2.547959    7.304633
   1      -3.744808   -0.255494    3.223260
   1      -3.032680   -2.349148    8.044848
   1      -1.911699   -4.135156    6.771314
   1      -3.248717   -5.700558    5.368839
   1      -5.713233   -5.419051    5.230438
   1      -6.834367   -3.637566    6.500865
   1     -13.277400   -0.091227    6.791328
   1     -15.652398   -0.009047    7.468336
   1     -16.498733    1.906254    8.810537
   1     -14.943347    3.730235    9.455478
   1     -12.589524    3.656417    8.782898
   1       0.847105    0.609328    8.166396
   1       2.335458   -1.359069    7.918216
   1       1.769755   -3.150194    6.295540
   1      -0.303387   -2.967389    4.930111
   1      -1.811390   -1.025198    5.226790
   1      -1.813169    1.092531    1.946574
   1      -1.212985    0.200584    3.346615
   1       1.091022   -0.327506    3.442321
   1       3.329441   -0.369417    2.381677
   1       3.558158    0.018165   -0.061059
   1       1.531908    0.451516   -1.432253
   1      -0.698473    0.503903   -0.364089

167
monomer trans (2a) in acetonitrile E(SMD/M062X/6-311G(d,p),Def2-TZVP)=-5707.73859045 a.u.
    6        0.040980    0.289606    0.122475
    6        0.086186    0.128008    1.507882
    6        1.324821    0.042646    2.154108
    6        2.504525    0.122547    1.416783
    6        2.455195    0.251974    0.028148
    6        1.224700    0.345513   -0.616494
   15       -1.435759    0.243561    2.507404
   46       -1.685891    2.558167    2.978838
   17       -3.146216    2.856740    1.121748
    6        3.862668    0.064617    2.054754
    7        3.930051    0.467289    3.339408
    6        5.114517    0.412569    4.194830
    6        5.805381   -0.964828    4.195348
    6        1.104978    0.448927   -2.109601
    7        2.107275    1.090489   -2.742763
    6        2.325277    1.117163   -4.189173
    6        1.391964    2.104605   -4.906770
    8        1.863958    3.051743   -5.538397
    6       -1.178165   -0.839094    3.954331
    6       -0.565450   -2.089700    3.810791
    6       -0.464192   -2.941354    4.906814
    6       -0.977906   -2.552938    6.144007
    6       -1.598532   -1.313598    6.285468
    6       -1.698160   -0.454457    5.193108
    6       -2.747930   -0.631640    1.590415
    6       -4.076661   -0.300944    1.877312
    6       -5.115289   -1.017804    1.289950
    6       -4.832450   -2.061643    0.410560
    6       -3.509803   -2.397914    0.128305
    6       -2.466083   -1.691126    0.721033
   17        0.127072    2.358887    4.516448
   15       -1.695459    4.901163    3.318961
    6       -0.461555    5.517493    2.126255
    6       -0.851655    5.706376    0.795026
    6        0.100521    6.011980   -0.174651
    6        1.442843    6.153488    0.181494
    6        1.836260    5.945659    1.500896
    6        0.884894    5.628814    2.473788
    6       -0.255503    6.216313   -1.619383
    7       -1.348575    5.560426   -2.057644
    6       -1.956965    5.691566   -3.380346
    6       -1.191798    4.906667   -4.455036
    8       -1.779687    4.059224   -5.129882
    6        3.262507    6.084882    1.951401
    7        4.204308    5.783750    1.035442
    6        5.642705    6.004719    1.177148
    6        6.322358    4.945438    2.058305
    8        7.241809    4.262952    1.602171
    6       -1.231111    5.533266    4.965507
    6       -1.602425    4.789141    6.089848
    6       -1.370003    5.294959    7.366065
    6       -0.760898    6.538667    7.523191
    6       -0.395132    7.284784    6.403996
    6       -0.635676    6.789389    5.124922
    6       -3.237558    5.813722    2.973922
    6       -4.460874    5.187114    3.228268
    6       -5.649289    5.899541    3.087193
    6       -5.619057    7.235798    2.692542
    6       -4.399324    7.864337    2.444972
    6       -3.207742    7.157989    2.585729
    8        0.447390    6.935017   -2.335843
    8        3.515272    6.450609    3.102700
    6        5.993488    7.432529    1.642999
    7        5.873229    4.849162    3.316843
    6       -2.196478    7.155662   -3.798714
    7        0.105147    5.209386   -4.604711
    8        4.838842   -0.317557    1.402790
    8        0.130325   -0.042498   -2.685284
    6        6.090531    1.556842    3.885522
    8        6.384490    2.369224    4.764635
    7        6.580269    1.600389    2.638198
    6        2.275351   -0.285207   -4.829387
    7        0.079789    1.846820   -4.817303
    1        0.013221   -3.909279    4.792655
    1       -4.372884    8.907087    2.145124
    1       -2.063373    3.812950    5.965342
    1       -6.144317   -0.756201    1.514237
    1       -1.657732    4.714179    8.236431
    1       -5.642990   -2.614457   -0.053730
    1       -0.572703    6.927981    8.518811
    1       -3.286808   -3.214059   -0.551327
    1        0.075551    8.255155    6.524486
    1       -1.439043   -1.968847    0.502490
    1       -0.359473    7.382257    4.257248
    1       -2.170536    0.518005    5.303991
    1       -4.482225    4.142267    3.525397
    1       -0.167702   -2.400491    2.847749
    1       -2.260582    7.655599    2.393391
    1       -0.896001   -3.219304    6.997037
    1       -6.546101    7.789111    2.578558
    1       -2.000367   -1.010689    7.246920
    1       -6.597437    5.408433    3.281047
    1        1.357358   -0.103737    3.229950
    1       -1.902786    5.631497    0.528123
    1       -0.905853    0.364794   -0.404975
    1        1.216173    5.474975    3.496670
    1        3.388445    0.257898   -0.527545
    1        2.155628    6.441683   -0.585707
    1        7.104929    2.422687    2.341197
    1        0.685898    4.631527   -5.210854
    1        6.242655    0.941597    1.943602
    1        0.537730    5.894987   -3.993952
    1        3.110368    0.895342    3.750086
    1       -1.781434    4.887436   -1.438458
    6        4.857641   -2.046581    4.651546
    6       -3.077705    7.866453   -2.802014
    1        4.756281    0.612983    5.206290
    1       -2.927023    5.196204   -3.307811
    1        6.653607   -0.890008    4.883481
    1       -2.680922    7.127136   -4.780117
    1        6.193731   -1.186200    3.199531
    1       -1.240164    7.670881   -3.906379
    1        3.900860    5.379604    0.159529
    1        6.061675    5.858203    0.180032
    6        5.410631    8.470479    0.716981
    1        5.637152    7.586920    2.663268
    1        7.086340    7.499928    1.651855
    1        6.244287    4.122422    3.927900
    1        5.080922    5.410451    3.613896
    1        2.813592    1.541049   -2.176270
    1        3.329317    1.522215   -4.326770
    6        3.266177   -1.216596   -4.177033
    1        1.264366   -0.690922   -4.754565
    1        2.511404   -0.157127   -5.890897
    1       -0.588426    2.519048   -5.192315
    1       -0.243058    1.101151   -4.208187
    1       -4.295884    0.521459    2.552518
    6        4.098998   -2.771104    3.726621
    6        3.182911   -3.730250    4.155407
    6        3.016366   -3.978686    5.517234
    6        3.768316   -3.261682    6.446886
    6        4.679989   -2.301121    6.014812
    1        4.235606   -2.584583    2.663959
    1        2.602255   -4.286617    3.425151
    1        2.307674   -4.729804    5.852751
    1        3.646924   -3.452718    7.508817
    1        5.265297   -1.742039    6.741167
    6       -2.521565    8.607311   -1.754486
    6       -3.338923    9.215055   -0.802725
    6       -4.724929    9.090630   -0.889136
    6       -5.288476    8.354191   -1.930094
    6       -4.468495    7.744849   -2.877045
    1       -1.440826    8.711181   -1.692001
    1       -2.892793    9.788964    0.004588
    1       -5.363308    9.566908   -0.151082
    1       -6.367138    8.255848   -2.005612
    1       -4.909261    7.169714   -3.688079
    6        2.863960   -2.086129   -3.158747
    6        3.791558   -2.902152   -2.512600
    6        5.135047   -2.859717   -2.880229
    6        5.545488   -1.998307   -3.897332
    6        4.616693   -1.181872   -4.538311
    1        1.814976   -2.121768   -2.873965
    1        3.463628   -3.571841   -1.723272
    1        5.858340   -3.495786   -2.379503
    1        6.589913   -1.963448   -4.192177
    1        4.938708   -0.509939   -5.330582
    6        4.189221    9.083907    1.010984
    6        3.624688   10.003014    0.127625
    6        4.277344   10.320716   -1.061984
    6        5.497177    9.715537   -1.363064
    6        6.057077    8.795735   -0.479559
    1        3.681829    8.838609    1.941076
    1        2.676121   10.472441    0.370239
    1        3.840039   11.037696   -1.749824
    1        6.013936    9.961519   -2.285816
    1        7.008357    8.324268   -0.715527

167
monomer trans (2a) in chloroform E(SMD/M062X/6-311G(d,p),Def2-TZVP)=-5707.72754647 a.u.
  6     0.013969    0.193305    0.137616
  6     0.057153    0.065828    1.526565
  6     1.294471   -0.005465    2.177347
  6     2.476328    0.051559    1.441888
  6     2.428634    0.143725    0.050151
  6     1.200097    0.225807   -0.599348
 15    -1.462340    0.214916    2.525531
 46    -1.677523    2.537165    2.983747
 17    -3.118090    2.843240    1.122904
  6     3.836040    0.023017    2.079947
  7     3.896363    0.418974    3.367314
  6     5.095427    0.422431    4.204328
  6     5.867861   -0.910650    4.181999
  6     1.082529    0.312579   -2.093554
  7     2.090184    0.944651   -2.730321
  6     2.286868    0.992981   -4.179433
  6     1.356498    2.009665   -4.860297
  8     1.837190    2.969394   -5.465911
  6    -1.215702   -0.857395    3.982852
  6    -0.594280   -2.105249    3.859891
  6    -0.499082   -2.944996    4.965002
  6    -1.030710   -2.548977    6.191239
  6    -1.659317   -1.312359    6.313554
  6    -1.748795   -0.464108    5.212890
  6    -2.787951   -0.647171    1.615063
  6    -4.111590   -0.281270    1.878959
  6    -5.159311   -0.986797    1.295162
  6    -4.891109   -2.054482    0.441419
  6    -3.573911   -2.425137    0.180043
  6    -2.521892   -1.729562    0.769525
 17     0.105582    2.318250    4.542503
 15    -1.697689    4.882246    3.328866
  6    -0.475988    5.527246    2.137574
  6    -0.868914    5.708759    0.806083
  6     0.073583    6.051517   -0.160452
  6     1.408979    6.238960    0.201249
  6     1.806384    6.037708    1.520184
  6     0.865065    5.680390    2.488955
  6    -0.278134    6.239423   -1.608838
  7    -1.382553    5.598484   -2.041035
  6    -1.965740    5.707744   -3.377369
  6    -1.205800    4.862780   -4.410336
  8    -1.802293    3.991076   -5.044451
  6     3.226027    6.214813    1.978382
  7     4.181115    5.939394    1.066291
  6     5.618055    6.149099    1.240215
  6     6.265458    5.060832    2.110852
  8     7.155034    4.350491    1.638101
  6    -1.238456    5.524885    4.973361
  6    -1.571482    4.772037    6.103071
  6    -1.339706    5.286685    7.375489
  6    -0.769217    6.548555    7.524453
  6    -0.440195    7.303729    6.400448
  6    -0.680603    6.798925    5.126081
  6    -3.255855    5.766314    2.976642
  6    -4.467088    5.122031    3.242539
  6    -5.668880    5.807059    3.089142
  6    -5.665546    7.133864    2.664892
  6    -4.459394    7.779379    2.399964
  6    -3.254380    7.101209    2.558446
  8     0.440006    6.930955   -2.335861
  8     3.464530    6.580752    3.131113
  6     5.970852    7.565567    1.736008
  7     5.821212    4.967414    3.370156
  6    -2.148965    7.162946   -3.850544
  7     0.094983    5.143648   -4.566958
  8     4.821212   -0.325446    1.424046
  8     0.105697   -0.173065   -2.667638
  6     6.002581    1.621736    3.890024
  8     6.251238    2.448476    4.768988
  7     6.484925    1.690749    2.641695
  6     2.208579   -0.395467   -4.846235
  7     0.043670    1.763775   -4.765575
  1    -0.008771   -3.907968    4.867349
  1    -4.453632    8.812856    2.069559
  1    -1.996942    3.779429    5.986754
  1    -6.184245   -0.695336    1.499977
  1    -1.595576    4.696706    8.249468
  1    -5.708854   -2.597608   -0.021563
  1    -0.579883    6.944193    8.517293
  1    -3.361682   -3.257588   -0.482930
  1     0.003478    8.287493    6.513603
  1    -1.499207   -2.030763    0.562359
  1    -0.428489    7.397528    4.255319
  1    -2.220382    0.509786    5.312035
  1    -4.469143    4.081032    3.553146
  1    -0.180669   -2.422266    2.905978
  1    -2.318376    7.612137    2.348586
  1    -0.954082   -3.205807    7.051934
  1    -6.603483    7.665330    2.538015
  1    -2.071348   -1.001045    7.267853
  1    -6.606767    5.300336    3.291908
  1     1.320459   -0.122220    3.256962
  1    -1.917561    5.600854    0.541714
  1    -0.931321    0.262815   -0.393681
  1     1.200502    5.531110    3.511252
  1     3.364231    0.126190   -0.501409
  1     2.109830    6.563278   -0.562781
  1     6.991521    2.526640    2.349620
  1     0.670246    4.540038   -5.153862
  1     6.194057    1.007547    1.950626
  1     0.531700    5.852562   -3.987419
  1     3.070045    0.830233    3.780981
  1    -1.828004    4.938803   -1.417365
  6     4.993886   -2.066315    4.603466
  6    -2.993085    7.955546   -2.883492
  1     4.742613    0.595721    5.222830
  1    -2.952062    5.245030   -3.306552
  1     6.704865   -0.795519    4.878742
  1    -2.638229    7.112364   -4.828910
  1     6.280465   -1.086043    3.187096
  1    -1.174372    7.635079   -3.985143
  1     3.891110    5.538926    0.185503
  1     6.057136    6.015526    0.249661
  6     5.421677    8.621710    0.809928
  1     5.591462    7.708981    2.749265
  1     7.063869    7.621539    1.774688
  1     6.164877    4.215721    3.968354
  1     5.041371    5.541604    3.673476
  1     2.799655    1.388894   -2.164554
  1     3.293725    1.388170   -4.326756
  6     3.195096   -1.354963   -4.229142
  1     1.193110   -0.788076   -4.765822
  1     2.428845   -0.247949   -5.908768
  1    -0.622507    2.447651   -5.124314
  1    -0.282301    1.004203   -4.176244
  1    -4.320676    0.563467    2.528887
  6     4.344550   -2.856280    3.650489
  6     3.508229   -3.899043    4.044386
  6     3.310769   -4.164476    5.397933
  6     3.950612   -3.379594    6.355655
  6     4.784604   -2.337863    5.958735
  1     4.504872   -2.652929    2.594377
  1     3.015307   -4.508494    3.292609
  1     2.666168   -4.982094    5.706005
  1     3.804646   -3.582463    7.412206
  1     5.287319   -1.730044    6.707579
  6    -2.397706    8.753040   -1.902099
  6    -3.180426    9.450720   -0.984118
  6    -4.569778    9.357545   -1.036053
  6    -5.172406    8.560926   -2.008088
  6    -4.387488    7.864989   -2.923371
  1    -1.313614    8.829093   -1.866732
  1    -2.703909   10.072437   -0.231582
  1    -5.181358    9.907001   -0.326761
  1    -6.254379    8.485599   -2.056452
  1    -4.860011    7.247773   -3.684078
  6     2.794700   -2.236877   -3.221403
  6     3.718755   -3.079540   -2.606601
  6     5.056246   -3.052061   -2.994941
  6     5.464575   -2.179153   -4.002067
  6     4.539393   -1.336021   -4.612111
  1     1.749594   -2.259657   -2.921653
  1     3.392933   -3.758770   -1.824750
  1     5.776713   -3.708718   -2.517480
  1     6.504399   -2.156289   -4.313548
  1     4.860266   -0.656505   -5.398498
  6     4.193436    9.233465    1.075751
  6     3.659337   10.167412    0.190047
  6     4.348818   10.501282   -0.973577
  6     5.575364    9.897924   -1.246405
  6     6.105444    8.963726   -0.360401
  1     3.658101    8.974119    1.986231
  1     2.705055   10.636305    0.409850
  1     3.934430   11.229473   -1.663655
  1     6.120889   10.156439   -2.148880
  1     7.063236    8.494566   -0.573975
