246
(IPr*H)CuH eclipsed dimer
  CU     1.186981    0.014099    0.207812
  H      0.007240    1.233358    0.258621
  H     -0.007316   -1.233652    0.256962
  CU    -1.187002   -0.014368    0.207991
  N      4.082991    0.003329    1.045014
  N      3.838520   -0.384858   -1.063484
  N     -4.083253   -0.002457    1.044764
  N     -3.838150    0.384090   -1.063966
  C      3.108222   -0.101646    0.073575
  C      5.358815   -0.225680    0.525082
  C      5.205476   -0.464549   -0.798316
  C      3.857836    0.371713    2.421851
  C      4.152331    1.691804    2.824414
  C      3.938684    2.042055    4.164848
  C      3.462947    1.105330    5.081497
  C      3.203500   -0.201857    4.671141
  C      3.402235   -0.596536    3.340978
  C      4.757884    2.715502    1.860625
  C      6.289280    2.648300    1.842856
  C      6.969586    2.902386    0.641490
  C      8.366137    2.886285    0.583783
  C      9.115223    2.615295    1.736307
  C      8.448697    2.356309    2.939417
  C      7.048693    2.370145    2.989846
  C      4.231185    4.132777    2.122527
  C      2.883399    4.417698    1.838622
  C      2.350330    5.684677    2.091001
  C      3.159690    6.698083    2.622156
  C      4.503997    6.428390    2.895528
  C      5.034226    5.154647    2.648584
  C      3.189157   -2.057992    2.935797
  C      4.490141   -2.867977    2.928357
  C      5.664422   -2.440915    3.563990
  C      6.809078   -3.250352    3.582030
  C      6.796620   -4.505392    2.965639
  C      5.627871   -4.942335    2.325154
  C      4.491953   -4.128923    2.305077
  C      2.110776   -2.737554    3.785669
  C      2.428816   -3.518384    4.907794
  C      1.418780   -4.094922    5.687687
  C      0.074259   -3.899713    5.351643
  C     -0.249501   -3.126452    4.230282
  C      0.759813   -2.550289    3.454010
  C      3.237786   -0.726480   -2.330535
  C      2.907455    0.289607   -3.251295
  C      2.225744   -0.079982   -4.417504
  C      1.904698   -1.415012   -4.670492
  C      2.315587   -2.411717   -3.787403
  C      3.009007   -2.087628   -2.614470
  C      3.361113    1.734624   -3.025769
  C      4.859216    1.927977   -3.308645
  C      5.625894    1.011533   -4.041824
  C      6.975386    1.265337   -4.325210
  C      7.581447    2.444663   -3.881774
  C      6.823311    3.370514   -3.150527
  C      5.479556    3.110858   -2.869419
  C      2.548648    2.770800   -3.806291
  C      2.882519    3.122649   -5.125938
  C      2.147403    4.090361   -5.817793
  C      1.073341    4.737493   -5.192565
  C      0.736690    4.397572   -3.877916
  C      1.463269    3.413805   -3.196094
  C      3.595323   -3.191377   -1.734342
  C      2.648764   -4.382416   -1.547621
  C      1.477726   -4.192531   -0.791471
  C      0.600922   -5.253222   -0.557445
  C      0.874272   -6.527244   -1.074364
  C      2.033159   -6.723355   -1.832013
  C      2.914645   -5.657555   -2.065559
  C      4.994411   -3.600432   -2.214596
  C      5.966661   -3.945030   -1.261233
  C      7.245695   -4.356974   -1.648572
  C      7.580418   -4.433448   -3.006794
  C      6.621574   -4.088915   -3.966453
  C      5.343051   -3.673895   -3.572389
  C     -3.108213    0.101525    0.073501
  C     -5.205156    0.464325   -0.799190
  C     -5.358896    0.226440    0.524338
  C     -3.237096    0.724898   -2.331090
  C     -2.906809   -0.291735   -3.251264
  C     -2.224895    0.077120   -4.417587
  C     -1.903615    1.411960   -4.671266
  C     -2.314464    2.409207   -3.788775
  C     -3.008069    2.085858   -2.615744
  C     -3.360758   -1.736551   -3.025111
  C     -4.858817   -1.929822   -3.308286
  C     -5.625205   -1.013596   -4.042039
  C     -6.974668   -1.267339   -4.325623
  C     -7.580993   -2.446385   -3.881807
  C     -6.823150   -3.372018   -3.149981
  C     -5.479423   -3.112426   -2.868687
  C     -2.548195   -2.773214   -3.804892
  C     -2.881998   -3.125949   -5.124320
  C     -2.146793   -4.094061   -5.815521
  C     -1.072702   -4.740693   -5.189832
  C     -0.736096   -4.399857   -3.875411
  C     -1.462757   -3.415697   -3.194245
  C     -3.594354    3.190202   -1.736336
  C     -2.647664    4.381246   -1.550243
  C     -1.476817    4.191753   -0.793711
  C     -0.599922    5.252505   -0.560287
  C     -0.872990    6.526184   -1.078196
  C     -2.031701    6.721901   -1.836220
  C     -2.913275    5.656044   -2.069165
  C     -4.993330    3.599169   -2.216967
  C     -5.341953    3.671589   -3.574814
  C     -6.620385    4.086580   -3.969219
  C     -7.579143    4.432130   -3.009848
  C     -7.244438    4.356699   -1.651557
  C     -5.965505    3.944777   -1.263886
  C     -3.858489   -0.370161    2.421847
  C     -3.403277    0.598582    3.340637
  C     -3.204944    0.204606    4.671072
  C     -3.464349   -1.102413    5.081977
  C     -3.939671   -2.039658    4.165634
  C     -4.152964   -1.690093    2.824969
  C     -3.190156    2.059844    2.934773
  C     -2.112001    2.739869    3.784558
  C     -0.760953    2.552569    3.453265
  C      0.248149    3.129253    4.229437
  C     -0.075912    3.903044    5.350343
  C     -1.420524    4.098256    5.686041
  C     -2.430343    3.521218    4.906241
  C     -4.491192    2.869757    2.926625
  C     -5.665730    2.442798    3.561839
  C     -6.810472    3.252140    3.579085
  C     -6.797849    4.506978    2.962301
  C     -5.628832    4.943835    2.322238
  C     -4.492833    4.130523    2.302960
  C     -4.758190   -2.714283    1.861505
  C     -6.289590   -2.647122    1.843304
  C     -7.049318   -2.368351    2.989933
  C     -8.449309   -2.354539    2.939109
  C     -9.115506   -2.614173    1.735960
  C     -8.366103   -2.885797    0.583791
  C     -6.969571   -2.901871    0.641893
  C     -4.231525   -4.131402    2.124228
  C     -5.034539   -5.152872    2.651105
  C     -4.504341   -6.426475    2.898828
  C     -3.160090   -6.696420    2.625427
  C     -2.350760   -5.683417    2.093463
  C     -2.883799   -4.416579    1.840309
  H     -4.618439    3.396601   -4.334424
  H     -6.867211    4.136327   -5.026113
  H     -8.571951    4.749725   -3.314984
  H     -7.979216    4.612590   -0.893410
  H     -5.724683    3.886827   -0.207432
  H     -3.815553    5.827488   -2.645972
  H     -2.255205    7.703862   -2.244033
  H     -0.188345    7.350061   -0.899100
  H      0.304952    5.082743    0.014382
  H     -1.238964    3.206041   -0.398568
  H     -3.732388    2.770821   -0.738095
  H     -2.083322    3.447081   -4.000273
  H     -1.935276   -0.690098   -5.125521
  H     -3.205945   -1.956784   -1.964745
  H     -3.734953   -2.659252   -5.607359
  H     -2.422490   -4.356205   -6.833302
  H     -0.514330   -5.509066   -5.716905
  H      0.079803   -4.906395   -3.371096
  H     -1.181574   -3.150085   -2.178785
  H     -5.172642   -0.095778   -4.401667
  H     -7.548955   -0.542164   -4.895248
  H     -8.625097   -2.644972   -4.105086
  H     -4.895004   -3.849016   -2.322663
  H     -7.277848   -4.296889   -2.805729
  H     -5.930799    0.682494   -1.564088
  H     -6.244945    0.195388    1.135127
  H      6.244709   -0.193971    1.136061
  H      5.931378   -0.683029   -1.562880
  H     -6.403744   -3.096551   -0.263375
  H     -8.866381   -3.072034   -0.362151
  H    -10.200626   -2.597469    1.694692
  H     -9.017988   -2.136653    3.838792
  H     -6.551414   -2.152659    3.929208
  H     -4.425151   -2.446900    0.855175
  H     -2.245207   -3.634921    1.434394
  H     -1.301639   -5.880069    1.893794
  H     -2.746181   -7.680718    2.823344
  H     -5.143164   -7.204877    3.306737
  H     -6.079581   -4.960636    2.866742
  H     -4.134157   -3.058741    4.483460
  H     -2.835118    0.929919    5.386064
  H     -2.808990    2.054797    1.909874
  H     -3.469562    3.691124    5.168926
  H     -1.684900    4.702701    6.549439
  H      0.709179    4.356935    5.948398
  H      1.286988    2.977908    3.958272
  H     -0.496956    1.961675    2.579258
  H     -3.588970    4.486281    1.814633
  H     -5.603629    5.915518    1.837382
  H     -7.681915    5.137643    2.981163
  H     -5.691884    1.477776    4.056493
  H     -7.709203    2.901654    4.078880
  H      3.467962   -3.688265    5.170777
  H      1.682927   -4.698964    6.551437
  H     -0.711003   -4.353207    5.949775
  H     -1.288269   -2.975118    3.958863
  H      0.496069   -1.959815    2.579646
  H      2.808202   -2.053450    1.910813
  H      5.690416   -1.475727    4.058330
  H      7.707611   -2.899800    4.082134
  H      7.680612   -5.136140    2.985131
  H      5.602810   -5.914163    1.840584
  H      3.588292   -4.484753    1.816431
  H      2.833366   -0.926763    5.386384
  H      4.133207    3.061269    4.482227
  H      4.425108    2.447644    0.854329
  H      6.550527    2.154959    3.929096
  H      9.017129    2.138916    3.839374
  H     10.200354    2.598577    1.695340
  H      8.866687    3.072004   -0.362117
  H      6.403997    3.096561   -0.264038
  H      6.079304    4.962610    2.864215
  H      5.142841    7.207102    3.302811
  H      2.745764    7.682493    2.819483
  H      1.301166    5.881131    1.891363
  H      2.244785    3.635728    1.433342
  H      1.182069    3.148950   -2.180444
  H     -0.079167    4.904528   -3.373940
  H      0.515029    5.505542   -5.720171
  H      2.423152    4.351814   -6.835738
  H      3.735467    2.655589   -5.608643
  H      3.205980    1.955374   -1.965560
  H      4.894909    3.847601   -2.323842
  H      7.277803    4.295600   -2.806583
  H      8.625576    2.643292   -4.104897
  H      7.549905    0.539989   -4.894381
  H      5.173543    0.093483   -4.401131
  H      3.733213   -2.771389   -0.736335
  H      4.619480   -3.399694   -4.332228
  H      6.868411   -4.139481   -5.023305
  H      8.573300   -4.751062   -3.311669
  H      7.980531   -4.612079   -0.890215
  H      5.725821   -3.886289   -0.204828
  H      3.817064   -5.829301   -2.642057
  H      2.256864   -7.705582   -2.239075
  H      0.189707   -7.351087   -0.894808
  H     -0.304101   -5.083141    0.016899
  H      1.239631   -3.206542   -0.397163
  H      1.936098    0.686803   -5.125896
  H      2.084591   -3.449740   -3.998347
  H      1.345986   -1.680830   -5.562951
  H      3.290215    1.393872    6.114290
  H     -3.291904   -1.390443    6.114961
  H     -1.344767    1.677210   -5.563810
246
(IPr*H)CuH staggered dimer
  CU     1.178190   -0.007731    0.011699
  CU    -1.201935    0.004178   -0.002327
  C     -3.139059   -0.000836   -0.011663
  C     -3.559870   -1.553868   -1.918426
  C     -2.777751   -3.675908   -2.744806
  H     -2.505149   -4.710818   -2.570323
  N     -4.016822    0.701873    0.790722
  C     -3.134425    1.754387    4.249670
  H     -3.074903    1.322348    5.243769
  C      3.134849    0.007378    0.017812
  C      5.322445    0.584510   -0.401648
  H      6.124780    1.152676   -0.841702
  C      5.343559   -0.479262    0.437460
  H      6.169172   -1.017472    0.872366
  C      3.656221   -3.231027    0.954491
  C      3.557371    1.955674   -1.496828
  N     -3.991485   -0.717406   -0.828313
  C     -3.511638   -0.999759   -3.213240
  C     -3.036281   -1.803307   -4.257659
  H     -2.962933   -1.383544   -5.256097
  C     -2.660057   -3.127465   -4.023655
  C     -3.235370   -2.901373   -1.670591
  C     -3.460105   -3.525573   -0.292618
  H     -3.300257   -2.730848    0.440640
  C     -2.439743   -4.613598    0.045947
  C     -1.197335   -4.240573    0.581211
  H     -0.967775   -3.188534    0.736080
  C     -0.246768   -5.208750    0.913862
  H      0.707881   -4.899204    1.324026
  C     -0.521226   -6.566518    0.714935
  H      0.218575   -7.319110    0.972023
  C     -1.754486   -6.948042    0.174386
  H     -1.978606   -7.999421    0.016017
  C     -2.706924   -5.976612   -0.156269
  H     -3.669254   -6.285167   -0.552601
  C     -4.901880   -4.014677   -0.096523
  C     -5.310122   -4.398256    1.194088
  H     -4.599927   -4.343524    2.015345
  C     -6.601701   -4.874089    1.432864
  H     -6.890581   -5.167924    2.438221
  C     -7.520833   -4.976885    0.378337
  H     -8.525191   -5.348456    0.559164
  C     -7.127006   -4.599592   -0.908638
  H     -7.827837   -4.675310   -1.735251
  C     -5.828799   -4.123022   -1.142274
  H     -5.543103   -3.841733   -2.149918
  C     -4.057355    0.400808   -3.489567
  H     -3.991555    0.955862   -2.552257
  C     -5.547071    0.364291   -3.853039
  C     -6.122203   -0.660902   -4.619684
  H     -5.513791   -1.495435   -4.951047
  C     -7.481421   -0.630979   -4.958077
  H     -7.905024   -1.434804   -5.553775
  C     -8.294184    0.423956   -4.528074
  H     -9.349112    0.444520   -4.785548
  C     -7.732585    1.447870   -3.754037
  H     -8.351792    2.266644   -3.398765
  C     -6.374900    1.414348   -3.423275
  H     -5.959203    2.208895   -2.812011
  C     -3.214385    1.195164   -4.492663
  C     -1.978467    1.711483   -4.064726
  H     -1.621923    1.498417   -3.058996
  C     -1.189597    2.477757   -4.925392
  H     -0.237410    2.864448   -4.575015
  C     -1.618527    2.737369   -6.233700
  H     -1.005016    3.331701   -6.904604
  C     -2.841620    2.218466   -6.671113
  H     -3.184069    2.413947   -7.683597
  C     -3.636118    1.455529   -5.804145
  H     -4.593954    1.080735   -6.148954
  C     -5.332516   -0.467796   -0.536970
  H     -6.137981   -0.940742   -1.073124
  C     -5.348538    0.428718    0.477497
  H     -6.170777    0.887633    1.000044
  C     -3.617308    1.530631    1.899056
  C     -3.309132    2.886472    1.675788
  C     -3.539404    3.527426    0.306164
  H     -3.333333    2.755493   -0.439875
  C     -4.998935    3.957663    0.098051
  C     -5.407035    4.340283   -1.192687
  H     -4.685480    4.324080   -2.005683
  C     -6.713421    4.768100   -1.441375
  H     -7.002126    5.062682   -2.446575
  C     -7.647479    4.823307   -0.396481
  H     -8.663523    5.157427   -0.584823
  C     -7.253524    4.447511    0.890930
  H     -7.965919    4.486864    1.710142
  C     -5.940540    4.018839    1.134472
  H     -5.655512    3.737248    2.142267
  C     -2.572520    4.671786    0.001567
  C     -1.333519    4.384142   -0.590098
  H     -1.065042    3.353092   -0.809692
  C     -0.436951    5.411140   -0.898430
  H      0.514257    5.165441   -1.356246
  C     -0.760891    6.742372   -0.614822
  H     -0.062129    7.539476   -0.851288
  C     -1.991506    7.038571   -0.016967
  H     -2.255115    8.068859    0.205889
  C     -2.891035    6.009724    0.284919
  H     -3.854502    6.253445    0.721944
  C     -2.871963    3.649776    2.766500
  H     -2.613817    4.691537    2.612382
  C     -2.764174    3.083958    4.038791
  C     -3.585703    0.960240    3.187380
  C     -4.128420   -0.446504    3.437929
  H     -4.046348   -0.989352    2.494921
  C     -3.299264   -1.251455    4.444063
  C     -2.062592   -1.773150    4.025401
  H     -1.694270   -1.555871    3.025052
  C     -1.286397   -2.548690    4.889371
  H     -0.332545   -2.939017    4.547099
  C     -1.729976   -2.812678    6.191814
  H     -1.126759   -3.414773    6.865079
  C     -2.954110   -2.288439    6.620432
  H     -3.307746   -2.487673    7.628349
  C     -3.735296   -1.515901    5.750094
  H     -4.694508   -1.137567    6.087324
  C     -5.624060   -0.420607    3.778900
  C     -6.218743    0.599177    4.537645
  H     -5.621902    1.437670    4.879801
  C     -7.582826    0.558492    4.855145
  H     -8.021541    1.358260    5.445357
  C     -8.380739   -0.502080    4.411731
  H     -9.439260   -0.531194    4.653145
  C     -7.799310   -1.520987    3.645564
  H     -8.406458   -2.344672    3.280918
  C     -6.437156   -1.476670    3.335548
  H     -6.005889   -2.267973    2.730970
  N      3.983015    0.868569   -0.648220
  N      4.015418   -0.818908    0.684636
  C      3.651883   -1.940503    1.517161
  C      3.302650   -4.310872    1.776629
  H      3.287982   -5.311763    1.358528
  C      2.973004   -4.110952    3.116398
  C      3.023628   -2.828077    3.666933
  H      2.789088   -2.677481    4.714983
  C      3.378769   -1.723843    2.884298
  C      3.560819   -0.347935    3.525897
  H      3.323806    0.392512    2.757625
  C      5.012069   -0.088628    3.953502
  C      7.638492    0.495082    4.833356
  H      8.645421    0.717689    5.173736
  C      5.978546   -1.098770    4.054256
  H      5.717038   -2.121691    3.806738
  C      7.280489   -0.811510    4.489143
  H      8.011799   -1.611580    4.562535
  C      6.679176    1.513910    4.740678
  H      6.938955    2.532991    5.013694
  C      5.384339    1.221255    4.305557
  H      4.641973    2.014368    4.263510
  C      2.582191   -0.086442    4.674547
  C      2.948533   -0.246618    6.020002
  H      3.956442   -0.559498    6.272845
  C      2.033079    0.017094    7.046408
  H      2.333866   -0.109349    8.082831
  C      0.738765    0.451064    6.738983
  H      0.027499    0.657000    7.533522
  C      0.365209    0.604901    5.398826
  H     -0.638852    0.925490    5.145317
  C      1.277057    0.334519    4.375305
  H      0.964720    0.427698    3.337793
  C      4.104345   -3.488791   -0.485454
  H      4.148155   -2.516160   -0.981236
  C      5.529617   -4.061101   -0.569880
  C      6.372049   -4.177449    0.545398
  H      6.005253   -3.910434    1.529907
  C      7.685023   -4.652304    0.416455
  H      8.314339   -4.736748    1.297918
  C      8.184022   -5.020027   -0.835906
  H      9.199430   -5.391618   -0.937084
  C      7.353710   -4.907568   -1.959978
  H      7.723332   -5.196344   -2.940035
  C      6.046951   -4.432867   -1.824983
  H      5.413241   -4.370519   -2.704526
  C      3.072620   -4.303346   -1.270511
  C      3.152419   -5.698386   -1.404156
  H      3.981795   -6.238693   -0.958165
  C      2.190243   -6.401208   -2.138389
  H      2.268062   -7.480667   -2.234292
  C      1.133764   -5.718338   -2.752315
  H      0.388767   -6.265675   -3.322131
  C      1.041475   -4.328822   -2.617440
  H      0.223824   -3.786737   -3.081267
  C      2.001378   -3.631676   -1.879190
  H      1.908063   -2.553915   -1.769964
  C      3.494324    3.252345   -0.956015
  C      3.029597    4.287480   -1.779716
  H      2.941348    5.288371   -1.369306
  C      2.678975    4.039850   -3.107512
  C      2.821664    2.757644   -3.644454
  H      2.581211    2.572941   -4.685936
  C      3.276502    1.696960   -2.852960
  C      3.572131    0.325803   -3.461902
  H      3.312980   -0.416857   -2.703532
  C      5.069589    0.160058   -3.738416
  C      5.656538   -1.107597   -3.607209
  H      5.043563   -1.948649   -3.296456
  C      7.015629   -1.306973   -3.865957
  H      7.449636   -2.293203   -3.733085
  C      7.816778   -0.233345   -4.275489
  H      8.874040   -0.381976   -4.474094
  C      7.242591    1.035233   -4.415983
  H      7.854437    1.876740   -4.728767
  C      5.882002    1.229158   -4.146220
  H      5.456844    2.222495   -4.246675
  C      2.706079   -0.005368   -4.680054
  C      3.211717   -0.015726   -5.987808
  H      4.255163    0.220024   -6.166233
  C      2.385344   -0.343728   -7.071010
  H      2.794068   -0.348846   -8.077728
  C      1.042110   -0.669961   -6.858202
  H      0.400551   -0.923582   -7.697128
  C      0.530019   -0.659127   -5.554466
  H     -0.512935   -0.896740   -5.375416
  C      1.353955   -0.329552   -4.475960
  H      0.940230   -0.303163   -3.470051
  C      4.017434    3.547846    0.449470
  H      3.974185    2.611162    1.008237
  C      3.135927    4.528312    1.228719
  C      3.490292    5.867474    1.443723
  H      4.427909    6.247901    1.052323
  C      2.655320    6.716609    2.182632
  H      2.945959    7.751167    2.343132
  C      1.457573    6.235352    2.721594
  H      0.811967    6.894008    3.294970
  C      1.095873    4.898501    2.510877
  H      0.166051    4.512179    2.917026
  C      1.928010    4.056301    1.770722
  H      1.631635    3.023316    1.604961
  C      5.497133    3.953517    0.427278
  C      6.062539    4.736870   -0.590818
  H      5.456560    5.049616   -1.433996
  C      7.411172    5.112788   -0.544857
  H      7.827162    5.720006   -1.343948
  C      8.224146    4.703656    0.518165
  H      9.271282    4.990076    0.550407
  C      7.673498    3.911319    1.533649
  H      8.293716    3.570428    2.357764
  C      6.325690    3.543645    1.484470
  H      5.918858    2.918619    2.272468
  H     -0.042594   -0.553676    1.119432
  H     -0.028884    0.549879   -1.114158
  H     -2.407927    3.685358    4.870539
  H      2.313082    4.850602   -3.731601
  H     -2.288326   -3.737378   -4.842438
  H      2.691488   -4.956566    3.737537
123
(IPr*H)Cu-H monomer
  CU     0.000709   -0.000247   -2.424409
  C      0.000090    0.000079   -0.498531
  C      0.063466   -0.676215    1.681173
  H      0.134008   -1.377351    2.496003
  C     -0.063825    0.676124    1.681231
  H     -0.134618    1.377175    2.496110
  C     -1.621245    2.967798    0.016677
  C      0.325267   -2.428369   -0.103213
  N      0.105292   -1.072426    0.346201
  N     -0.105359    1.072460    0.346276
  C     -0.325355    2.428431   -0.103059
  C     -1.840880    4.272020   -0.448966
  H     -2.841805    4.688439   -0.403105
  C     -0.800119    5.016949   -1.001155
  C      0.477720    4.464742   -1.105272
  H      1.278361    5.040059   -1.555783
  C      0.741100    3.161111   -0.665635
  C      2.151142    2.576427   -0.787704
  H      2.030314    1.509708   -0.992881
  C      2.960402    2.680433    0.507008
  C      4.577758    2.859732    2.819258
  H      5.201486    2.932560    3.705406
  C      2.651472    3.587583    1.530282
  H      1.786041    4.234700    1.433952
  C      3.451996    3.677318    2.677843
  H      3.196269    4.388810    3.458021
  C      4.895383    1.947496    1.802281
  H      5.768777    1.308450    1.896542
  C      4.091652    1.859161    0.662492
  H      4.357360    1.158096   -0.124904
  C      2.904537    3.141213   -1.998214
  C      3.871651    4.149619   -1.876172
  H      4.130188    4.533770   -0.894637
  C      4.518710    4.661675   -3.008678
  H      5.266165    5.442070   -2.895783
  C      4.209353    4.166498   -4.280579
  H      4.713444    4.559200   -5.158939
  C      3.247105    3.155489   -4.409792
  H      3.000175    2.760095   -5.390937
  C      2.599879    2.648915   -3.279216
  H      1.848943    1.869904   -3.397838
  C     -2.769332    2.179015    0.648107
  H     -2.516865    1.119294    0.565912
  C     -2.925858    2.456937    2.147436
  C     -2.603572    3.690139    2.733540
  H     -2.197483    4.489306    2.123167
  C     -2.789299    3.904803    4.106109
  H     -2.533174    4.867626    4.539172
  C     -3.297208    2.885463    4.918541
  H     -3.437155    3.049801    5.982875
  C     -3.616642    1.647301    4.344250
  H     -4.003490    0.843265    4.963846
  C     -3.432459    1.439067    2.974278
  H     -3.678014    0.472368    2.544580
  C     -4.072629    2.351870   -0.142005
  C     -5.171717    3.069313    0.348586
  H     -5.125461    3.519868    1.334335
  C     -6.337971    3.203232   -0.418243
  H     -7.180692    3.763137   -0.022456
  C     -6.422431    2.615753   -1.684615
  H     -7.327303    2.716337   -2.276630
  C     -5.328500    1.893172   -2.182531
  H     -5.381253    1.430725   -3.163939
  C     -4.166823    1.765120   -1.417284
  H     -3.319308    1.216454   -1.821716
  C      1.621161   -2.967774    0.016502
  C      1.840764   -4.271956   -0.449214
  H      2.841669   -4.688429   -0.403384
  C      0.799980   -5.016849   -1.001435
  C     -0.477841   -4.464618   -1.105518
  H     -1.278514   -5.039866   -1.556065
  C     -0.741184   -3.160978   -0.665837
  C     -2.151214   -2.576270   -0.787932
  H     -2.030380   -1.509477   -0.992683
  C     -2.960649   -2.680737    0.506628
  C     -4.091913   -1.859506    0.662260
  H     -4.357539   -1.158197   -0.124947
  C     -4.895781   -1.948217    1.801920
  H     -5.769193   -1.309208    1.896285
  C     -4.578286   -2.860800    2.818629
  H     -5.202111   -2.933905    3.704686
  C     -3.452521   -3.678353    2.677065
  H     -3.196886   -4.390112    3.457030
  C     -2.651863   -3.588243    1.529627
  H     -1.786425   -4.235336    1.433187
  C     -2.904365   -3.140647   -1.998784
  C     -3.871865   -4.148731   -1.877211
  H     -4.130860   -4.532946   -0.895824
  C     -4.518727   -4.660401   -3.010013
  H     -5.266486   -5.440557   -2.897477
  C     -4.208772   -4.165149   -4.281734
  H     -4.712701   -4.557546   -5.160323
  C     -3.246112   -3.154464   -4.410475
  H     -2.998694   -2.759035   -5.391483
  C     -2.599091   -2.648280   -3.279616
  H     -1.847788   -1.869569   -3.397891
  C      2.769208   -2.179048    0.648056
  H      2.516718   -1.119319    0.566027
  C      4.072523   -2.351736   -0.142062
  C      5.171761   -3.068911    0.348582
  H      5.125596   -3.519419    1.334356
  C      6.338047   -3.202634   -0.418235
  H      7.180884   -3.762336   -0.022407
  C      6.422384   -2.615228   -1.684647
  H      7.327278   -2.715660   -2.276654
  C      5.328294   -1.892920   -2.182617
  H      5.380945   -1.430541   -3.164062
  C      4.166589   -1.765058   -1.417387
  H      3.318955   -1.216609   -1.821867
  C      2.925671   -2.457207    2.147345
  C      2.603690   -3.690628    2.733162
  H      2.197883   -4.489782    2.122583
  C      2.789352   -3.905523    4.105701
  H      2.533458   -4.868506    4.538542
  C      3.296898   -2.886203    4.918389
  H      3.436797   -3.050717    5.982702
  C      3.616037   -1.647834    4.344382
  H      4.002611   -0.843822    4.964179
  C      3.431914   -1.439367    2.974436
  H      3.677246   -0.472518    2.544953
  H      0.001234   -0.000534   -3.937557
  H      0.986218   -6.023070   -1.365618
  H     -0.986346    6.023192   -1.365283
132
(IPr*H)Cu-H propene complex
  N     -0.061682   -1.022458    0.450989
  N      0.215048    1.117311    0.446999
  C      0.042490    0.051895   -0.401363
  C      0.059411   -0.636617    1.786253
  C      0.230171    0.707890    1.784553
  H      0.015864   -1.340177    2.600571
  H      0.383109    1.398804    2.596862
  CU     0.365369   -0.035623   -2.331726
  C     -0.172753   -0.314766   -4.280439
  H     -0.017180    0.660371   -4.741643
  H      1.889069    0.182640   -2.552856
  C     -1.304106   -0.482355   -3.479313
  H     -2.014281    0.326555   -3.340368
  H     -1.644236   -1.483488   -3.226652
  C      0.551151   -1.465598   -4.950912
  H      1.616688   -1.251859   -5.067277
  H      0.451272   -2.392017   -4.377554
  H      0.128935   -1.645848   -5.949656
  C     -0.246493   -2.379523   -0.011336
  C     -1.555611   -2.868721   -0.213341
  C      0.889430   -3.176178   -0.255651
  C     -1.701783   -4.158210   -0.740324
  C      0.697583   -4.456649   -0.794527
  C     -0.585381   -4.939112   -1.047914
  H     -2.696727   -4.546832   -0.922029
  H      1.563944   -5.067124   -1.024718
  H     -0.718647   -5.928879   -1.475392
  C      0.270006    2.510207    0.060909
  C     -0.938208    3.230714   -0.050600
  C      1.522969    3.139300   -0.118828
  C     -0.871178    4.606727   -0.317015
  C      1.537262    4.509594   -0.407717
  C      0.353815    5.242495   -0.497183
  H     -1.789225    5.180428   -0.379422
  H      2.488613    5.003909   -0.565681
  H      0.388796    6.307282   -0.708804
  C     -2.782838   -2.042685    0.190693
  H     -2.589582   -1.014687   -0.128469
  C      2.290085   -2.707113    0.145262
  H      2.311866   -1.621579    0.028366
  C      2.848403    2.384256    0.022229
  H      2.660559    1.356801   -0.303398
  C     -2.313645    2.581295    0.117728
  H     -2.149482    1.551097    0.441027
  C      3.355795    2.324883    1.467045
  C      4.417928    1.454544    1.771974
  C      2.845068    3.128790    2.495924
  C      4.949950    1.385351    3.061904
  H      4.848840    0.845718    0.981168
  C      3.373276    3.062587    3.793625
  H      2.036956    3.822413    2.288790
  C      4.426726    2.190701    4.084102
  H      5.776099    0.710687    3.269078
  H      2.963264    3.697976    4.573727
  H      4.839497    2.142464    5.087444
  C      3.918345    2.940473   -0.929228
  C      3.914226    2.533951   -2.273962
  C      4.885547    3.866221   -0.507525
  C      4.854668    3.044964   -3.174388
  H      3.176097    1.806934   -2.606274
  C      5.824709    4.382643   -1.409554
  H      4.916712    4.180636    0.530942
  C      5.813089    3.974409   -2.748471
  H      4.842645    2.713728   -4.209263
  H      6.566950    5.097490   -1.065107
  H      6.544584    4.368963   -3.447922
  C     -3.086568    3.268774    1.252053
  C     -3.989248    4.317903    1.017541
  C     -2.860681    2.869390    2.579226
  C     -4.636695    4.959575    2.080024
  H     -4.206050    4.624925   -0.000750
  C     -3.506608    3.505375    3.644680
  H     -2.179367    2.047777    2.782367
  C     -4.396438    4.558929    3.399911
  H     -5.332718    5.768462    1.876336
  H     -3.318688    3.178157    4.663478
  H     -4.901309    5.054302    4.223984
  C     -3.122694    2.500265   -1.185734
  C     -4.391424    1.893247   -1.150437
  C     -2.654750    2.975267   -2.419124
  C     -5.172977    1.775738   -2.302292
  H     -4.781147    1.517821   -0.208602
  C     -3.437434    2.866285   -3.577391
  H     -1.674267    3.430834   -2.489667
  C     -4.700272    2.269545   -3.526027
  H     -6.146369    1.297418   -2.245450
  H     -3.052387    3.242995   -4.520695
  H     -5.304812    2.183520   -4.424070
  C      2.557283   -2.994758    1.626864
  C      2.112851   -4.165737    2.261495
  C      3.291025   -2.068131    2.383613
  C      2.405911   -4.409361    3.609183
  H      1.526688   -4.891700    1.707479
  C      3.581662   -2.302611    3.731072
  H      3.626931   -1.145510    1.921937
  C      3.142954   -3.479187    4.351435
  H      2.054680   -5.323571    4.079653
  H      4.138954   -1.561310    4.296412
  H      3.365402   -3.664920    5.398160
  C      3.385844   -3.250636   -0.779567
  C      3.571836   -2.636890   -2.031036
  C      4.202373   -4.336811   -0.433049
  C      4.547952   -3.105683   -2.914772
  H      2.957307   -1.782349   -2.308254
  C      5.178930   -4.809574   -1.320232
  H      4.090385   -4.810479    0.536503
  C      5.355133   -4.197393   -2.565869
  H      4.682984   -2.615191   -3.874863
  H      5.805284   -5.649943   -1.034004
  H      6.115767   -4.559344   -3.251706
  C     -4.065262   -2.479795   -0.525278
  C     -4.945199   -3.422546    0.029654
  C     -4.372047   -1.940377   -1.784680
  C     -6.092809   -3.827927   -0.662179
  H     -4.741394   -3.836312    1.011799
  C     -5.518565   -2.340817   -2.478577
  H     -3.716206   -1.197166   -2.224882
  C     -6.383777   -3.291348   -1.922163
  H     -6.761500   -4.558262   -0.215323
  H     -5.736546   -1.908904   -3.451139
  H     -7.275310   -3.603227   -2.458337
  C     -2.976541   -2.005167    1.710465
  C     -2.562851   -3.050916    2.548921
  C     -3.630527   -0.906528    2.290773
  C     -2.794622   -2.999360    3.929784
  H     -2.049464   -3.909152    2.127427
  C     -3.862631   -0.847125    3.667690
  H     -3.966670   -0.088465    1.659823
  C     -3.444734   -1.897361    4.496428
  H     -2.463979   -3.818696    4.561853
  H     -4.365819    0.016980    4.092051
  H     -3.621670   -1.855671    5.567047
132
(IPr*H)CuH + propene TS
  N     -0.107697   -1.060933    0.459532
  N      0.112350    1.090374    0.459012
  C      0.019561    0.012582   -0.391390
  C     -0.096622   -0.655727    1.796300
  C      0.043174    0.692793    1.795869
  H     -0.183690   -1.354364    2.611494
  H      0.095462    1.395610    2.610483
  CU     0.117654    0.045136   -2.275039
  C      0.383254    0.117042   -4.322494
  H      1.047321    0.922899   -4.633095
  H      1.408784   -0.299197   -3.148652
  C     -0.955099    0.531314   -3.951056
  H     -1.195367    1.589603   -4.004928
  H     -1.770401   -0.144135   -4.195660
  C      0.561608   -1.156504   -5.141104
  H      1.607014   -1.478123   -5.180494
  H     -0.028409   -1.978158   -4.724230
  H      0.207202   -0.978905   -6.164302
  C     -0.143144   -2.432948    0.012845
  C     -1.372238   -3.015809   -0.356838
  C      1.068236   -3.152648   -0.049111
  C     -1.359433   -4.334733   -0.831910
  C      1.037312   -4.463628   -0.542255
  C     -0.165720   -5.049204   -0.937057
  H     -2.291545   -4.795091   -1.138658
  H      1.966289   -5.016693   -0.631782
  H     -0.173982   -6.063416   -1.326030
  C      0.142300    2.459919    0.003519
  C     -1.075759    3.165985   -0.073000
  C      1.367428    3.049824   -0.370217
  C     -1.055429    4.474436   -0.574177
  C      1.343395    4.365988   -0.851716
  C      0.143770    5.069882   -0.963919
  H     -1.990269    5.015040   -0.679109
  H      2.271658    4.832812   -1.159921
  H      0.144602    6.081790   -1.358848
  C     -2.698593   -2.267595   -0.199447
  H     -2.481432   -1.206341   -0.348959
  C      2.376775   -2.557262    0.472408
  H      2.305557   -1.474173    0.351076
  C      2.699457    2.309308   -0.217750
  H      2.493039    1.250206   -0.395433
  C     -2.386921    2.555025    0.422192
  H     -2.283513    1.470749    0.344311
  C      3.281675    2.413340    1.196918
  C      4.365724    1.585415    1.541199
  C      2.803912    3.313014    2.159838
  C      4.954786    1.654138    2.806381
  H      4.764395    0.894425    0.802579
  C      3.390620    3.385884    3.431533
  H      1.973664    3.968987    1.921582
  C      4.467559    2.557966    3.761783
  H      5.793593    1.006720    3.046603
  H      3.004752    4.091936    4.161434
  H      4.924139    2.616462    4.745442
  C      3.714079    2.724337   -1.289195
  C      3.653357    2.125095   -2.557743
  C      4.689509    3.705859   -1.055788
  C      4.543315    2.499657   -3.569071
  H      2.909792    1.354854   -2.748444
  C      5.578840    4.087362   -2.068364
  H      4.764967    4.168801   -0.076860
  C      5.509329    3.486069   -3.330631
  H      4.486835    2.020652   -4.542700
  H      6.328041    4.848621   -1.869472
  H      6.202162    3.776596   -4.114982
  C     -2.634950    2.853269    1.904501
  C     -2.280451    4.071521    2.504493
  C     -3.265466    1.881020    2.698063
  C     -2.557645    4.315369    3.855926
  H     -1.777832    4.835533    1.921079
  C     -3.542059    2.117409    4.047902
  H     -3.533409    0.923614    2.262475
  C     -3.190770    3.340084    4.634895
  H     -2.275335    5.265907    4.299884
  H     -4.022179    1.344448    4.641221
  H     -3.401469    3.527039    5.683798
  C     -3.570868    2.925050   -0.479962
  C     -4.591599    3.797259   -0.079042
  C     -3.630083    2.361120   -1.767296
  C     -5.648678    4.107095   -0.946652
  H     -4.571926    4.232050    0.914548
  C     -4.684164    2.665791   -2.631835
  H     -2.840258    1.689602   -2.096149
  C     -5.699872    3.543236   -2.225454
  H     -6.432652    4.784527   -0.619761
  H     -4.715516    2.218780   -3.621457
  H     -6.520854    3.779509   -2.896192
  C      2.554932   -2.810193    1.973306
  C      2.138560   -3.996820    2.596552
  C      3.182339   -1.831101    2.760429
  C      2.352524   -4.203570    3.965530
  H      1.637703   -4.764967    2.016749
  C      3.395761   -2.030288    4.127604
  H      3.497277   -0.897216    2.305827
  C      2.982919   -3.221668    4.738478
  H      2.023545   -5.130165    4.427634
  H      3.874645   -1.252332    4.715331
  H      3.144555   -3.379445    5.800793
  C      3.588239   -2.992877   -0.361066
  C      3.742831   -2.453430   -1.650883
  C      4.545122   -3.904614    0.105592
  C      4.826560   -2.819938   -2.452767
  H      3.005463   -1.748678   -2.030128
  C      5.631145   -4.276727   -0.699219
  H      4.453182   -4.321320    1.102826
  C      5.777184   -3.736476   -1.980944
  H      4.933039   -2.389256   -3.444543
  H      6.364217   -4.983775   -0.320976
  H      6.621236   -4.020321   -2.602817
  C     -3.703244   -2.647263   -1.291934
  C     -4.696266   -3.618877   -1.096519
  C     -3.610635   -2.022164   -2.545178
  C     -5.572058   -3.964961   -2.133569
  H     -4.796647   -4.101171   -0.129207
  C     -4.484990   -2.362011   -3.581774
  H     -2.848091   -1.265194   -2.705637
  C     -5.469774   -3.338475   -3.381344
  H     -6.336048   -4.718809   -1.965018
  H     -4.401411   -1.864523   -4.544012
  H     -6.151884   -3.602426   -4.184260
  C     -3.294875   -2.398280    1.207507
  C     -2.817583   -3.305168    2.163818
  C     -4.387571   -1.582151    1.553091
  C     -3.413173   -3.396475    3.430281
  H     -1.980625   -3.952226    1.924954
  C     -4.984829   -1.668766    2.813254
  H     -4.786389   -0.886356    0.819192
  C     -4.498057   -2.579785    3.762063
  H     -3.027390   -4.107782    4.155082
  H     -5.830000   -1.030015    3.054422
  H     -4.960982   -2.652151    4.741811
132
(IPr*H)CuH + propene product
  CU     0.018932   -0.140147    2.178034
  C      0.032850    0.000893    0.261234
  C      0.113966    0.862840   -1.853513
  H      0.172627    1.633411   -2.604196
  C      0.044480   -0.488569   -1.970451
  H      0.021115   -1.120029   -2.842977
  C     -1.478949   -2.951617   -0.522815
  C      0.251780    2.465835    0.078695
  N      0.108353    1.144841   -0.489321
  N     -0.008764   -0.998962   -0.675022
  C     -0.195879   -2.395091   -0.351738
  C     -1.669700   -4.296001   -0.173678
  H     -2.661109   -4.728880   -0.257500
  C     -0.611814   -5.064112    0.310272
  C      0.654531   -4.496274    0.459786
  H      1.469360   -5.092728    0.853797
  C      0.887832   -3.152660    0.139097
  C      2.285790   -2.551232    0.307575
  H      2.143551   -1.510176    0.609378
  C      3.089938   -2.522082   -0.994048
  C      4.701069   -2.464780   -3.316993
  H      5.322375   -2.446808   -4.207609
  C      2.789894   -3.335269   -2.095852
  H      1.934256   -4.001166   -2.057386
  C      3.587111   -3.307423   -3.248877
  H      3.338122   -3.947379   -4.090730
  C      5.009969   -1.645942   -2.220966
  H      5.874372   -0.989018   -2.258305
  C      4.209246   -1.674160   -1.075905
  H      4.467747   -1.045162   -0.227359
  C      3.057629   -3.210407    1.457100
  C      4.050549   -4.176548    1.239834
  H      4.318270   -4.457666    0.226463
  C      4.711362   -4.778565    2.318979
  H      5.478669   -5.524818    2.132580
  C      4.390241   -4.417050    3.632218
  H      4.904891   -4.879719    4.469357
  C      3.402114   -3.448632    3.857083
  H      3.146176   -3.157099    4.871721
  C      2.741803   -2.853022    2.778916
  H      1.971846   -2.108385    2.965492
  C     -2.640530   -2.138689   -1.096055
  H     -2.414248   -1.084553   -0.920941
  C     -2.774329   -2.291122   -2.615495
  C     -2.428810   -3.466533   -3.299116
  H     -2.018707   -4.309245   -2.753344
  C     -2.596256   -3.567303   -4.686985
  H     -2.322527   -4.487095   -5.196124
  C     -3.108559   -2.489484   -5.417185
  H     -3.234370   -2.565504   -6.493203
  C     -3.450682   -1.308049   -4.744986
  H     -3.840654   -0.459109   -5.299283
  C     -3.284411   -1.213723   -3.360249
  H     -3.547008   -0.289187   -2.854806
  C     -3.948006   -2.408336   -0.341302
  C     -5.015846   -3.124180   -0.898915
  H     -4.941412   -3.501120   -1.913445
  C     -6.187306   -3.349639   -0.162307
  H     -7.005615   -3.906595   -0.610067
  C     -6.308566   -2.856352    1.140817
  H     -7.217741   -3.027488    1.709579
  C     -5.246523   -2.135715    1.705752
  H     -5.328809   -1.745376    2.716020
  C     -4.079243   -1.916647    0.970207
  H     -3.256423   -1.369480    1.424466
  C      1.532574    3.051989    0.088620
  C      1.678020    4.315114    0.679151
  H      2.665203    4.761917    0.736392
  C      0.579006    4.978980    1.222541
  C     -0.684097    4.385673    1.189696
  H     -1.531716    4.897778    1.630721
  C     -0.873378    3.117872    0.624675
  C     -2.268373    2.487991    0.595430
  H     -2.125692    1.408168    0.685922
  C     -3.006947    2.719381   -0.725256
  C     -4.124210    1.917328   -1.021070
  H     -4.429335    1.144314   -0.319839
  C     -4.864172    2.114558   -2.189958
  H     -5.727897    1.487853   -2.393338
  C     -4.495206    3.119531   -3.096191
  H     -5.069324    3.276926   -4.004578
  C     -3.382856    3.918886   -2.815276
  H     -3.087364    4.701244   -3.508695
  C     -2.646420    3.719611   -1.638771
  H     -1.791010    4.354459   -1.433665
  C     -3.105566    2.894475    1.814425
  C     -4.099930    3.881059    1.748461
  H     -4.319798    4.364038    0.801825
  C     -4.823815    4.244857    2.891802
  H     -5.591342    5.010696    2.822625
  C     -4.565231    3.620907    4.117502
  H     -5.128959    3.898649    5.003401
  C     -3.575284    2.631268    4.190479
  H     -3.366331    2.138332    5.135583
  C     -2.851868    2.273895    3.049404
  H     -2.076931    1.514482    3.121034
  C      2.739661    2.357374   -0.542055
  H      2.517485    1.288337   -0.570909
  C      3.991434    2.491910    0.333987
  C      5.098050    3.269878   -0.031034
  H      5.096063    3.801223   -0.976791
  C      6.216044    3.361344    0.810418
  H      7.065649    3.969207    0.512085
  C      6.243884    2.670324    2.025961
  H      7.111604    2.738012    2.675500
  C      5.141958    1.886462    2.397682
  H      5.151750    1.343504    3.338412
  C      4.028164    1.801035    1.559194
  H      3.172968    1.203053    1.865715
  C      2.965944    2.776584   -1.998767
  C      2.667978    4.060778   -2.479123
  H      2.228607    4.797985   -1.816061
  C      2.920252    4.406204   -3.813641
  H      2.682049    5.406420   -4.164349
  C      3.471510    3.469044   -4.694311
  H      3.663222    3.734992   -5.729659
  C      3.766338    2.181127   -4.226762
  H      4.185503    1.439431   -4.900730
  C      3.515243    1.842493   -2.893770
  H      3.741696    0.838167   -2.548445
  H      0.707434    5.953761    1.684149
  H     -0.775365   -6.102503    0.583741
  C      0.020431   -0.245013    4.116234
  C     -0.985551   -1.221433    4.764809
  H     -0.154907    0.763192    4.528941
  H      1.032340   -0.508304    4.469782
  C     -0.929542   -1.251839    6.304392
  H     -2.010067   -0.963857    4.460139
  H     -0.817024   -2.239944    4.389272
  H     -1.658914   -1.952979    6.731026
  H      0.067167   -1.551432    6.651004
  H     -1.132423   -0.257682    6.721572
130
(IPr*H)CuH HCOMe complex
  N     -0.078372   -0.989682    0.630796
  N     -0.127467    1.148938    0.377111
  C     -0.027983   -0.016749   -0.333456
  C     -0.211427   -0.441843    1.905116
  C     -0.240076    0.904856    1.746651
  H     -0.270243   -1.048292    2.793407
  H     -0.350105    1.698166    2.467197
  CU    -0.106508   -0.317375   -2.283686
  O      1.370522   -1.458801   -2.925835
  C      0.572693   -1.236989   -3.925475
  H     -0.169088   -2.012722   -4.173642
  H     -1.342572    0.241554   -2.972062
  C      0.985204   -0.346389   -5.080477
  H      1.598092   -0.935310   -5.778329
  H      0.107247    0.021064   -5.618175
  H      1.584703    0.495932   -4.731041
  C     -0.116600    2.480407   -0.185562
  C     -1.348749    3.134445   -0.400341
  C      1.115221    3.112964   -0.441195
  C     -1.325975    4.434366   -0.917805
  C      1.090270    4.434191   -0.916232
  C     -0.115725    5.084282   -1.167511
  H     -2.264626    4.938027   -1.121986
  H      2.026918    4.956034   -1.079634
  H     -0.114731    6.100669   -1.550716
  C      0.028494   -2.409798    0.373717
  C      1.305992   -3.009041    0.408805
  C     -1.138167   -3.155459    0.115590
  C      1.392926   -4.387598    0.184704
  C     -1.001954   -4.534008   -0.105777
  C      0.249270   -5.146061   -0.069690
  H      2.367564   -4.862201    0.188096
  H     -1.884337   -5.123747   -0.325971
  H      0.336012   -6.213495   -0.251136
  C     -2.678258    2.480655   -0.019840
  H     -2.547034    1.402304   -0.138106
  C     -2.531905   -2.520529    0.107233
  H     -2.398051   -1.460979   -0.127355
  C      2.567185   -2.195127    0.712617
  H      2.428222   -1.218399    0.241258
  C      2.460119    2.431520   -0.187525
  H      2.252123    1.485615    0.316627
  C      3.292114    3.264880    0.798297
  C      4.290812    4.153640    0.373199
  C      3.028864    3.164820    2.174526
  C      4.998097    4.932552    1.297456
  H      4.531910    4.226065   -0.682555
  C      3.734156    3.938091    3.101955
  H      2.266886    2.473834    2.525693
  C      4.722208    4.830692    2.666010
  H      5.769168    5.613720    0.948580
  H      3.516021    3.844403    4.162138
  H      5.273855    5.431576    3.382956
  C      3.244392    2.076466   -1.457706
  C      4.362010    1.232776   -1.326869
  C      2.924164    2.553561   -2.735828
  C      5.145162    0.888222   -2.430020
  H      4.630799    0.844376   -0.348274
  C      3.714329    2.220940   -3.845521
  H      2.053804    3.182350   -2.880751
  C      4.828675    1.390883   -3.699366
  H      5.993786    0.223339   -2.300567
  H      3.450110    2.607900   -4.825712
  H      5.435297    1.128082   -4.560893
  C      2.747515   -1.940722    2.210898
  C      2.325054   -2.857558    3.185286
  C      3.392328   -0.768651    2.638338
  C      2.537874   -2.609376    4.547745
  H      1.825119   -3.771881    2.881846
  C      3.606628   -0.513201    3.995881
  H      3.735944   -0.046515    1.902952
  C      3.178506   -1.435501    4.960433
  H      2.204196   -3.333535    5.285763
  H      4.105587    0.402845    4.299118
  H      3.342162   -1.241653    6.016322
  C      3.820414   -2.796287    0.061857
  C      3.966096   -2.697922   -1.333995
  C      4.817589   -3.447211    0.802058
  C      5.085011   -3.244676   -1.968403
  H      3.197794   -2.205240   -1.923277
  C      5.938768   -3.996653    0.164670
  H      4.728908   -3.524317    1.880322
  C      6.077357   -3.898231   -1.223690
  H      5.182430   -3.160619   -3.047332
  H      6.702192   -4.497086    0.753850
  H      6.946265   -4.322031   -1.719144
  C     -3.811454    2.871093   -0.976655
  C     -4.832758    3.762790   -0.620236
  C     -3.819862    2.314591   -2.268337
  C     -5.839894    4.099336   -1.535521
  H     -4.853008    4.191472    0.376049
  C     -4.824950    2.646946   -3.180629
  H     -3.031236    1.624028   -2.559976
  C     -5.840687    3.543549   -2.819085
  H     -6.625003    4.790721   -1.242240
  H     -4.818096    2.204514   -4.172909
  H     -6.623539    3.800083   -3.527007
  C     -3.028142    2.717931    1.452876
  C     -2.706584    3.907398    2.125108
  C     -3.715547    1.719546    2.161270
  C     -3.068364    4.095690    3.465626
  H     -2.161896    4.690601    1.608280
  C     -4.075569    1.899529    3.499807
  H     -3.961722    0.784382    1.668468
  C     -3.754975    3.093033    4.159997
  H     -2.809065    5.023933    3.967082
  H     -4.593364    1.103777    4.027426
  H     -4.030024    3.236418    5.200820
  C     -3.228712   -2.577492    1.473558
  C     -2.691139   -3.242121    2.584387
  C     -4.468006   -1.928356    1.625980
  C     -3.368649   -3.259410    3.812471
  H     -1.743344   -3.761761    2.496312
  C     -5.147239   -1.941465    2.846602
  H     -4.915169   -1.426903    0.771607
  C     -4.598101   -2.609335    3.951046
  H     -2.934024   -3.784702    4.658257
  H     -6.105478   -1.437194    2.935675
  H     -5.124889   -2.625765    4.900623
  C     -3.402406   -3.089367   -1.020004
  C     -4.297121   -4.150345   -0.809997
  C     -3.285349   -2.552979   -2.312448
  C     -5.052742   -4.670721   -1.868020
  H     -4.418576   -4.564862    0.186095
  C     -4.043075   -3.067052   -3.369394
  H     -2.606267   -1.723381   -2.495560
  C     -4.928389   -4.131078   -3.153890
  H     -5.741318   -5.491337   -1.686687
  H     -3.946018   -2.633535   -4.360813
  H     -5.518617   -4.528850   -3.974325
130
(IPr*H)CuH + HCOMe TS
  N     -0.053713    1.133686    0.417532
  N      0.112490   -1.015122    0.558652
  C      0.013928    0.002831   -0.352318
  C      0.005082    0.824406    1.776364
  C      0.110498   -0.526357    1.865099
  H     -0.031992    1.580339    2.542855
  H      0.176008   -1.173386    2.723851
  CU    -0.036388   -0.126467   -2.244865
  O     -1.726032   -0.551915   -3.338953
  C     -0.741778   -0.422541   -4.192653
  H     -0.705135    0.510921   -4.774844
  H      0.852540   -0.023726   -3.523845
  C     -0.282972   -1.647085   -4.971929
  H     -1.081517   -1.916888   -5.675474
  H      0.631366   -1.439075   -5.535375
  H     -0.116124   -2.497990   -4.307526
  C      0.122911   -2.413470    0.191234
  C      1.333925   -3.025065   -0.192501
  C     -1.097284   -3.119475    0.206667
  C      1.295721   -4.373363   -0.573893
  C     -1.090490   -4.461548   -0.195941
  C      0.095570   -5.084934   -0.582635
  H      2.212592   -4.859225   -0.887388
  H     -2.027446   -5.007452   -0.226932
  H      0.084429   -6.124009   -0.899093
  C     -0.057168    2.468806   -0.137723
  C     -1.269862    3.050223   -0.563435
  C      1.176724    3.138087   -0.263827
  C     -1.213026    4.322673   -1.148181
  C      1.186972    4.402812   -0.867247
  C      0.002142    4.989810   -1.309164
  H     -2.129278    4.782168   -1.499268
  H      2.133817    4.912800   -1.010758
  H      0.024143    5.966430   -1.784166
  C      2.667409   -2.273223   -0.168628
  H      2.443396   -1.225447   -0.386081
  C      2.473410    2.538428    0.280122
  H      2.343601    1.454276    0.298239
  C     -2.618852    2.351865   -0.362562
  H     -2.444666    1.280315   -0.492563
  C     -2.393457   -2.471155    0.693555
  H     -2.306047   -1.398779    0.504444
  C     -2.570564   -2.624041    2.207841
  C     -2.172349   -3.775098    2.905357
  C     -3.177129   -1.585121    2.932197
  C     -2.383004   -3.888796    4.285687
  H     -1.688954   -4.588636    2.374857
  C     -3.387402   -1.691477    4.310248
  H     -3.479368   -0.677888    2.418833
  C     -2.992221   -2.847751    4.995720
  H     -2.068392   -4.789401    4.805535
  H     -3.850866   -0.869172    4.847813
  H     -3.151769   -2.933609    6.066563
  C     -3.612138   -2.937861   -0.114014
  C     -4.608283   -3.761528    0.428162
  C     -3.731234   -2.518533   -1.452204
  C     -5.702904   -4.166379   -0.348792
  H     -4.540514   -4.084435    1.461451
  C     -4.824684   -2.919365   -2.224810
  H     -2.970101   -1.888313   -1.906551
  C     -5.816219   -3.746526   -1.678034
  H     -6.466836   -4.803873    0.087660
  H     -4.901430   -2.582002   -3.254477
  H     -6.666443   -4.055095   -2.279616
  C     -3.177916    2.539513    1.053517
  C     -2.671651    3.480287    1.961172
  C     -4.275834    1.755601    1.452240
  C     -3.243288    3.635216    3.232435
  H     -1.831806    4.106216    1.679214
  C     -4.850041    1.906317    2.717082
  H     -4.697673    1.035957    0.755063
  C     -4.333880    2.849916    3.617358
  H     -2.836014    4.372559    3.918500
  H     -5.700763    1.292342    2.999530
  H     -4.779552    2.972466    4.600133
  C     -3.643252    2.742428   -1.434378
  C     -3.665507    2.044128   -2.652871
  C     -4.550421    3.796393   -1.240429
  C     -4.574200    2.401422   -3.655659
  H     -2.984485    1.212505   -2.823923
  C     -5.455311    4.157100   -2.246067
  H     -4.561802    4.332114   -0.296092
  C     -5.469940    3.460455   -3.460718
  H     -4.585461    1.845353   -4.588982
  H     -6.151315    4.974419   -2.078542
  H     -6.175835    3.733380   -4.239959
  C      3.601996   -2.740539   -1.291013
  C      4.636513   -3.662128   -1.071267
  C      3.397901   -2.255140   -2.593374
  C      5.446867   -4.094897   -2.129038
  H      4.819682   -4.039116   -0.070127
  C      4.207408   -2.682112   -3.649873
  H      2.600139   -1.540571   -2.782025
  C      5.236027   -3.606541   -3.423589
  H      6.243985   -4.808583   -1.940326
  H      4.037632   -2.293248   -4.650078
  H      5.866667   -3.937474   -4.243601
  C      3.345691   -2.299062    1.205599
  C      2.943267   -3.150294    2.244038
  C      4.440402   -1.444866    1.432369
  C      3.614608   -3.151578    3.475304
  H      2.106371   -3.824226    2.096678
  C      5.113835   -1.443000    2.656745
  H      4.779797   -0.788883    0.634532
  C      4.702087   -2.299374    3.688362
  H      3.286464   -3.821121    4.265342
  H      5.959218   -0.777104    2.806093
  H      5.224442   -2.302630    4.640511
  C      2.736388    2.955908    1.730959
  C      2.400858    4.223718    2.230603
  C      3.360907    2.044063    2.597907
  C      2.690644    4.574389    3.555680
  H      1.903572    4.943679    1.589595
  C      3.650135    2.387480    3.921935
  H      3.616227    1.051511    2.240093
  C      3.317547    3.658668    4.408381
  H      2.422874    5.561662    3.921506
  H      4.126689    1.660892    4.573821
  H      3.538226    3.928671    5.436920
  C      3.661121    2.796579   -0.655328
  C      4.714463    3.660936   -0.328625
  C      3.691799    2.133014   -1.895667
  C      5.775534    3.864550   -1.222446
  H      4.716446    4.172573    0.627848
  C      4.750041    2.330908   -2.785476
  H      2.877288    1.466909   -2.171166
  C      5.798711    3.200656   -2.453044
  H      6.584634    4.537711   -0.953090
  H      4.759640    1.805815   -3.736383
  H      6.623066    3.354114   -3.143324
130
(IPr*H)CuH + HCOMe product
  CU    -0.211248    0.047630    2.096864
  C     -0.016096    0.020735    0.242618
  C      0.177174    0.671443   -1.934131
  H      0.299075    1.362347   -2.751391
  C      0.040711   -0.679688   -1.927329
  H      0.010238   -1.389382   -2.737175
  C     -1.600374   -2.957176   -0.287545
  C      0.380433    2.441160   -0.158245
  N      0.146765    1.085600   -0.603766
  N     -0.078147   -1.062325   -0.592951
  C     -0.311394   -2.410970   -0.131944
  C     -1.832129   -4.251996    0.197505
  H     -2.829024   -4.673997    0.123632
  C     -0.809916   -4.979795    0.805321
  C      0.461627   -4.420752    0.944306
  H      1.246775   -4.982510    1.437581
  C      0.736432   -3.126227    0.484760
  C      2.139890   -2.534125    0.639236
  H      2.012663   -1.456677    0.766188
  C      3.012660   -2.721923   -0.604341
  C      4.734789   -3.037195   -2.824658
  H      5.398296   -3.161817   -3.675416
  C      2.739216   -3.675395   -1.594810
  H      1.860132   -4.305285   -1.509472
  C      3.592136   -3.832981   -2.696575
  H      3.362926   -4.579544   -3.451784
  C      5.017137   -2.078586   -1.840385
  H      5.902836   -1.455288   -1.924712
  C      4.162136   -1.923398   -0.746096
  H      4.400415   -1.186131    0.016603
  C      2.827998   -3.016209    1.921718
  C      3.782669   -4.043586    1.919708
  H      4.079411   -4.502435    0.981921
  C      4.369908   -4.477323    3.115508
  H      5.108533   -5.273826    3.095481
  C      4.013108   -3.883243    4.331507
  H      4.470929   -4.215401    5.258740
  C      3.064087   -2.852020    4.341295
  H      2.781740   -2.379670    5.277703
  C      2.476773   -2.424322    3.147237
  H      1.739338   -1.624832    3.171757
  C     -2.724224   -2.183099   -0.977392
  H     -2.478137   -1.121471   -0.901491
  C     -2.816902   -2.485037   -2.477106
  C     -2.473155   -3.728515   -3.028353
  H     -2.095790   -4.518400   -2.388097
  C     -2.600206   -3.965387   -4.403885
  H     -2.328616   -4.935776   -4.809777
  C     -3.069570   -2.958331   -5.254006
  H     -3.164064   -3.139913   -6.320537
  C     -3.409559   -1.710094   -4.714481
  H     -3.766773   -0.915555   -5.363424
  C     -3.284141   -1.479565   -3.341419
  H     -3.544813   -0.505321   -2.938386
  C     -4.057941   -2.347725   -0.238437
  C     -5.129740   -3.087013   -0.756051
  H     -5.039164   -3.560506   -1.727921
  C     -6.325594   -3.212866   -0.034825
  H     -7.146773   -3.789662   -0.451083
  C     -6.467145   -2.595214    1.211965
  H     -7.394998   -2.689248    1.768395
  C     -5.400944   -1.850198    1.736194
  H     -5.499071   -1.363266    2.702188
  C     -4.209755   -1.730179    1.016550
  H     -3.385078   -1.161482    1.439996
  C      1.690890    2.951840   -0.248083
  C      1.924557    4.258435    0.203837
  H      2.934554    4.654062    0.178940
  C      0.885340    5.031807    0.717797
  C     -0.404785    4.505265    0.799494
  H     -1.204260    5.101644    1.223402
  C     -0.684589    3.201539    0.370730
  C     -2.108625    2.645887    0.472912
  H     -2.013279    1.589153    0.736826
  C     -2.868298    2.694553   -0.853927
  C     -3.991142    1.864104   -1.019752
  H     -4.283885    1.192370   -0.216624
  C     -4.753907    1.907823   -2.189882
  H     -5.622448    1.263268   -2.291321
  C     -4.402160    2.783265   -3.227727
  H     -4.994200    2.821817   -4.137466
  C     -3.283854    3.609469   -3.076325
  H     -3.002459    4.293341   -3.872253
  C     -2.525059    3.564680   -1.898319
  H     -1.665534    4.218684   -1.794327
  C     -2.896147    3.283991    1.624775
  C     -3.838169    4.300791    1.408465
  H     -4.050105    4.634372    0.397715
  C     -4.519505    4.887147    2.483052
  H     -5.246586    5.672740    2.296703
  C     -4.269089    4.458761    3.791637
  H     -4.798636    4.909153    4.626363
  C     -3.332735    3.439932    4.014001
  H     -3.131026    3.096303    5.024525
  C     -2.649954    2.856348    2.942098
  H     -1.924637    2.070080    3.146726
  C      2.843570    2.129955   -0.828091
  H      2.567600    1.076787   -0.737209
  C      4.122666    2.291110    0.003196
  C      5.244528    2.994863   -0.454930
  H      5.235006    3.440316   -1.444058
  C      6.386358    3.121501    0.348743
  H      7.247032    3.671008   -0.022186
  C      6.423693    2.540232    1.620323
  H      7.309656    2.635471    2.241095
  C      5.307144    1.831092    2.085983
  H      5.323143    1.373634    3.070972
  C      4.169928    1.710358    1.283574
  H      3.304398    1.172339    1.663053
  C      3.060450    2.377816   -2.325051
  C      2.763840    3.598901   -2.948437
  H      2.335756    4.410889   -2.370848
  C      3.004263    3.785075   -4.316837
  H      2.767178    4.739017   -4.779362
  C      3.542305    2.748865   -5.087232
  H      3.724717    2.891101   -6.148300
  C      3.837001    1.522446   -4.475358
  H      4.247166    0.705720   -5.062494
  C      3.598206    1.342657   -3.109959
  H      3.825539    0.384893   -2.650860
  H      1.082180    6.039548    1.071962
  H     -1.006581   -5.978305    1.184874
  C     -0.876117   -0.731031    4.784965
  C     -0.797507   -0.187165    6.216745
  H     -1.918290   -1.043971    4.586413
  H     -0.267423   -1.652285    4.727033
  H     -1.130566   -0.939646    6.943307
  H      0.231313    0.102506    6.457108
  H     -1.429421    0.701742    6.320773
  O     -0.445026    0.244998    3.866620
246
(IPr*Cl)CuH eclipsed dimer
  CU    -1.187313    0.172228   -0.004597
  H     -0.026153    0.215315    1.232649
  H      0.026218    0.216839   -1.232578
  CU     1.187334    0.172271    0.004792
  N     -4.076491    1.030221   -0.074138
  N     -3.842400   -1.084081   -0.433830
  N      4.076541    1.030256    0.073906
  N      3.842500   -1.084022    0.433734
  C     -3.107251    0.049933   -0.150350
  C     -5.352734    0.517896   -0.320484
  C     -5.206139   -0.808912   -0.540698
  C     -3.851246    2.406862    0.289284
  C     -4.172534    2.822139    1.598401
  C     -3.968531    4.162885    1.950236
  C     -3.476876    5.058567    1.005918
  C     -3.183077    4.654841   -0.292693
  C     -3.372854    3.320079   -0.672976
  C     -4.810132    1.874028    2.616996
  C     -6.340490    1.883104    2.521062
  C     -7.043014    0.692452    2.764860
  C     -8.439670    0.655715    2.724170
  C     -9.166373    1.818744    2.437689
  C     -8.477546    3.011198    2.188815
  C     -7.077421    3.040902    2.227697
  C     -4.301763    2.131403    4.041339
  C     -2.968528    1.809804    4.352825
  C     -2.452999    2.053232    5.628727
  C     -3.265783    2.613773    6.623173
  C     -4.595749    2.926112    6.326161
  C     -5.108710    2.687589    5.043934
  C     -3.126893    2.907350   -2.127363
  C     -4.411752    2.889244   -2.962337
  C     -5.593361    3.533367   -2.569943
  C     -6.720054    3.541924   -3.404303
  C     -6.681192    2.907824   -4.649850
  C     -5.504463    2.259444   -5.052315
  C     -4.386676    2.248440   -4.214099
  C     -2.038408    3.756540   -2.790097
  C     -2.345529    4.879165   -3.574334
  C     -1.326913    5.662694   -4.130347
  C      0.014349    5.329294   -3.912093
  C      0.326354    4.205216   -3.138444
  C     -0.690550    3.425283   -2.581418
  C     -3.253267   -2.363484   -0.742566
  C     -2.965540   -3.276933    0.292333
  C     -2.319552   -4.473723   -0.037586
  C     -1.997581   -4.746802   -1.365516
  C     -2.342825   -3.874813   -2.393573
  C     -3.002500   -2.676596   -2.093282
  C     -3.438963   -3.022077    1.726086
  C     -4.944687   -3.277034    1.894062
  C     -5.705586   -4.017602    0.978862
  C     -7.063309   -4.276672    1.213979
  C     -7.683172   -3.801523    2.373494
  C     -6.930778   -3.062990    3.298199
  C     -5.578995   -2.805366    3.056787
  C     -2.653638   -3.797402    2.787042
  C     -3.046122   -5.082747    3.197629
  C     -2.334482   -5.766366    4.188585
  C     -1.223933   -5.167804    4.795371
  C     -0.825904   -3.888452    4.393372
  C     -1.531187   -3.213375    3.390476
  C     -3.552803   -1.804433   -3.221751
  C     -2.586379   -1.637987   -4.399361
  C     -1.429602   -0.860212   -4.209923
  C     -0.545432   -0.630205   -5.265484
  C     -0.796800   -1.174147   -6.532596
  C     -1.939423   -1.956512   -6.726938
  C     -2.828790   -2.185304   -5.666938
  C     -4.952039   -2.270861   -3.648227
  C     -5.901247   -1.305329   -4.022204
  C     -7.179179   -1.675924   -4.451928
  C     -7.536079   -3.029147   -4.516765
  C     -6.600477   -4.000530   -4.143223
  C     -5.322620   -3.623241   -3.710661
  C      3.107310    0.049985    0.150305
  C      5.206254   -0.808847    0.540401
  C      5.352820    0.517950    0.320099
  C      3.253443   -2.363432    0.742604
  C      2.965790   -3.277012   -0.292196
  C      2.319870   -4.473807    0.037850
  C      1.997916   -4.746756    1.365809
  C      2.343126   -3.874651    2.393780
  C      3.002701   -2.676417    2.093359
  C      3.439227   -3.022283   -1.725968
  C      4.944941   -3.277326   -1.893920
  C      5.705814   -4.017825   -0.978645
  C      7.063535   -4.276951   -1.213728
  C      7.683416   -3.801926   -2.373280
  C      6.931045   -3.063468   -3.298067
  C      5.579267   -2.805798   -3.056694
  C      2.653875   -3.797633   -2.786873
  C      3.046247   -5.083065   -3.197299
  C      2.334595   -5.766711   -4.188226
  C      1.224150   -5.168091   -4.795148
  C      0.826240   -3.888650   -4.393318
  C      1.531536   -3.213545   -3.390449
  C      3.552928   -1.804062    3.221711
  C      2.586626   -1.637771    4.399437
  C      1.429734   -0.860130    4.210170
  C      0.545643   -0.630306    5.265837
  C      0.797205   -1.174303    6.532885
  C      1.939949   -1.956541    6.727059
  C      2.829232   -2.185152    5.666954
  C      4.952314   -2.270161    3.648060
  C      5.323202   -3.622457    3.710429
  C      6.601181   -3.999467    4.142884
  C      7.536586   -3.027880    4.516382
  C      7.179371   -1.674734    4.451609
  C      5.901326   -1.304419    4.021990
  C      3.851193    2.406922   -0.289329
  C      3.373001    3.320034    0.673114
  C      3.183183    4.654851    0.293014
  C      3.476734    5.058712   -1.005604
  C      3.968165    4.163110   -1.950127
  C      4.172207    2.822334   -1.598474
  C      3.127312    2.907221    2.127518
  C      2.038372    3.755869    2.790185
  C      0.690695    3.424085    2.581174
  C     -0.326645    4.203532    3.138066
  C     -0.015270    5.327638    3.911932
  C      1.325807    5.661548    4.130534
  C      2.344867    4.878509    3.574637
  C      4.412229    2.889756    2.962424
  C      5.593649    3.534065    2.569779
  C      6.720426    3.543056    3.404029
  C      6.681841    2.909203    4.649706
  C      5.505299    2.260641    5.052430
  C      4.387428    2.249217    4.214335
  C      4.809522    1.874270   -2.617290
  C      6.339897    1.883154   -2.521610
  C      7.077018    3.040839   -2.228299
  C      8.477150    3.010965   -2.189662
  C      9.165788    1.818446   -2.438722
  C      8.438896    0.655516   -2.725134
  C      7.042241    0.692426   -2.765591
  C      4.300933    2.131855   -4.041514
  C      5.107767    2.688054   -5.044198
  C      4.594609    2.926762   -6.326307
  C      3.264557    2.614587   -6.623120
  C      2.451883    2.054053   -5.628584
  C      2.967606    1.810452   -4.352790
  H      4.619561   -4.393145    3.415797
  H      6.865040   -5.052474    4.184744
  H      8.528821   -3.319644    4.847872
  H      7.895906   -0.907122    4.729852
  H      5.642777   -0.251721    3.973333
  H      3.721330   -2.777598    5.838462
  H      2.145446   -2.385699    7.703741
  H      0.107339   -0.997778    7.352849
  H     -0.348006   -0.038061    5.096768
  H      1.209530   -0.443129    3.229418
  H      3.685484   -0.800537    2.814012
  H      2.098643   -4.119832    3.420113
  H      2.064531   -5.185517   -0.736773
  H      3.270871   -1.960688   -1.930140
  H      3.924239   -5.545749   -2.757644
  H      2.653250   -6.759521   -4.493211
  H      0.678373   -5.691621   -5.574544
  H     -0.021751   -3.407122   -4.867780
  H      1.207319   -2.223304   -3.081232
  H      5.243353   -4.405499   -0.077344
  H      7.632861   -4.853654   -0.490350
  H      8.733542   -4.007658   -2.558378
  H      4.999408   -2.255500   -3.793656
  H      7.396148   -2.696336   -4.208808
  H      5.934303   -1.570221    0.762709
  H      6.233914    1.136605    0.311633
  H     -6.233833    1.136547   -0.312203
  H     -5.934152   -1.570292   -0.763104
  H      6.494008   -0.220833   -2.972177
  H      8.956604   -0.282277   -2.904612
  H     10.250930    1.793778   -2.403414
  H      9.027825    3.919152   -1.961538
  H      6.563879    3.973788   -2.021598
  H      4.489928    0.861959   -2.357065
  H      2.326065    1.381306   -3.586038
  H      1.413178    1.824696   -5.846660
  H      2.863866    2.805584   -7.614154
  H      5.235265    3.358200   -7.090242
  H      6.142350    2.932616   -4.831121
  H      4.181999    4.497926   -2.958357
  H      2.800213    5.371137    1.008531
  H      2.744265    1.883264    2.105484
  H      3.381226    5.140976    3.761647
  H      1.580241    6.528631    4.733711
  H     -0.808206    5.932858    4.340772
  H     -1.363095    3.932057    2.972204
  H      0.436468    2.548474    1.988249
  H      3.476871    1.755226    4.544243
  H      5.459912    1.763846    6.017276
  H      7.551500    2.922594    5.300153
  H      5.640410    4.044023    1.613514
  H      7.624649    4.050958    3.080628
  H     -3.382034    5.141232   -3.761097
  H     -1.581834    6.529755   -4.733350
  H      0.806944    5.934886   -4.341038
  H      1.362948    3.934123   -2.972861
  H     -0.435856    2.549715   -1.988628
  H     -2.743316    1.883593   -2.105270
  H     -5.640324    4.043518   -1.613788
  H     -7.624428    4.049687   -3.081103
  H     -7.550784    2.920892   -5.300392
  H     -5.458859    1.762467   -6.017057
  H     -3.475971    1.754590   -4.543812
  H     -2.799960    5.371198   -1.008056
  H     -4.182577    4.497600    2.958454
  H     -4.490624    0.861701    2.356718
  H     -6.564130    3.973803    2.021156
  H     -9.028077    3.919462    1.960647
  H    -10.251511    1.794211    2.402193
  H     -8.957515   -0.282027    2.903527
  H     -6.494933   -0.220886    2.971497
  H     -6.143231    2.932285    4.830710
  H     -5.236501    3.357533    7.090024
  H     -2.865242    2.804631    7.614293
  H     -1.414352    1.823765    5.846965
  H     -2.326929    1.380602    3.586153
  H     -1.206867   -2.223217    3.081101
  H      0.022175   -3.406974    4.867729
  H     -0.678168   -5.691308    5.574793
  H     -2.653226   -6.759109    4.493695
  H     -3.924179   -5.545394    2.758068
  H     -3.270547   -1.960477    1.930189
  H     -4.999133   -2.254980    3.793681
  H     -7.395864   -2.695745    4.208904
  H     -8.733299   -4.007221    2.558624
  H     -7.632653   -4.853434    0.490662
  H     -5.243134   -4.405387    0.077604
  H     -3.685634   -0.800905   -2.814144
  H     -4.618834   -4.393779   -3.415985
  H     -6.864095   -5.053596   -4.185129
  H     -8.528223   -3.321127   -4.848338
  H     -7.895870   -0.908470   -4.730208
  H     -5.642937   -0.252574   -3.973503
  H     -3.720790   -2.777861   -5.838574
  H     -2.144772   -2.385628   -7.703670
  H     -0.106876   -0.997474   -7.352480
  H      0.348116   -0.037841   -5.096290
  H     -1.209560   -0.443212   -3.229133
  H     -2.064167   -5.185332    0.737116
  H     -2.098294   -4.120068   -3.419877
  CL    -3.240514    6.740888    1.460208
  CL    -1.185490   -6.255834   -1.755650
  CL     3.240342    6.741091   -1.459658
  CL     1.185856   -6.255770    1.756096
246
(IPr*Cl)CuH staggered dimer
  CU     1.169677    0.002840    0.014404
  CU    -1.208149    0.003170    0.000516
  C     -3.142806   -0.014272   -0.006117
  C     -3.556224   -1.562727   -1.915078
  C     -2.746796   -3.679643   -2.742145
  H     -2.454894   -4.709586   -2.578077
  N     -4.023405    0.681080    0.799796
  C     -3.143345    1.710992    4.269019
  H     -3.085935    1.285120    5.264180
  C      3.125337    0.030574    0.012481
  C      5.307535    0.628159   -0.409875
  H      6.103932    1.205855   -0.848301
  C      5.339980   -0.443193    0.418598
  H      6.171434   -0.979082    0.845188
  C      3.682633   -3.213614    0.920939
  C      3.525994    1.992628   -1.486551
  N     -3.992653   -0.733014   -0.823745
  C     -3.524889   -1.012544   -3.211541
  C     -3.050128   -1.805136   -4.263860
  H     -2.990416   -1.396776   -5.266173
  C     -2.657219   -3.117632   -4.013382
  C     -3.205974   -2.903961   -1.670606
  C     -3.407876   -3.534822   -0.292108
  H     -3.231884   -2.742792    0.440372
  C     -2.387733   -4.629789    0.022755
  C     -1.133957   -4.266387    0.537854
  H     -0.895828   -3.216432    0.694364
  C     -0.185891   -5.242858    0.851862
  H      0.775969   -4.944160    1.251969
  C     -0.472607   -6.597851    0.652333
  H      0.264633   -7.355520    0.900546
  C     -1.716276   -6.968784    0.129356
  H     -1.950187   -8.017921   -0.029036
  C     -2.667736   -5.989786   -0.181281
  H     -3.638516   -6.290633   -0.562539
  C     -4.848011   -4.019235   -0.075565
  C     -5.241966   -4.383685    1.224806
  H     -4.524843   -4.312188    2.038760
  C     -6.528382   -4.863773    1.482133
  H     -6.806394   -5.144294    2.494277
  C     -7.455991   -4.988863    0.437532
  H     -8.456098   -5.364319    0.633013
  C     -7.076108   -4.630109   -0.858865
  H     -7.783235   -4.724435   -1.678074
  C     -5.782798   -4.150225   -1.111567
  H     -5.508322   -3.885884   -2.126930
  C     -4.096970    0.376536   -3.491927
  H     -4.042421    0.932598   -2.554705
  C     -5.586629    0.307423   -3.853213
  C     -6.145028   -0.732105   -4.612678
  H     -5.524573   -1.557975   -4.943222
  C     -7.505426   -0.728137   -4.947813
  H     -7.915574   -1.542386   -5.538562
  C     -8.335445    0.314644   -4.521820
  H     -9.390975    0.315423   -4.777447
  C     -7.790295    1.352900   -3.755020
  H     -8.423087    2.163057   -3.404047
  C     -6.431711    1.345152   -3.426979
  H     -6.028325    2.150458   -2.821663
  C     -3.272742    1.187564   -4.496745
  C     -2.078181    1.783938   -4.055849
  H     -1.734574    1.617419   -3.037076
  C     -1.314460    2.573467   -4.918750
  H     -0.398660    3.032956   -4.559527
  C     -1.726366    2.772400   -6.242905
  H     -1.133071    3.386528   -6.913839
  C     -2.906074    2.171071   -6.693917
  H     -3.234550    2.320079   -7.718781
  C     -3.677159    1.387888   -5.824256
  H     -4.605712    0.953096   -6.178981
  C     -5.335388   -0.491776   -0.529197
  H     -6.139121   -0.967969   -1.065038
  C     -5.354824    0.401439    0.487516
  H     -6.178901    0.854678    1.012061
  C     -3.623537    1.502841    1.911229
  C     -3.304879    2.857316    1.696614
  C     -3.523934    3.510055    0.330506
  H     -3.284755    2.751072   -0.419094
  C     -4.988966    3.908589    0.102410
  C     -5.389978    4.263178   -1.198222
  H     -4.661827    4.239855   -2.005225
  C     -6.698284    4.674661   -1.463899
  H     -6.981842    4.949753   -2.476016
  C     -7.640675    4.739785   -0.427169
  H     -8.658017    5.061730   -0.628936
  C     -7.253483    4.391146    0.869920
  H     -7.972106    4.439810    1.683082
  C     -5.938370    3.980094    1.130964
  H     -5.658961    3.722129    2.146718
  C     -2.582168    4.683247    0.059333
  C     -1.325980    4.437706   -0.514816
  H     -1.027127    3.417643   -0.746460
  C     -0.454030    5.493848   -0.793102
  H      0.507837    5.286582   -1.246503
  C     -0.819037    6.810961   -0.494951
  H     -0.139892    7.629657   -0.713051
  C     -2.066225    7.064421    0.087380
  H     -2.361673    8.083506    0.321050
  C     -2.942388    6.007160    0.357878
  H     -3.919094    6.218184    0.782215
  C     -2.866496    3.619746    2.785944
  H     -2.599722    4.659909    2.646152
  C     -2.770224    3.034151    4.046264
  C     -3.595440    0.929898    3.197901
  C     -4.150212   -0.471996    3.448755
  H     -4.078987   -1.011124    2.502921
  C     -3.326386   -1.289964    4.448210
  C     -2.119820   -1.863631    4.010434
  H     -1.766593   -1.674694    2.999076
  C     -1.354659   -2.657285    4.868164
  H     -0.427215   -3.095259    4.511597
  C     -1.778457   -2.884284    6.184001
  H     -1.184211   -3.501546    6.851212
  C     -2.970929   -2.306127    6.632175
  H     -3.308592   -2.477045    7.650623
  C     -3.742439   -1.517814    5.767645
  H     -4.680165   -1.100665    6.119480
  C     -5.644495   -0.428934    3.795937
  C     -6.227010    0.595941    4.557052
  H     -5.623201    1.429124    4.899780
  C     -7.590359    0.567455    4.879146
  H     -8.019275    1.370647    5.471713
  C     -8.399026   -0.485780    4.438310
  H     -9.456721   -0.505791    4.684028
  C     -7.829496   -1.509916    3.670059
  H     -8.445268   -2.328595    3.308714
  C     -6.468301   -1.477695    3.354909
  H     -6.045866   -2.273072    2.749492
  N      3.964379    0.904816   -0.647805
  N      4.014840   -0.795753    0.666939
  C      3.661512   -1.926430    1.489066
  C      3.343429   -4.307514    1.729878
  H      3.343532   -5.309005    1.317206
  C      3.011556   -4.102945    3.065147
  C      3.038553   -2.832629    3.637499
  H      2.798670   -2.701148    4.685600
  C      3.379392   -1.724525    2.856294
  C      3.538048   -0.352371    3.512107
  H      3.279465    0.389425    2.752126
  C      4.987487   -0.069989    3.929722
  C      7.604622    0.556288    4.805171
  H      8.607970    0.795169    5.144938
  C      5.967470   -1.066155    4.037997
  H      5.721055   -2.095261    3.800611
  C      7.265312   -0.757653    4.470332
  H      8.007265   -1.547073    4.550694
  C      6.631260    1.560968    4.705390
  H      6.876467    2.585097    4.972767
  C      5.340789    1.247597    4.271807
  H      4.587241    2.029890    4.225162
  C      2.564270   -0.124075    4.671642
  C      2.948252   -0.285216    6.011815
  H      3.965793   -0.575126    6.252943
  C      2.036453   -0.051469    7.048735
  H      2.350423   -0.177454    8.081186
  C      0.729560    0.353655    6.756942
  H      0.022171    0.541599    7.559048
  C      0.338935    0.507320    5.421817
  H     -0.674146    0.809314    5.183249
  C      1.246177    0.266042    4.387398
  H      0.922414    0.360133    3.353410
  C      4.143885   -3.462571   -0.516597
  H      4.181834   -2.486606   -1.006109
  C      5.576799   -4.019051   -0.587682
  C      6.414455   -4.117468    0.532886
  H      6.040961   -3.849375    1.514587
  C      7.733629   -4.577318    0.414103
  H      8.358748   -4.649447    1.299532
  C      8.243238   -4.947530   -0.833136
  H      9.263221   -5.308362   -0.926375
  C      7.417504   -4.853033   -1.962151
  H      7.795530   -5.144883   -2.938041
  C      6.104414   -4.393413   -1.837528
  H      5.474354   -4.345623   -2.720466
  C      3.132247   -4.285738   -1.318243
  C      3.212512   -5.683184   -1.425707
  H      4.024738   -6.218536   -0.943248
  C      2.276756   -6.395239   -2.184496
  H      2.355069   -7.476211   -2.259990
  C      1.249507   -5.719452   -2.853664
  H      0.528988   -6.270426   -3.450342
  C      1.157879   -4.327624   -2.747066
  H      0.369009   -3.792801   -3.265610
  C      2.088666   -3.621156   -1.980226
  H      1.997542   -2.540988   -1.896448
  C      3.463972    3.288041   -0.944151
  C      2.994037    4.329848   -1.755486
  H      2.909420    5.332522   -1.353171
  C      2.638989    4.068136   -3.075893
  C      2.769793    2.796665   -3.631348
  H      2.518656    2.624111   -4.670938
  C      3.230500    1.739630   -2.840308
  C      3.518503    0.372484   -3.461730
  H      3.258076   -0.372786   -2.706405
  C      5.015057    0.204666   -3.741098
  C      5.596765   -1.066574   -3.621520
  H      4.980156   -1.908536   -3.320196
  C      6.954604   -1.268309   -3.884544
  H      7.385422   -2.257132   -3.761882
  C      7.759003   -0.194261   -4.286387
  H      8.815169   -0.345390   -4.488613
  C      7.189473    1.077383   -4.416381
  H      7.803305    1.918820   -4.725149
  C      5.830071    1.273967   -4.142865
  H      5.408968    2.269517   -4.238516
  C      2.648125    0.055023   -4.679993
  C      3.152371    0.050647   -5.988084
  H      4.196793    0.281536   -6.166814
  C      2.322461   -0.266542   -7.071817
  H      2.729673   -0.268434   -8.079057
  C      0.978305   -0.587458   -6.858722
  H      0.334676   -0.837203   -7.696920
  C      0.467727   -0.580709   -5.554599
  H     -0.575426   -0.817482   -5.377924
  C      1.294256   -0.261743   -4.475260
  H      0.882452   -0.239993   -3.468376
  C      4.003309    3.586087    0.454684
  H      3.967364    2.648698    1.012472
  C      3.137229    4.568121    1.248319
  C      3.463675    5.924183    1.391472
  H      4.366063    6.314638    0.932524
  C      2.650625    6.776946    2.149695
  H      2.919393    7.824395    2.254585
  C      1.505284    6.282399    2.782667
  H      0.879124    6.941815    3.376036
  C      1.171944    4.928941    2.645304
  H      0.287112    4.534023    3.135195
  C      1.980208    4.083285    1.881868
  H      1.707062    3.036091    1.775043
  C      5.483548    3.990442    0.410476
  C      6.040263    4.761441   -0.621520
  H      5.428597    5.068014   -1.462840
  C      7.389883    5.135840   -0.592031
  H      7.798825    5.734117   -1.401307
  C      8.211654    4.737563    0.468019
  H      9.259203    5.023406    0.487824
  C      7.669271    3.957652    1.497649
  H      8.296483    3.626323    2.320321
  C      6.320896    3.591090    1.464824
  H      5.919919    2.976439    2.263875
  H     -0.046387   -0.591524    1.099996
  H     -0.041772    0.599553   -1.088482
  CL     2.583438   -5.486240    4.065325
  CL     2.052505    5.387512   -4.084123
  CL    -2.198684    4.004296    5.400192
  CL    -2.067624   -4.105251   -5.347525
123
(IPr*Cl)CuH monomer
  CU    -0.000171    0.000170   -2.325270
  C      0.000071    0.000047   -0.399920
  C     -0.534923    0.418052    1.780830
  H     -1.093135    0.848009    2.595740
  C      0.535274   -0.417782    1.780810
  H      1.093568   -0.847673    2.595697
  C      3.270564   -0.859178    0.114127
  C     -1.988147    1.429398   -0.003243
  N     -0.851957    0.659518    0.445240
  N      0.852163   -0.659354    0.445199
  C      1.988235   -1.429358   -0.003345
  C      4.374621   -1.590326   -0.343786
  H      5.367208   -1.157425   -0.302069
  C      4.186627   -2.856556   -0.888246
  C      2.917050   -3.418134   -1.002896
  H      2.796029   -4.395113   -1.453880
  C      1.792706   -2.707014   -0.567719
  C      0.401294   -3.333125   -0.698734
  H     -0.288936   -2.511427   -0.906248
  C     -0.083818   -3.992693    0.593908
  C     -1.076452   -5.295643    2.897727
  H     -1.456569   -5.801522    3.780392
  C      0.783644   -4.401634    1.616452
  H      1.850226   -4.225887    1.523350
  C      0.292860   -5.047204    2.760181
  H      0.982419   -5.359136    3.539494
  C     -1.953353   -4.889747    1.881109
  H     -3.018885   -5.080335    1.972169
  C     -1.459622   -4.242426    0.745349
  H     -2.148296   -3.947272   -0.042504
  C      0.301482   -4.267168   -1.910716
  C      0.370498   -5.662648   -1.788772
  H      0.467556   -6.115471   -0.807305
  C      0.304689   -6.483405   -2.922456
  H      0.359827   -7.562589   -2.810528
  C      0.163466   -5.917175   -4.194354
  H      0.108783   -6.552474   -5.073597
  C      0.089140   -4.523488   -4.323185
  H     -0.023454   -4.071955   -5.304627
  C      0.159039   -3.706009   -3.191663
  H      0.107487   -2.625172   -3.309736
  C      3.488926    0.517664    0.743225
  H      2.545420    1.061714    0.658228
  C      3.793669    0.439303    2.243436
  C      4.475630   -0.636993    2.830539
  H      4.788937   -1.478130    2.221917
  C      4.754104   -0.648554    4.204101
  H      5.284091   -1.491766    4.637770
  C      4.350261    0.416663    5.015954
  H      4.562507    0.406335    6.080921
  C      3.663256    1.494408    4.440383
  H      3.336299    2.324886    5.059530
  C      3.390034    1.502699    3.069528
  H      2.851235    2.341482    2.638766
  C      4.512675    1.342689   -0.046193
  C      5.790206    1.641783    0.445414
  H      6.084402    1.295854    1.430574
  C      6.691786    2.394316   -0.320550
  H      7.678864    2.616559    0.074912
  C      6.324769    2.862065   -1.586359
  H      7.022484    3.447171   -2.178045
  C      5.047114    2.569927   -2.085101
  H      4.749639    2.927728   -3.066505
  C      4.152509    1.817020   -1.320756
  H      3.170463    1.583311   -1.725676
  C     -3.270422    0.859120    0.114337
  C     -4.374559    1.590189   -0.343502
  H     -5.367116    1.157224   -0.301756
  C     -4.186700    2.856446   -0.887979
  C     -2.917185    3.418106   -1.002733
  H     -2.796244    4.395085   -1.453745
  C     -1.792754    2.707071   -0.567633
  C     -0.401393    3.333295   -0.698724
  H      0.288862    2.511666   -0.906445
  C      0.083824    3.992722    0.593932
  C      1.459630    4.242487    0.745281
  H      2.148249    3.947443   -0.042660
  C      1.953440    4.889708    1.881064
  H      3.018974    5.080320    1.972051
  C      1.076617    5.295474    2.897800
  H      1.456798    5.801282    3.780478
  C     -0.292702    5.047013    2.760345
  H     -0.982200    5.358852    3.539750
  C     -0.783562    4.401545    1.616595
  H     -1.850146    4.225775    1.523560
  C     -0.301784    4.267506   -1.910606
  C     -0.370603    5.662968   -1.788419
  H     -0.467355    6.115645   -0.806854
  C     -0.304982    6.483903   -2.921992
  H     -0.359958    7.563076   -2.809877
  C     -0.164156    5.917855   -4.194011
  H     -0.109629    6.553281   -5.073171
  C     -0.090030    4.524175   -4.323078
  H      0.022253    4.072789   -5.304624
  C     -0.159729    3.706520   -3.191677
  H     -0.108337    2.625694   -3.309930
  C     -3.488672   -0.517754    0.743399
  H     -2.545097   -1.061698    0.658504
  C     -4.512232   -1.342867   -0.046182
  C     -5.789754   -1.642201    0.445294
  H     -6.084098   -1.296382    1.430447
  C     -6.691145   -2.394833   -0.320802
  H     -7.678221   -2.617262    0.074562
  C     -6.323940   -2.862439   -1.586606
  H     -7.021504   -3.447624   -2.178392
  C     -5.046287   -2.570055   -2.085216
  H     -4.748667   -2.927743   -3.066617
  C     -4.151874   -1.817052   -1.320748
  H     -3.169832   -1.583156   -1.725567
  C     -3.793614   -0.439473    2.243568
  C     -4.475717    0.636763    2.830622
  H     -4.788971    1.477912    2.221991
  C     -4.754376    0.648249    4.204145
  H     -5.284462    1.491415    4.637785
  C     -4.350590   -0.416987    5.016006
  H     -4.562988   -0.406717    6.080943
  C     -3.663450   -1.494668    4.440483
  H     -3.336537   -2.325159    5.059637
  C     -3.390034   -1.502881    3.069664
  H     -2.851135   -2.341620    2.638943
  H     -0.000485    0.000119   -3.837498
  CL    -5.582357    3.766148   -1.449697
  CL     5.582140   -3.766388   -1.450111
132
(IPr*Cl)CuH propene complex
  N     -0.926376   -0.429853    0.556774
  N      1.096865    0.315639    0.492747
  C      0.050797   -0.032472   -0.325838
  C     -0.493459   -0.345964    1.881107
  C      0.776434    0.124821    1.841671
  H     -1.115583   -0.626077    2.714476
  H      1.480634    0.316548    2.634132
  CU     0.077686   -0.379497   -2.252920
  C     -0.460630   -0.063095   -4.196718
  H      0.466772    0.241474   -4.681372
  H      0.974556   -1.631137   -2.470578
  C     -1.115360    0.874562   -3.395697
  H     -0.723950    1.880239   -3.279661
  H     -2.156122    0.718744   -3.123092
  C     -1.160438   -1.246551   -4.834841
  H     -0.482173   -2.095766   -4.950189
  H     -2.018868   -1.575016   -4.241478
  H     -1.532317   -0.970599   -5.831499
  C     -2.223609   -0.900553    0.132242
  C     -3.269643    0.027584   -0.059402
  C     -2.411082   -2.278436   -0.091609
  C     -4.495334   -0.440473   -0.546956
  C     -3.644528   -2.716480   -0.592481
  C     -4.660898   -1.795991   -0.824940
  H     -5.310102    0.250355   -0.721307
  H     -3.798615   -3.767010   -0.807722
  C      2.343000    0.909884    0.066626
  C      2.419676    2.312695   -0.058147
  C      3.477191    0.093309   -0.142682
  C      3.657059    2.896570   -0.366172
  C      4.690887    0.706733   -0.472161
  C      4.770692    2.092557   -0.572551
  H      3.747816    3.973047   -0.440880
  H      5.569312    0.100728   -0.654231
  C     -3.101371    1.504675    0.317366
  H     -2.110097    1.804963   -0.033699
  C     -1.339518   -3.300874    0.295151
  H     -0.371073   -2.817161    0.151677
  C      3.432430   -1.430355    0.010329
  H      2.427535   -1.742900   -0.289001
  C      1.214674    3.234769    0.141801
  H      0.388654    2.613468    0.494667
  C      3.649640   -1.892634    1.454951
  C      3.367043   -3.231376    1.780520
  C      4.161470   -1.061590    2.461515
  C      3.583430   -3.723578    3.069978
  H      3.000097   -3.900102    1.005995
  C      4.378784   -1.549107    3.758536
  H      4.407414   -0.028740    2.238306
  C      4.090148   -2.880982    4.070123
  H      3.365787   -4.764365    3.293406
  H      4.780546   -0.887553    4.520862
  H      4.263642   -3.260671    5.072637
  C      4.399779   -2.125891   -0.958728
  C      4.005901   -2.322848   -2.292640
  C      5.679006   -2.546876   -0.562837
  C      4.874427   -2.925531   -3.208450
  H      3.011250   -2.010910   -2.604132
  C      6.551397   -3.145714   -1.480619
  H      5.996706   -2.418497    0.467107
  C      6.152710   -3.337350   -2.808601
  H      4.551732   -3.077769   -4.234777
  H      7.537988   -3.465622   -1.157185
  H      6.826094   -3.806389   -3.520192
  C      1.502693    4.244053    1.262154
  C      2.011288    5.526579    1.003904
  C      1.291317    3.867262    2.598149
  C      2.315005    6.402692    2.052626
  H      2.153434    5.854843   -0.020952
  C      1.590832    4.739600    3.649852
  H      0.880846    2.885925    2.819578
  C      2.109482    6.012578    3.381413
  H      2.707739    7.391003    1.831281
  H      1.417704    4.428553    4.676252
  H      2.342569    6.693206    4.194860
  C      0.729437    3.906036   -1.152044
  C     -0.396039    4.747609   -1.086186
  C      1.330084    3.706407   -2.402952
  C     -0.898558    5.378442   -2.226555
  H     -0.879326    4.924587   -0.129655
  C      0.834295    4.342406   -3.550040
  H      2.187731    3.051282   -2.498197
  C     -0.279460    5.182644   -3.468878
  H     -1.772032    6.018763   -2.146377
  H      1.319020    4.173045   -4.507196
  H     -0.663726    5.673582   -4.358014
  C     -1.438956   -3.652569    1.783650
  C     -2.668270   -3.799444    2.446055
  C     -0.260847   -3.859592    2.517532
  C     -2.717849   -4.156225    3.799367
  H     -3.596733   -3.629572    1.910707
  C     -0.303700   -4.210636    3.870311
  H      0.701909   -3.732204    2.033733
  C     -1.535385   -4.364525    4.518916
  H     -3.680028   -4.268001    4.291296
  H      0.623910   -4.351725    4.417367
  H     -1.573393   -4.636054    5.569787
  C     -1.334552   -4.532663   -0.617453
  C     -0.728200   -4.427324   -1.881639
  C     -1.915063   -5.754127   -0.246202
  C     -0.710613   -5.518988   -2.754208
  H     -0.258661   -3.491114   -2.177573
  C     -1.900879   -6.847746   -1.122377
  H     -2.368424   -5.863043    0.733267
  C     -1.300082   -6.734623   -2.380732
  H     -0.231817   -5.423210   -3.724773
  H     -2.353389   -7.787465   -0.818438
  H     -1.284350   -7.583208   -3.058545
  C     -4.103687    2.425673   -0.385797
  C     -5.332380    2.773430    0.197660
  C     -3.802275    2.929600   -1.661037
  C     -6.243460    3.590408   -0.482127
  H     -5.577881    2.414575    1.191754
  C     -4.708736    3.748126   -2.342608
  H     -2.851110    2.688764   -2.123293
  C     -5.937358    4.079413   -1.757659
  H     -7.189457    3.847731   -0.014339
  H     -4.454727    4.127669   -3.328118
  H     -6.642923    4.714642   -2.284993
  C     -3.116343    1.712701    1.835477
  C     -3.833158    0.876737    2.704286
  C     -2.425469    2.805747    2.382461
  C     -3.857351    1.125187    4.083007
  H     -4.372727    0.021731    2.309725
  C     -2.443235    3.058070    3.756912
  H     -1.871169    3.471738    1.727140
  C     -3.162193    2.216124    4.616401
  H     -4.417495    0.464797    4.738844
  H     -1.896295    3.907718    4.155427
  H     -3.178806    2.407534    5.685164
  CL     6.313258    2.841539   -0.965527
  CL    -6.202116   -2.357978   -1.460875
132
(IPr*Cl)CuH + propene TS
  N      1.037542    0.251769    0.554079
  N     -1.064925   -0.253458    0.553796
  C     -0.017010    0.014327   -0.297704
  C      0.650967    0.130437    1.891616
  C     -0.667390   -0.184086    1.891348
  H      1.338922    0.281170    2.706649
  H     -1.348376   -0.365676    2.706000
  CU    -0.080271    0.090481   -2.180196
  C     -0.236498    0.309407   -4.229877
  H     -1.215764    0.671149   -4.541197
  H     -0.180880    1.418741   -3.059448
  C     -0.188887   -1.088450   -3.850381
  H     -1.110021   -1.662496   -3.901806
  H      0.715698   -1.639033   -4.094056
  C      0.907791    0.892340   -5.050976
  H      0.869475    1.985164   -5.094225
  H      1.878085    0.604945   -4.635203
  H      0.854288    0.496194   -6.072738
  C      2.341781    0.673537    0.107701
  C      3.301306   -0.289388   -0.262991
  C      2.620207    2.054166    0.042286
  C      4.544552    0.152899   -0.733691
  C      3.865558    2.467676   -0.445996
  C      4.805997    1.516703   -0.831745
  H      5.294337   -0.565224   -1.041013
  H      4.087540    3.524044   -0.540253
  C     -2.365054   -0.679268    0.098381
  C     -2.628888   -2.061643    0.018584
  C     -3.328855    0.277782   -0.278386
  C     -3.866893   -2.484022   -0.481411
  C     -4.564762   -0.173935   -0.758604
  C     -4.814241   -1.539592   -0.864611
  H     -4.075342   -3.541721   -0.591498
  H     -5.318405    0.538576   -1.069185
  C      3.039407   -1.790175   -0.111022
  H      1.967056   -1.936931   -0.266834
  C      1.626263    3.094645    0.560331
  H      0.628664    2.666718    0.439797
  C     -3.076629    1.781221   -0.129928
  H     -2.008753    1.936974   -0.306545
  C     -1.622130   -3.099021    0.516485
  H     -0.633524   -2.641142    0.442927
  C     -3.369704    2.296421    1.283945
  C     -2.937911    3.589903    1.629269
  C     -4.072728    1.554342    2.242988
  C     -3.199893    4.125786    2.892779
  H     -2.409896    4.190362    0.892632
  C     -4.337754    2.086798    3.513009
  H     -4.426454    0.557169    2.004405
  C     -3.903111    3.373307    3.844782
  H     -2.859994    5.129109    3.133979
  H     -4.886464    1.494563    4.239759
  H     -4.111613    3.787267    4.826884
  C     -3.804407    2.596782   -1.204292
  C     -3.218163    2.732976   -2.473002
  C     -5.053801    3.192076   -0.972550
  C     -3.866432    3.444649   -3.486930
  H     -2.244937    2.286117   -2.661799
  C     -5.708167    3.900758   -1.988041
  H     -5.516143    3.113048    0.006360
  C     -5.117294    4.029737   -3.250384
  H     -3.396245    3.546152   -4.461121
  H     -6.675361    4.354722   -1.791647
  H     -5.621474    4.583132   -4.037161
  C     -1.829571   -3.428082    1.998597
  C     -3.099641   -3.505381    2.590777
  C     -0.706008   -3.690541    2.799298
  C     -3.243518   -3.845403    3.942128
  H     -3.986445   -3.294850    2.002661
  C     -0.843258   -4.027839    4.149024
  H      0.288244   -3.620691    2.369515
  C     -2.116240   -4.109221    4.728423
  H     -4.236295   -3.901149    4.379610
  H      0.042735   -4.217731    4.748088
  H     -2.227340   -4.368753    5.777113
  C     -1.576652   -4.338898   -0.384931
  C     -2.065016   -5.589679    0.015477
  C     -1.018333   -4.209304   -1.669480
  C     -2.003700   -6.690549   -0.850698
  H     -2.487085   -5.713878    1.006922
  C     -0.953532   -5.305837   -2.532397
  H     -0.643281   -3.242626   -1.997757
  C     -1.448187   -6.553708   -2.126751
  H     -2.386588   -7.653674   -0.525203
  H     -0.517125   -5.188968   -3.520283
  H     -1.397537   -7.407112   -2.796609
  C      1.807041    3.346418    2.061115
  C      3.065481    3.358214    2.682438
  C      0.673853    3.603586    2.849403
  C      3.188904    3.629202    4.051294
  H      3.958760    3.150775    2.102750
  C      0.790577    3.872054    4.216381
  H     -0.312085    3.583287    2.396105
  C      2.052134    3.888168    4.825562
  H      4.172858    3.635463    4.511650
  H     -0.102884    4.058997    4.805167
  H      2.147063    4.094126    5.887640
  C      1.636689    4.379802   -0.276179
  C      1.079757    4.342971   -1.567255
  C      2.176862    5.586095    0.190199
  C      1.066840    5.485341   -2.371282
  H      0.661172    3.412569   -1.945904
  C      2.168135    6.732330   -0.616962
  H      2.598145    5.640134    1.188208
  C      1.613473    6.687475   -1.899943
  H      0.628616    5.440614   -3.364383
  H      2.590708    7.659400   -0.239965
  H      1.602774    7.576393   -2.523852
  C      3.738686   -2.608160   -1.201190
  C      4.982393   -3.224372   -0.997394
  C      3.127989   -2.721950   -2.459766
  C      5.606978   -3.932014   -2.032427
  H      5.463320   -3.163119   -0.026175
  C      3.746465   -3.430363   -3.494112
  H      2.162486   -2.252595   -2.626019
  C      4.991978   -4.037404   -3.285464
  H      6.570246   -4.403166   -1.858499
  H      3.257852   -3.511764   -4.460999
  H      5.473829   -4.589479   -4.087015
  C      3.353171   -2.309511    1.297155
  C      4.062962   -1.567879    2.251489
  C      2.928217   -3.605157    1.643218
  C      4.341329   -2.103010    3.517611
  H      4.411372   -0.568947    2.012709
  C      3.202952   -4.143292    2.902995
  H      2.395425   -4.205384    0.909923
  C      3.913056   -3.391330    3.850301
  H      4.895027   -1.511035    4.240758
  H      2.867943   -5.148144    3.144723
  H      4.131371   -3.807010    4.829524
  CL    -6.366153   -2.083182   -1.489572
  CL     6.366441    2.050354   -1.443918
132
(IPr*Cl)CuH + propene product
  CU     0.010674    0.039668   -2.104295
  C      0.035770    0.017430   -0.182859
  C      0.645912   -0.418938    1.976665
  H      1.232098   -0.855901    2.767985
  C     -0.422510    0.417854    2.020300
  H     -0.951089    0.842546    2.857448
  C     -3.215506    0.836322    0.441093
  C      2.027191   -1.425545    0.133252
  N      0.914378   -0.651083    0.628952
  N     -0.785944    0.670552    0.698377
  C     -1.946731    1.431467    0.300853
  C     -4.344354    1.555397    0.026664
  H     -5.327366    1.102945    0.084362
  C     -4.194127    2.837172   -0.492560
  C     -2.938924    3.427106   -0.621766
  H     -2.848360    4.418205   -1.048316
  C     -1.790657    2.727265   -0.232870
  C     -0.415233    3.384773   -0.376911
  H      0.284307    2.584649   -0.633174
  C      0.091171    4.007748    0.925481
  C      1.117308    5.254740    3.245611
  H      1.510064    5.739157    4.134731
  C     -0.756439    4.360037    1.985020
  H     -1.820884    4.162191    1.914745
  C     -0.249020    4.977470    3.136949
  H     -0.923535    5.245277    3.945283
  C      1.974488    4.905820    2.191754
  H      3.037294    5.119810    2.260331
  C      1.464375    4.285946    1.047846
  H      2.136920    4.034893    0.231105
  C     -0.367783    4.366239   -1.553898
  C     -0.453644    5.754830   -1.378216
  H     -0.525845    6.170094   -0.378268
  C     -0.437236    6.617087   -2.482575
  H     -0.504919    7.690425   -2.329214
  C     -0.329387    6.100146   -3.778441
  H     -0.313111    6.767894   -4.634831
  C     -0.238700    4.713491   -3.961337
  H     -0.151704    4.300724   -4.962271
  C     -0.259428    3.855407   -2.858457
  H     -0.194574    2.781088   -3.012247
  C     -3.393388   -0.551771    1.057923
  H     -2.443664   -1.078527    0.941274
  C     -3.657741   -0.493801    2.566902
  C     -4.349892    0.559497    3.183094
  H     -4.700229    1.398485    2.591955
  C     -4.591425    0.550937    4.563608
  H     -5.130332    1.376402    5.019842
  C     -4.139433   -0.511549    5.353471
  H     -4.323134   -0.516721    6.423774
  C     -3.441406   -1.565950    4.748794
  H     -3.076622   -2.393682    5.350228
  C     -3.205162   -1.553959    3.371131
  H     -2.656713   -2.374474    2.918211
  C     -4.424916   -1.386264    0.289336
  C     -5.689686   -1.696792    0.806390
  H     -5.966916   -1.354028    1.797580
  C     -6.599473   -2.457495    0.058622
  H     -7.576354   -2.688803    0.473708
  C     -6.253338   -2.922359   -1.214179
  H     -6.957236   -3.514164   -1.791694
  C     -4.988494   -2.619280   -1.738133
  H     -4.707397   -2.975597   -2.724882
  C     -4.085856   -1.857849   -0.991849
  H     -3.113388   -1.616385   -1.414804
  C      3.310794   -0.847729    0.163054
  C      4.388483   -1.579228   -0.352962
  H      5.378758   -1.139909   -0.381158
  C      4.174854   -2.855635   -0.863689
  C      2.905352   -3.428739   -0.883210
  H      2.763487   -4.415657   -1.305792
  C      1.806193   -2.716138   -0.389866
  C      0.415477   -3.356257   -0.410076
  H     -0.297194   -2.542155   -0.564504
  C      0.040204   -4.017438    0.918420
  C     -1.313692   -4.309534    1.163953
  H     -2.062253   -4.046680    0.420394
  C     -1.709530   -4.957486    2.337039
  H     -2.759861   -5.180886    2.501155
  C     -0.754456   -5.321740    3.297456
  H     -1.058502   -5.827923    4.208933
  C      0.593618   -5.031274    3.066216
  H      1.343287   -5.310461    3.801143
  C      0.986113   -4.385176    1.885312
  H      2.037820   -4.177025    1.719708
  C      0.231570   -4.296562   -1.607226
  C      0.322568   -5.690780   -1.487429
  H      0.499676   -6.139680   -0.515423
  C      0.175820   -6.515619   -2.610514
  H      0.249398   -7.593872   -2.500458
  C     -0.069536   -5.954954   -3.868969
  H     -0.187030   -6.593627   -4.739528
  C     -0.165475   -4.562436   -3.995687
  H     -0.356901   -4.115723   -4.967039
  C     -0.014393   -3.741787   -2.874619
  H     -0.078495   -2.662194   -2.987332
  C      3.557782    0.535303    0.766129
  H      2.606706    1.071610    0.735757
  C      4.524514    1.362553   -0.089816
  C      5.822672    1.686946    0.325502
  H      6.177286    1.358431    1.296617
  C      6.667930    2.442897   -0.499191
  H      7.672055    2.685080   -0.162740
  C      6.222934    2.888564   -1.747792
  H      6.876934    3.476471   -2.384910
  C      4.923954    2.570867   -2.170029
  H      4.566579    2.911732   -3.137410
  C      4.085645    1.814450   -1.347887
  H      3.085896    1.560878   -1.693208
  C      3.952743    0.467330    2.245611
  C      4.695840   -0.590142    2.791572
  H      4.992539   -1.425107    2.166366
  C      5.057414   -0.591154    4.145531
  H      5.633888   -1.419659    4.547061
  C      4.676710    0.465673    4.979480
  H      4.953526    0.463394    6.029574
  C      3.928641    1.523921    4.445752
  H      3.618224    2.347280    5.082680
  C      3.572654    1.521538    3.093891
  H      2.987072    2.345143    2.696520
  C      0.028305    0.050744   -4.044202
  C     -1.335628   -0.078373   -4.757784
  H      0.687472   -0.759231   -4.400204
  H      0.518618    0.972636   -4.401627
  C     -1.243812   -0.063916   -6.295730
  H     -1.835815   -1.007417   -4.448831
  H     -2.005324    0.732609   -4.440586
  H     -2.229594   -0.160294   -6.769221
  H     -0.791104    0.870595   -6.649211
  H     -0.613534   -0.886123   -6.656493
  CL    -5.620008    3.731690   -1.000079
  CL     5.537593   -3.765412   -1.501070
130
(IPr*Cl)CuH HCOMe complex
  N     -0.865756    0.530567    0.652700
  N      1.072931   -0.394979    0.503533
  C      0.020740    0.027033   -0.263729
  C     -0.373740    0.428821    1.952922
  C      0.846043   -0.156373    1.860294
  H     -0.926813    0.773311    2.810757
  H      1.570652   -0.401724    2.618874
  CU    -0.127441    0.191680   -2.227212
  O     -1.843696   -0.523413   -2.888184
  C     -1.229425    0.023069   -3.892494
  H     -1.516477    1.048353   -4.174481
  H      0.996850    0.961716   -2.902776
  C     -0.646236   -0.815307   -5.011671
  H     -1.448921   -1.060480   -5.722264
  H      0.129089   -0.260834   -5.546716
  H     -0.234821   -1.750583   -4.628318
  C      2.276110   -1.018964    0.005835
  C      3.426409   -0.224312   -0.182787
  C      2.294160   -2.408306   -0.217772
  C      4.598022   -0.838177   -0.636034
  C      3.497008   -3.002309   -0.629608
  C      4.621879   -2.215070   -0.847073
  H      5.484333   -0.243288   -0.821144
  H      3.553751   -4.074822   -0.769765
  C     -2.163639    1.076120    0.324879
  C     -3.281616    0.215228    0.320904
  C     -2.284530    2.447270    0.031217
  C     -4.538318    0.754584    0.030198
  C     -3.557668    2.957548   -0.258983
  C     -4.661539    2.112389   -0.254391
  H     -5.409475    0.112053    0.002060
  H     -3.678680    4.004443   -0.507107
  C      3.434512    1.266927    0.158157
  H      2.420376    1.634394   -0.016399
  C     -1.086700    3.401423    0.057244
  H     -0.194354    2.792750   -0.112362
  C     -3.151191   -1.273240    0.657377
  H     -2.201503   -1.603045    0.227262
  C      1.067761   -3.294547    0.001004
  H      0.303063   -2.671101    0.468620
  C      1.392074   -4.401873    1.013983
  C      1.747841   -5.699693    0.617894
  C      1.365500   -4.104856    2.386594
  C      2.083079   -6.671918    1.568371
  H      1.746531   -5.960295   -0.435753
  C      1.696435   -5.072918    3.339861
  H      1.080664   -3.108495    2.714783
  C      2.061274   -6.363116    2.933426
  H      2.355535   -7.671648    1.242304
  H      1.668946   -4.823644    4.396897
  H      2.317806   -7.118284    3.670432
  C      0.444517   -3.843770   -1.289050
  C     -0.820225   -4.452447   -1.199650
  C      1.064216   -3.789974   -2.544723
  C     -1.440864   -5.004941   -2.321372
  H     -1.325128   -4.505291   -0.238909
  C      0.451097   -4.354460   -3.672527
  H      2.025698   -3.304118   -2.660213
  C     -0.800388   -4.966625   -3.567392
  H     -2.423333   -5.456901   -2.224508
  H      0.954295   -4.307481   -4.634120
  H     -1.276742   -5.397524   -4.442936
  C     -3.063211   -1.519153    2.165245
  C     -3.725485   -0.708634    3.099465
  C     -2.328600   -2.617113    2.641533
  C     -3.652603   -0.984594    4.471203
  H     -4.303557    0.144439    2.758677
  C     -2.250256   -2.897930    4.008618
  H     -1.815169   -3.265715    1.937273
  C     -2.913475   -2.079548    4.933071
  H     -4.174942   -0.345521    5.177592
  H     -1.673553   -3.752618    4.350520
  H     -2.855683   -2.293352    5.996139
  C     -4.234190   -2.124774   -0.018348
  C     -4.161414   -2.325882   -1.408835
  C     -5.295529   -2.700106    0.694759
  C     -5.134524   -3.084598   -2.065012
  H     -3.351187   -1.877404   -1.976869
  C     -6.271730   -3.459660    0.035247
  H     -5.364248   -2.564644    1.768652
  C     -6.195624   -3.655060   -1.347561
  H     -5.065520   -3.229635   -3.139589
  H     -7.087634   -3.898124    0.602880
  H     -6.951130   -4.243696   -1.860022
  C      4.340502    2.073678   -0.779766
  C      5.580767    2.589115   -0.378409
  C      3.908377    2.298105   -2.099239
  C      6.379353    3.309662   -1.277384
  H      5.925642    2.439416    0.639073
  C      4.702717    3.018359   -2.995297
  H      2.949831    1.899672   -2.425302
  C      5.944432    3.527203   -2.588751
  H      7.337676    3.703185   -0.950361
  H      4.352884    3.184894   -4.010255
  H      6.561324    4.088458   -3.284524
  C      3.735990    1.505819    1.641063
  C      4.624817    0.702528    2.372301
  C      3.118996    2.582633    2.297271
  C      4.893600    0.972487    3.720642
  H      5.107363   -0.144876    1.896612
  C      3.379963    2.854696    3.643213
  H      2.417229    3.210196    1.757113
  C      4.272716    2.049808    4.363033
  H      5.585266    0.338400    4.268065
  H      2.877267    3.685620    4.129484
  H      4.476918    2.255675    5.409622
  C     -0.892708    4.085825    1.417354
  C     -1.781798    3.934053    2.490195
  C      0.237420    4.903314    1.603514
  C     -1.551288    4.578172    3.714709
  H     -2.669283    3.321426    2.375922
  C      0.472756    5.546643    2.820879
  H      0.926966    5.055408    0.777283
  C     -0.423978    5.385854    3.887400
  H     -2.257373    4.449805    4.530167
  H      1.349644    6.177586    2.936269
  H     -0.247546    5.888419    4.833799
  C     -1.137150    4.400297   -1.104921
  C     -1.692738    5.681535   -0.963758
  C     -0.637079    4.016523   -2.359580
  C     -1.756387    6.558281   -2.053756
  H     -2.064560    6.005855    0.003431
  C     -0.694096    4.892623   -3.447997
  H     -0.192487    3.032371   -2.489199
  C     -1.257301    6.166805   -3.301777
  H     -2.190037    7.546196   -1.926725
  H     -0.294777    4.582284   -4.409423
  H     -1.300558    6.847753   -4.146751
  CL     6.113055   -2.976224   -1.387026
  CL    -6.251172    2.773014   -0.615924
130
(IPr*Cl)CuH + HCOMe TS
  N      1.119979   -0.036865    0.554237
  N     -1.038436   -0.017562    0.618086
  C      0.015857   -0.012089   -0.256376
  C      0.758516   -0.060849    1.901887
  C     -0.598270   -0.049955    1.941997
  H      1.486999   -0.084328    2.695085
  H     -1.279032   -0.055190    2.776832
  CU    -0.037326    0.037841   -2.151285
  O     -0.280247    1.749827   -3.261629
  C     -0.195183    0.758151   -4.112312
  H      0.756935    0.643894   -4.652481
  H      0.041682   -0.859536   -3.426530
  C     -1.417578    0.399024   -4.944607
  H     -1.589389    1.215039   -5.658632
  H     -1.260542   -0.530477   -5.499505
  H     -2.308236    0.304570   -4.319271
  C     -2.416779    0.088471    0.200442
  C     -3.116301   -1.066029   -0.204464
  C     -3.019012    1.362581    0.184401
  C     -4.443027   -0.924533   -0.630802
  C     -4.341654    1.474349   -0.261373
  C     -5.034779    0.335425   -0.660238
  H     -5.000491   -1.791960   -0.961357
  H     -4.812573    2.448549   -0.318519
  C      2.467344   -0.150205    0.046503
  C      3.166983    1.003814   -0.362325
  C      3.033042   -1.436201   -0.059361
  C      4.449863    0.843572   -0.900829
  C      4.311531   -1.565148   -0.615993
  C      4.999784   -0.429197   -1.030275
  H      5.005127    1.709003   -1.239020
  H      4.749988   -2.547437   -0.746921
  C     -2.484405   -2.459839   -0.156341
  H     -1.414735   -2.324917   -0.337913
  C      2.309339   -2.677179    0.463426
  H      1.240422   -2.454761    0.443599
  C      2.584723    2.410695   -0.189821
  H      1.507451    2.328315   -0.357645
  C     -2.284500    2.605116    0.688730
  H     -1.217496    2.426667    0.536987
  C     -2.474709    2.799463    2.196647
  C     -3.682059    2.513118    2.852660
  C     -1.409646    3.308829    2.956806
  C     -3.823775    2.737739    4.228125
  H     -4.519973    2.108166    2.295100
  C     -1.544317    3.532716    4.330186
  H     -0.461071    3.524440    2.475518
  C     -2.755734    3.249044    4.974310
  H     -4.767862    2.511187    4.715446
  H     -0.701992    3.919840    4.896317
  H     -2.864040    3.419641    6.041364
  C     -2.621034    3.852947   -0.138255
  C     -3.379605    4.915319    0.372074
  C     -2.145372    3.929801   -1.460542
  C     -3.664881    6.035278   -0.421501
  H     -3.744248    4.879420    1.392940
  C     -2.427596    5.048219   -2.249562
  H     -1.563356    3.117451   -1.889891
  C     -3.189652    6.106679   -1.734825
  H     -4.253633    6.850643   -0.010646
  H     -2.049283    5.091761   -3.266794
  H     -3.406604    6.975687   -2.349305
  C      2.770648    2.955166    1.232005
  C      3.640510    2.380164    2.168849
  C      2.062915    4.112392    1.604156
  C      3.799527    2.942164    3.443864
  H      4.209458    1.494124    1.908418
  C      2.218372    4.677236    2.872576
  H      1.401826    4.587598    0.883723
  C      3.089893    4.091850    3.802636
  H      4.481862    2.481641    4.152669
  H      1.665030    5.574819    3.134374
  H      3.216468    4.530236    4.788119
  C      3.100928    3.392180   -1.248225
  C      2.447936    3.472944   -2.489117
  C      4.224893    4.201652   -1.018428
  C      2.918429    4.343126   -3.479167
  H      1.564795    2.868699   -2.687985
  C      4.698459    5.067312   -2.011570
  H      4.727994    4.167875   -0.056843
  C      4.046449    5.140636   -3.248526
  H      2.397556    4.401239   -4.430793
  H      5.569622    5.686682   -1.817462
  H      4.408079    5.816036   -4.018506
  C     -2.991206   -3.353708   -1.294367
  C     -4.005606   -4.304091   -1.105984
  C     -2.444220   -3.196276   -2.578626
  C     -4.469208   -5.077529   -2.178114
  H     -4.431892   -4.450912   -0.118740
  C     -2.902347   -3.969556   -3.649047
  H     -1.656593   -2.464480   -2.742411
  C     -3.919421   -4.913645   -3.454565
  H     -5.255869   -5.808680   -2.014732
  H     -2.466091   -3.837288   -4.635187
  H     -4.275461   -5.515354   -4.285625
  C     -2.614989   -3.127614    1.216920
  C     -3.471230   -2.657235    2.222063
  C     -1.858210   -4.285149    1.474834
  C     -3.571393   -3.323163    3.452170
  H     -4.073540   -1.771741    2.050360
  C     -1.955461   -4.953437    2.698099
  H     -1.202083   -4.677561    0.701846
  C     -2.815261   -4.473174    3.696688
  H     -4.243521   -2.942378    4.215849
  H     -1.364504   -5.848338    2.871929
  H     -2.895813   -4.991563    4.647549
  C      2.653643   -2.964391    1.928838
  C      3.931173   -2.747610    2.467807
  C      1.658380   -3.491495    2.768142
  C      4.209319   -3.058113    3.805262
  H      4.717650   -2.328883    1.849229
  C      1.929699   -3.801095    4.104206
  H      0.658187   -3.654643    2.379117
  C      3.210451   -3.587135    4.630455
  H      5.205627   -2.883730    4.201474
  H      1.140475   -4.201413    4.734121
  H      3.424847   -3.824319    5.668330
  C      2.499120   -3.885877   -0.461115
  C      3.259841   -5.006387   -0.102038
  C      1.878751   -3.865513   -1.723776
  C      3.403970   -6.084757   -0.986556
  H      3.736078   -5.047179    0.871622
  C      2.017852   -4.940606   -2.604392
  H      1.293312   -2.999354   -2.024112
  C      2.783874   -6.057103   -2.239597
  H      3.997373   -6.946055   -0.693023
  H      1.528407   -4.910027   -3.573625
  H      2.892161   -6.894036   -2.923168
  CL     6.604620   -0.604057   -1.727820
  CL    -6.697174    0.489974   -1.212516
130
(IPr*Cl) + HCOMe product
  CU     0.128714    0.179791   -2.015686
  C      0.000118    0.025659   -0.162758
  C     -0.610768    0.349032    2.011171
  H     -1.194423    0.747127    2.824230
  C      0.450875   -0.497184    2.012283
  H      0.975691   -0.968755    2.826328
  C      3.234264   -0.921573    0.382883
  C     -2.009515    1.433201    0.225370
  N     -0.879678    0.655496    0.677822
  N      0.814382   -0.683568    0.679638
  C      1.942784   -1.460220    0.226994
  C      4.328842   -1.658493   -0.087968
  H      5.329701   -1.249074   -0.016662
  C      4.121716   -2.898168   -0.685071
  C      2.842550   -3.428585   -0.837094
  H      2.707582   -4.384417   -1.328053
  C      1.727863   -2.711041   -0.387611
  C      0.325679   -3.303422   -0.552878
  H     -0.353128   -2.458592   -0.690045
  C     -0.160174   -4.051096    0.691231
  C     -1.159999   -5.492447    2.907925
  H     -1.542897   -6.050759    3.757124
  C      0.703941   -4.521738    1.689485
  H      1.770557   -4.339403    1.612180
  C      0.209553   -5.236441    2.789898
  H      0.896759   -5.595036    3.550961
  C     -2.033813   -5.024949    1.915331
  H     -3.099710   -5.219958    1.991591
  C     -1.536595   -4.309880    0.822691
  H     -2.223198   -3.966321    0.052871
  C      0.201000   -4.138380   -1.832371
  C      0.271106   -5.539008   -1.822635
  H      0.386008   -6.067566   -0.881658
  C      0.181225   -6.267508   -3.015906
  H      0.237669   -7.352094   -2.990831
  C      0.013571   -5.602739   -4.235982
  H     -0.059888   -6.166646   -5.161255
  C     -0.063132   -4.203557   -4.253220
  H     -0.197142   -3.676411   -5.193281
  C      0.031287   -3.478867   -3.061850
  H     -0.027275   -2.392933   -3.091645
  C      3.467891    0.426162    1.066394
  H      2.537145    0.992058    0.983780
  C      3.740393    0.285256    2.567991
  C      4.396451   -0.822380    3.125710
  H      4.711587   -1.643269    2.490860
  C      4.646340   -0.891495    4.502993
  H      5.156624   -1.758002    4.913766
  C      4.239101    0.146456    5.347885
  H      4.429149    0.091561    6.415673
  C      3.577700    1.254953    4.801603
  H      3.248508    2.064748    5.446432
  C      3.333041    1.320830    3.426876
  H      2.813982    2.182921    3.018418
  C      4.522550    1.258404    0.327286
  C      5.799324    1.505032    0.848814
  H      6.070009    1.111970    1.823012
  C      6.730263    2.265966    0.127595
  H      7.716271    2.447409    0.545875
  C      6.393559    2.794662   -1.122551
  H      7.113845    3.386526   -1.679428
  C      5.116606    2.555706   -1.650542
  H      4.842471    2.962565   -2.619593
  C      4.192654    1.794423   -0.930909
  H      3.210191    1.604524   -1.357120
  C     -3.291273    0.854539    0.308748
  C     -4.392363    1.593856   -0.143065
  H     -5.383769    1.156765   -0.125111
  C     -4.202352    2.874199   -0.652128
  C     -2.933005    3.440936   -0.739918
  H     -2.809499    4.428323   -1.166526
  C     -1.810940    2.724327   -0.308206
  C     -0.419710    3.357582   -0.413809
  H      0.268691    2.549524   -0.676000
  C      0.075113    3.936717    0.912504
  C      1.454709    4.151806    1.080215
  H      2.140245    3.884366    0.279921
  C      1.956679    4.731752    2.248341
  H      3.025249    4.897784    2.351283
  C      1.084150    5.102818    3.281856
  H      1.470593    5.556815    4.189644
  C     -0.289265    4.887871    3.128397
  H     -0.975548    5.174145    3.920394
  C     -0.787926    4.310405    1.952276
  H     -1.857504    4.160985    1.846835
  C     -0.327232    4.363907   -1.567982
  C     -0.400867    5.748462   -1.354326
  H     -0.494511    6.135462   -0.344767
  C     -0.344822    6.642849   -2.431064
  H     -0.403255    7.712083   -2.247741
  C     -0.209636    6.161251   -3.738029
  H     -0.163389    6.852810   -4.574371
  C     -0.130777    4.779387   -3.957344
  H     -0.023570    4.393166   -4.966857
  C     -0.189697    3.885448   -2.883571
  H     -0.129420    2.816905   -3.085535
  C     -3.514913   -0.542842    0.890143
  H     -2.568206   -1.081149    0.803557
  C     -4.522099   -1.344962    0.056780
  C     -5.811653   -1.651464    0.511283
  H     -6.127105   -1.329847    1.498135
  C     -6.698193   -2.380106   -0.294138
  H     -7.694908   -2.608076    0.072854
  C     -6.304202   -2.816628   -1.563055
  H     -6.990525   -3.383026   -2.185442
  C     -5.014544   -2.517233   -2.024940
  H     -4.696059   -2.850640   -3.008308
  C     -4.135075   -1.788133   -1.220913
  H     -3.143365   -1.548178   -1.597261
  C     -3.847273   -0.518304    2.386244
  C     -4.519960    0.546497    3.003713
  H     -4.806477    1.416814    2.423577
  C     -4.823937    0.508434    4.371564
  H     -5.346312    1.343658    4.829238
  C     -4.455335   -0.595951    5.146777
  H     -4.687392   -0.624268    6.207262
  C     -3.777852   -1.663112    4.540612
  H     -3.478329   -2.523898    5.131590
  C     -3.479154   -1.621792    3.175852
  H     -2.948391   -2.453299    2.721303
  C      1.163103    0.101369   -4.699487
  C      0.724887    0.427249   -6.132174
  H      2.118271    0.621044   -4.498336
  H      1.387783   -0.979354   -4.639095
  H      1.495225    0.132414   -6.856329
  H     -0.204998   -0.098826   -6.374215
  H      0.539981    1.501867   -6.237974
  O      0.163893    0.484103   -3.783321
  CL    -5.594294    3.794185   -1.205451
  CL     5.505271   -3.813776   -1.266156
258
(IPr*Me)CuH staggered dimer
  CU     1.171188   -0.000149    0.010604
  CU    -1.209707    0.011022    0.000956
  C     -3.147258    0.004632   -0.009532
  C     -3.565991   -1.446948   -1.993921
  C     -2.784482   -3.522948   -2.930582
  H     -2.516081   -4.566310   -2.800921
  N     -4.024542    0.662935    0.829742
  C     -3.146894    1.553236    4.336579
  H     -3.099933    1.071545    5.309342
  C      3.130099    0.007218    0.014123
  C      5.320300    0.588625   -0.381221
  H      6.125646    1.170418   -0.797378
  C      5.335251   -0.510106    0.411952
  H      6.157279   -1.071611    0.823703
  C      3.636567   -3.274025    0.821833
  C      3.564004    2.017493   -1.413675
  N     -3.998980   -0.665237   -0.865278
  C     -3.514862   -0.837156   -3.263150
  C     -3.042485   -1.591685   -4.341938
  H     -2.977039   -1.121418   -5.319266
  C     -2.654913   -2.929852   -4.191228
  C     -3.240576   -2.803099   -1.818494
  C     -3.467565   -3.497301   -0.474682
  H     -3.317467   -2.738089    0.297338
  C     -2.440733   -4.592623   -0.182016
  C     -1.195292   -4.231578    0.354744
  H     -0.969010   -3.184041    0.542334
  C     -0.237103   -5.205377    0.645350
  H      0.722553   -4.903621    1.049610
  C     -0.506886   -6.557301    0.404599
  H      0.239605   -7.314225    0.627592
  C     -1.743452   -6.926694   -0.136484
  H     -1.964071   -7.973357   -0.327801
  C     -2.703326   -5.949464   -0.426768
  H     -3.667131   -6.249443   -0.825883
  C     -4.907212   -4.002539   -0.308609
  C     -5.322371   -4.439723    0.962617
  H     -4.617870   -4.415027    1.790235
  C     -6.613248   -4.930453    1.173370
  H     -6.907461   -5.266015    2.164046
  C     -7.524957   -4.994465    0.109372
  H     -8.528913   -5.376986    0.268324
  C     -7.124448   -4.563274   -1.158530
  H     -7.819876   -4.607678   -1.991979
  C     -5.826945   -4.072058   -1.363920
  H     -5.535474   -3.747473   -2.356808
  C     -4.062456    0.574418   -3.473878
  H     -4.000206    1.083019   -2.510173
  C     -5.551675    0.555451   -3.840854
  C     -6.128915   -0.436965   -4.647735
  H     -5.521622   -1.259535   -5.009530
  C     -7.487784   -0.390325   -4.985617
  H     -7.913160   -1.169096   -5.612557
  C     -8.298290    0.648773   -4.514883
  H     -9.352983    0.682140   -4.772015
  C     -7.734860    1.639565   -3.700024
  H     -8.352596    2.444752   -3.312566
  C     -6.377600    1.589357   -3.369815
  H     -5.960410    2.357381   -2.726413
  C     -3.220380    1.421013   -4.433913
  C     -1.993042    1.930551   -3.974383
  H     -1.641561    1.676989   -2.976355
  C     -1.206036    2.741739   -4.794583
  H     -0.258818    3.119701   -4.421888
  C     -1.628199    3.055105   -6.093160
  H     -1.015882    3.684161   -6.732782
  C     -2.843069    2.544322   -6.561995
  H     -3.180511    2.781506   -7.567248
  C     -3.635565    1.735644   -5.735673
  H     -4.587275    1.367279   -6.103694
  C     -5.340030   -0.430384   -0.561846
  H     -6.145172   -0.872623   -1.124118
  C     -5.356146    0.409468    0.500128
  H     -6.178145    0.840793    1.046136
  C     -3.623690    1.434728    1.977085
  C     -3.304691    2.795818    1.825842
  C     -3.524611    3.506078    0.489063
  H     -3.327648    2.767878   -0.292866
  C     -4.977592    3.962866    0.298165
  C     -5.382001    4.397290   -0.977256
  H     -4.661344    4.401497   -1.791264
  C     -6.683150    4.850119   -1.208666
  H     -6.969034    5.184959   -2.202031
  C     -7.615792    4.878216   -0.161432
  H     -8.627891    5.231110   -0.336352
  C     -7.225772    4.449899    1.110759
  H     -7.937509    4.466904    1.931336
  C     -5.917938    3.996798    1.336921
  H     -5.634934    3.673645    2.332775
  C     -2.538301    4.647746    0.241872
  C     -1.281186    4.356777   -0.309245
  H     -1.017369    3.327191   -0.542012
  C     -0.360362    5.377828   -0.557014
  H      0.608311    5.129112   -0.974482
  C     -0.678316    6.706969   -0.256642
  H      0.040293    7.499230   -0.445142
  C     -1.927445    7.006188    0.299089
  H     -2.186406    8.034638    0.535666
  C     -2.850707    5.982681    0.543901
  H     -3.825482    6.228929    0.953124
  C     -2.867722    3.501940    2.953740
  H     -2.604282    4.548851    2.843835
  C     -2.755463    2.892351    4.208633
  C     -3.596977    0.810295    3.239577
  C     -4.147157   -0.604142    3.424116
  H     -4.066632   -1.101896    2.456208
  C     -3.323972   -1.461709    4.390798
  C     -2.092231   -1.974414    3.947299
  H     -1.723529   -1.715901    2.956972
  C     -1.321294   -2.793903    4.774663
  H     -0.369681   -3.173979    4.414856
  C     -1.765444   -3.113134    6.064421
  H     -1.166161   -3.749301    6.709293
  C     -2.985287   -2.599542    6.517548
  H     -3.339666   -2.841600    7.515798
  C     -3.760838   -1.782070    5.684055
  H     -4.716600   -1.411511    6.039253
  C     -5.643220   -0.590011    3.763193
  C     -6.238630    0.398588    4.561392
  H     -5.640766    1.221816    4.937101
  C     -7.603534    0.346907    4.873563
  H     -8.042999    1.122751    5.494395
  C     -8.401690   -0.693621    4.385396
  H     -9.460881   -0.731062    4.622734
  C     -7.819736   -1.680973    3.579273
  H     -8.427289   -2.487801    3.179298
  C     -6.456779   -1.625715    3.274626
  H     -6.024944   -2.391631    2.638441
  N      3.982798    0.891550   -0.614514
  N      4.005482   -0.852645    0.644017
  C      3.634374   -2.005220    1.428487
  C      3.274157   -4.381744    1.600228
  H      3.265137   -5.364410    1.138562
  C      2.925106   -4.253754    2.948175
  C      2.990346   -2.982773    3.533588
  H      2.753573   -2.867530    4.586565
  C      3.353188   -1.849127    2.800785
  C      3.537864   -0.502328    3.501138
  H      3.308467    0.270513    2.762846
  C      4.987747   -0.265543    3.943926
  C      7.612887    0.272970    4.855529
  H      8.619428    0.478279    5.207738
  C      5.943160   -1.287407    4.030929
  H      5.672428   -2.301728    3.758933
  C      7.244506   -1.022537    4.481291
  H      7.967459   -1.831170    4.542920
  C      6.664847    1.303362    4.776232
  H      6.933092    2.313884    5.072044
  C      5.370628    1.033064    4.324924
  H      4.636934    1.834758    4.292285
  C      2.552774   -0.283265    4.653290
  C      2.918965   -0.457329    5.996786
  H      3.932769   -0.751576    6.247685
  C      1.993982   -0.234166    7.024646
  H      2.294779   -0.371421    8.059713
  C      0.689932    0.171295    6.720574
  H     -0.029312    0.343061    7.516118
  C      0.316751    0.338906    5.381765
  H     -0.696100    0.631952    5.130137
  C      1.238330    0.110846    4.357109
  H      0.927077    0.214169    3.320074
  C      4.096589   -3.479981   -0.623056
  H      4.146154   -2.489315   -1.081659
  C      5.522219   -4.049214   -0.718411
  C      6.350973   -4.222451    0.399651
  H      5.971889   -4.003613    1.391342
  C      7.665346   -4.691298    0.262859
  H      8.284165   -4.819871    1.146444
  C      8.179373   -4.996323   -1.000231
  H      9.195933   -5.362991   -1.107723
  C      7.362856   -4.826471   -2.127230
  H      7.744462   -5.065736   -3.116012
  C      6.054805   -4.357833   -1.984245
  H      5.431878   -4.250258   -2.867163
  C      3.071333   -4.261558   -1.449254
  C      3.159397   -5.647566   -1.652535
  H      3.990011   -6.204826   -1.230521
  C      2.203070   -6.318357   -2.423705
  H      2.287890   -7.391139   -2.573690
  C      1.143297   -5.612222   -3.004285
  H      0.402200   -6.134753   -3.601799
  C      1.041947   -4.232130   -2.798781
  H      0.219179   -3.673020   -3.231872
  C      1.997002   -3.566874   -2.026086
  H      1.896816   -2.496635   -1.862804
  C      3.518873    3.293380   -0.826232
  C      3.063143    4.364643   -1.605726
  H      2.999232    5.349380   -1.151643
  C      2.687811    4.195050   -2.943510
  C      2.823953    2.924337   -3.517425
  H      2.578094    2.780606   -4.564885
  C      3.269890    1.825469   -2.776569
  C      3.548766    0.479838   -3.447907
  H      3.290023   -0.292873   -2.719879
  C      5.042606    0.313295   -3.742134
  C      5.621689   -0.962209   -3.661387
  H      5.005175   -1.809689   -3.375783
  C      6.977283   -1.161243   -3.938538
  H      7.405815   -2.154348   -3.844819
  C      7.782692   -0.078999   -4.315568
  H      8.837299   -0.227486   -4.527947
  C      7.216396    1.197791   -4.404993
  H      7.831923    2.045974   -4.691465
  C      5.859493    1.390909   -4.117268
  H      5.439918    2.389912   -4.176734
  C      2.670522    0.206237   -4.671520
  C      3.170888    0.218746   -5.981257
  H      4.219083    0.433605   -6.157808
  C      2.332580   -0.058321   -7.069627
  H      2.737530   -0.046042   -8.077825
  C      0.981972   -0.354506   -6.860296
  H      0.330528   -0.565852   -7.703364
  C      0.475199   -0.366347   -5.554447
  H     -0.574044   -0.575839   -5.377794
  C      1.311342   -0.089531   -4.470704
  H      0.902450   -0.081966   -3.462464
  C      4.058293    3.527721    0.584913
  H      4.021550    2.566787    1.101494
  C      3.188123    4.470291    1.421607
  C      3.543684    5.799619    1.689613
  H      4.472763    6.199795    1.297443
  C      2.721976    6.612068    2.482618
  H      3.013454    7.639263    2.683851
  C      1.536414    6.103383    3.023458
  H      0.900997    6.733740    3.638477
  C      1.173351    4.776484    2.759643
  H      0.250662    4.371210    3.163826
  C      1.992212    3.971001    1.965810
  H      1.694199    2.946081    1.758376
  C      5.538516    3.932394    0.567448
  C      6.101812    4.745917   -0.427676
  H      5.492610    5.085102   -1.258063
  C      7.451679    5.116756   -0.375794
  H      7.866029    5.747472   -1.157371
  C      8.268140    4.672605    0.670240
  H      9.316144    4.955312    0.706973
  C      7.719805    3.849703    1.662537
  H      8.342925    3.481480    2.472607
  C      6.370958    3.486965    1.607359
  H      5.965606    2.837893    2.376558
  H     -0.050448   -0.645974    1.066330
  H     -0.040264    0.660727   -1.056608
  C     -2.114703   -3.711351   -5.368080
  H     -2.093855   -4.783384   -5.156473
  H     -2.721851   -3.551795   -6.264749
  H     -1.092529   -3.397082   -5.608966
  C      2.151097    5.356129   -3.750189
  H      2.619846    6.299056   -3.453801
  H      2.321042    5.208991   -4.820143
  H      1.070837    5.467551   -3.598632
  C      2.483695   -5.455752    3.752444
  H      2.962445   -6.371857    3.395201
  H      2.720764   -5.333818    4.812823
  H      1.399583   -5.598579    3.670461
  C     -2.224545    3.657470    5.400220
  H     -1.175273    3.401366    5.588807
  H     -2.279948    4.736803    5.236433
  H     -2.784859    3.419214    6.309456
258
(IPr*Me)CuH eclipsed dimer
  CU     1.188004   -0.046306    0.108295
  H      0.014446    1.178639   -0.006288
  H     -0.012961   -1.276091    0.270656
  CU    -1.189084   -0.050402    0.106680
  N      4.068818   -0.018839    1.009231
  N      3.867438   -0.478219   -1.088778
  N     -4.032352   -0.031120    1.072345
  N     -3.919448    0.235895   -1.066068
  C      3.114145   -0.158417    0.021590
  C      5.355340   -0.260042    0.523346
  C      5.229365   -0.542371   -0.794615
  C      3.801862    0.459886    2.342970
  C      4.088434    1.804771    2.651779
  C      3.764067    2.279743    3.929013
  C      3.197860    1.449570    4.901060
  C      2.995926    0.101282    4.584913
  C      3.293023   -0.418583    3.320166
  C      4.834624    2.705443    1.665128
  C      6.355478    2.641099    1.870421
  C      7.193605    2.836407    0.759651
  C      8.584723    2.819991    0.891540
  C      9.171190    2.606523    2.146647
  C      8.347533    2.404641    3.259161
  C      6.952960    2.418313    3.119978
  C      4.315071    4.145647    1.642135
  C      3.188892    4.450475    0.858568
  C      2.696766    5.757337    0.786481
  C      3.317618    6.784711    1.508413
  C      4.435537    6.490457    2.297164
  C      4.933359    5.182795    2.356625
  C      3.137679   -1.915093    3.031754
  C      4.478426   -2.657402    3.012542
  C      5.634728   -2.162369    3.631757
  C      6.817354   -2.914468    3.655678
  C      6.861289   -4.180401    3.062882
  C      5.710553   -4.685690    2.440612
  C      4.536299   -3.928423    2.414263
  C      2.152825   -2.603668    3.979615
  C      2.579622   -3.238741    5.157294
  C      1.658469   -3.846160    6.017983
  C      0.293493   -3.832719    5.707619
  C     -0.138724   -3.205005    4.533610
  C      0.782503   -2.592599    3.678142
  C      3.305632   -0.795942   -2.377382
  C      2.970940    0.238762   -3.271251
  C      2.369827   -0.108601   -4.486838
  C      2.107840   -1.438809   -4.830753
  C      2.505245   -2.445559   -3.942864
  C      3.120053   -2.149226   -2.722015
  C      3.334598    1.692654   -2.961129
  C      4.817911    1.993685   -3.217321
  C      5.639299    1.177461   -4.007312
  C      6.972224    1.528928   -4.263293
  C      7.505954    2.708256   -3.734765
  C      6.693160    3.533063   -2.943524
  C      5.367131    3.174947   -2.687527
  C      2.448240    2.718181   -3.673266
  C      2.803787    3.261696   -4.919246
  C      1.996863    4.222422   -5.538731
  C      0.825301    4.665054   -4.912282
  C      0.461667    4.126558   -3.672516
  C      1.261725    3.153391   -3.063264
  C      3.669583   -3.267470   -1.836187
  C      2.719244   -4.462814   -1.706631
  C      1.540564   -4.301990   -0.955165
  C      0.661619   -5.371361   -0.770487
  C      0.941202   -6.624345   -1.333531
  C      2.107160   -6.791047   -2.087289
  C      2.990346   -5.717175   -2.270789
  C      5.091258   -3.670455   -2.249127
  C      6.005050   -4.045390   -1.250282
  C      7.303155   -4.452915   -1.572583
  C      7.716867   -4.493859   -2.910616
  C      6.817831   -4.116873   -3.914753
  C      5.519579   -3.706428   -3.585104
  C     -3.117571    0.042696    0.041609
  C     -5.271691    0.285848   -0.726390
  C     -5.342421    0.124149    0.615656
  C     -3.408941    0.563312   -2.375311
  C     -3.060568   -0.457048   -3.279784
  C     -2.477549   -0.085746   -4.497481
  C     -2.251213    1.252863   -4.834858
  C     -2.684756    2.243936   -3.946801
  C     -3.284820    1.923340   -2.725142
  C     -3.391614   -1.920782   -2.973722
  C     -4.891940   -2.221837   -3.101928
  C     -5.772338   -1.417003   -3.838556
  C     -7.120540   -1.771774   -3.985538
  C     -7.611188   -2.942901   -3.399646
  C     -6.739016   -3.756975   -2.662859
  C     -5.396907   -3.396199   -2.517264
  C     -2.590158   -2.928464   -3.801880
  C     -3.035486   -3.362812   -5.062647
  C     -2.308279   -4.307200   -5.794127
  C     -1.127301   -4.846639   -5.267804
  C     -0.676897   -4.422190   -4.012953
  C     -1.398816   -3.463100   -3.292266
  C     -3.900379    3.016588   -1.852504
  C     -3.014866    4.254150   -1.681845
  C     -1.951682    4.193832   -0.764073
  C     -1.164268    5.317342   -0.504033
  C     -1.410774    6.521661   -1.176942
  C     -2.450007    6.584723   -2.111911
  C     -3.251593    5.460801   -2.355649
  C     -5.327587    3.365830   -2.299988
  C     -5.750395    3.320651   -3.636923
  C     -7.056734    3.682737   -3.992380
  C     -7.968878    4.090853   -3.013300
  C     -7.560329    4.131026   -1.673247
  C     -6.255139    3.772084   -1.325222
  C     -3.708975   -0.281937    2.454946
  C     -3.258646    0.771873    3.274820
  C     -2.953448    0.488247    4.611020
  C     -3.097571   -0.794660    5.149311
  C     -3.588847   -1.808864    4.320382
  C     -3.903817   -1.576519    2.975832
  C     -3.191079    2.211802    2.762535
  C     -2.057956    3.018269    3.405045
  C     -0.757827    2.901552    2.888262
  C      0.297554    3.630920    3.442346
  C      0.073253    4.483736    4.530252
  C     -1.217824    4.598773    5.058926
  C     -2.275570    3.873115    4.496763
  C     -4.537900    2.938614    2.871221
  C     -5.610101    2.461129    3.637607
  C     -6.805515    3.187454    3.736618
  C     -6.947881    4.407913    3.069746
  C     -5.882489    4.894581    2.298172
  C     -4.695220    4.164938    2.199733
  C     -4.521539   -2.691845    2.129138
  C     -6.051767   -2.702435    2.221209
  C     -6.745436   -2.373916    3.396007
  C     -8.144329   -2.433195    3.445908
  C     -8.876299   -2.817282    2.316656
  C     -8.193913   -3.138705    1.135840
  C     -6.797957   -3.080873    1.093610
  C     -3.901520   -4.063014    2.423753
  C     -4.590742   -5.075821    3.105973
  C     -3.979730   -6.310529    3.363531
  C     -2.668336   -6.550214    2.941309
  C     -1.973266   -5.545502    2.254896
  C     -2.585850   -4.316193    1.995884
  H     -5.064072    2.992531   -4.409535
  H     -7.361243    3.641108   -5.034515
  H     -8.982752    4.367222   -3.287782
  H     -8.258878    4.435412   -0.898932
  H     -5.956778    3.802812   -0.282025
  H     -4.078946    5.535877   -3.053784
  H     -2.649880    7.513279   -2.639447
  H     -0.803168    7.399124   -0.975306
  H     -0.369437    5.251009    0.232536
  H     -1.728866    3.258013   -0.257997
  H     -4.004467    2.604243   -0.848440
  H     -2.542377    3.289173   -4.203519
  C     -1.574085    1.627967   -6.133131
  H     -1.369739    0.744441   -6.742961
  H     -0.626363    2.140779   -5.939201
  H     -2.184000   -0.862509   -5.194207
  H     -3.121119   -2.095870   -1.928016
  H     -3.967074   -2.978951   -5.466358
  H     -2.671214   -4.634089   -6.764706
  H     -0.572002   -5.595886   -5.824636
  H      0.224131   -4.846293   -3.583515
  H     -1.033760   -3.136486   -2.322315
  H     -5.409259   -0.507672   -4.305706
  H     -7.784910   -1.132165   -4.559775
  H     -8.654637   -3.220191   -3.516924
  H     -4.724620   -4.046811   -1.963018
  H     -7.104129   -4.674171   -2.208862
  H     -6.046439    0.432398   -1.459705
  H     -6.190744    0.099827    1.278424
  H      6.228307   -0.205996    1.151188
  H      5.970305   -0.782601   -1.538237
  H     -6.285120   -3.315699    0.166356
  H     -8.747489   -3.421561    0.245109
  H     -9.960987   -2.857617    2.353076
  H     -8.661215   -2.174602    4.365858
  H     -6.196236   -2.060461    4.277336
  H     -4.280733   -2.472028    1.085996
  H     -2.033391   -3.538722    1.471993
  H     -0.948539   -5.717374    1.939570
  H     -2.191846   -7.504797    3.143975
  H     -4.530215   -7.083447    3.892732
  H     -5.611175   -4.908114    3.432400
  H     -3.720566   -2.809202    4.722247
  H     -2.587933    1.290839    5.242955
  H     -2.950414    2.157281    1.698040
  H     -3.276430    3.990541    4.899991
  H     -1.405384    5.261196    5.899696
  H      0.891622    5.059879    4.952793
  H      1.292601    3.539260    3.020156
  H     -0.566345    2.245967    2.041508
  H     -3.873087    4.560162    1.608954
  H     -5.977457    5.841346    1.773962
  H     -7.871476    4.973837    3.149851
  H     -5.516553    1.520612    4.169480
  H     -7.622722    2.798081    4.337363
  C     -2.715079   -1.080029    6.583454
  H     -3.312305   -1.895827    7.000853
  H     -2.848863   -0.196654    7.213856
  H      3.637076   -3.272157    5.398661
  H      2.007219   -4.336709    6.922653
  H     -0.422319   -4.316982    6.365761
  H     -1.190900   -3.200665    4.275096
  H      0.436279   -2.110287    2.766572
  H      2.708823   -2.002261    2.028996
  H      5.616300   -1.186681    4.105922
  H      7.701680   -2.511235    4.141220
  H      7.775175   -4.766780    3.086840
  H      5.728629   -5.669085    1.979231
  H      3.646022   -4.337505    1.942565
  H      2.586498   -0.561854    5.338505
  H      3.947538    3.324517    4.161320
  H      4.650871    2.310759    0.664224
  H      6.332392    2.244548    3.992217
  H      8.788463    2.231407    4.236906
  H     10.251929    2.590891    2.252990
  H      9.209970    2.964688    0.015041
  H      6.755080    2.989724   -0.221204
  H      5.820423    4.975750    2.946363
  H      4.929081    7.280976    2.855675
  H      2.938968    7.801011    1.451822
  H      1.838846    5.975530    0.157999
  H      2.690434    3.659419    0.302893
  C      2.800616    1.994695    6.253634
  H      2.855205    1.221970    7.025344
  H      1.769629    2.365906    6.225831
  C      1.430599   -1.789117   -6.136061
  H      1.201517   -0.891567   -6.715834
  H      0.497610   -2.332195   -5.955632
  H      0.960235    2.731216   -2.107068
  H     -0.436096    4.470915   -3.171850
  H      0.208310    5.426768   -5.380367
  H      2.291215    4.636314   -6.499389
  H      3.726982    2.951793   -5.398565
  H      3.162858    1.837017   -1.890939
  H      4.742375    3.832954   -2.088459
  H      7.091981    4.455745   -2.531103
  H      8.536679    2.984174   -3.937331
  H      7.590240    0.880807   -4.878340
  H      5.240989    0.262820   -4.433208
  H      3.758433   -2.860945   -0.826959
  H      4.843493   -3.403635   -4.377028
  H      7.127234   -4.137370   -4.956043
  H      8.725027   -4.807473   -3.165336
  H      7.992267   -4.730010   -0.779777
  H      5.703882   -4.008608   -0.208281
  H      3.900133   -5.866946   -2.842033
  H      2.335286   -7.757155   -2.529044
  H      0.255502   -7.454495   -1.191869
  H     -0.251146   -5.225669   -0.201108
  H      1.301564   -3.332160   -0.522794
  H      2.090697    0.681574   -5.175096
  H      2.320558   -3.484412   -4.198665
  H      3.442856    2.827987    6.553217
  H     -1.661718   -1.376751    6.645255
  H     -2.195963    2.310662   -6.722398
  H      2.067031   -2.435228   -6.750982
129
(IPr*Me)CuH monomer
  CU     0.000810    0.000108   -2.366763
  C      0.000165    0.000001   -0.440280
  C      0.164982   -0.658902    1.738953
  H      0.340685   -1.341854    2.553406
  C     -0.164857    0.658917    1.738933
  H     -0.340611    1.341866    2.553381
  C     -2.047349    2.692513    0.062058
  C      0.687456   -2.351499   -0.044886
  N      0.266452   -1.044404    0.404180
  N     -0.266254    1.044414    0.404153
  C     -0.687461    2.351461   -0.044859
  C     -2.457357    3.949537   -0.405239
  H     -3.512196    4.203162   -0.363133
  C     -1.553866    4.859290   -0.957848
  C     -0.204888    4.488740   -1.041202
  H      0.506543    5.176790   -1.486169
  C      0.253192    3.243280   -0.602546
  C      1.737101    2.883032   -0.718444
  H      1.782706    1.809101   -0.917195
  C      2.517101    3.115256    0.577444
  C      4.079896    3.548346    2.893786
  H      4.681971    3.718837    3.781507
  C      2.069107    3.967285    1.596558
  H      1.114288    4.472285    1.494799
  C      2.842284    4.182644    2.746193
  H      2.477411    4.848435    3.523317
  C      4.537148    2.692187    1.881252
  H      5.498084    2.195334    1.980563
  C      3.760336    2.477606    0.739531
  H      4.132873    1.822578   -0.044312
  C      2.399051    3.549694   -1.930544
  C      3.213279    4.685367   -1.811709
  H      3.417272    5.103055   -0.831103
  C      3.777608    5.283744   -2.946303
  H      4.406786    6.162608   -2.835717
  C      3.538569    4.748756   -4.217131
  H      3.979421    5.208444   -5.097019
  C      2.730067    3.610529   -4.343179
  H      2.540245    3.182513   -5.323378
  C      2.164776    3.017887   -3.210684
  H      1.533141    2.139032   -3.326710
  C     -3.068740    1.740026    0.685384
  H     -2.656666    0.731009    0.609009
  C     -3.278986    1.990716    2.182749
  C     -3.157486    3.259026    2.769933
  H     -2.875386    4.110956    2.161018
  C     -3.384930    3.442128    4.140719
  H     -3.285159    4.433049    4.574704
  C     -3.734019    2.356063    4.950565
  H     -3.906177    2.496627    6.013598
  C     -3.851459    1.083165    4.375475
  H     -4.112300    0.228494    4.993175
  C     -3.626157    0.906276    3.007209
  H     -3.713384   -0.087229    2.577241
  C     -4.376224    1.708862   -0.115874
  C     -5.579708    2.239144    0.367678
  H     -5.613829    2.686783    1.355220
  C     -6.746257    2.188876   -0.408808
  H     -7.670800    2.605066   -0.018441
  C     -6.725737    1.601460   -1.677824
  H     -7.630349    1.558861   -2.277229
  C     -5.526509    1.064793   -2.168501
  H     -5.497133    0.603790   -3.151586
  C     -4.365479    1.120213   -1.393745
  H     -3.438122    0.714927   -1.792043
  C      2.047267   -2.692755    0.061997
  C      2.457079   -3.949835   -0.405365
  H      3.511894   -4.203578   -0.363330
  C      1.553444   -4.859419   -0.957971
  C      0.204506   -4.488643   -1.041311
  H     -0.507017   -5.176574   -1.486320
  C     -0.253362   -3.243137   -0.602619
  C     -1.737210   -2.882658   -0.718493
  H     -1.782684   -1.808654   -0.916855
  C     -2.517346   -3.115231    0.577244
  C     -3.760534   -2.477513    0.739415
  H     -4.132950   -1.822223   -0.044267
  C     -4.537458   -2.692341    1.881011
  H     -5.498352   -2.195420    1.980388
  C     -4.080371   -3.548830    2.893338
  H     -4.682538   -3.719512    3.780961
  C     -2.842811   -4.183207    2.745663
  H     -2.478062   -4.849255    3.522624
  C     -2.069519   -3.967595    1.596153
  H     -1.114741   -4.472653    1.494330
  C     -2.399098   -3.548794   -1.930933
  C     -3.213717   -4.684229   -1.812634
  H     -3.418045   -5.102180   -0.832211
  C     -3.777991   -5.282069   -2.947549
  H     -4.407464   -6.160772   -2.837376
  C     -3.538510   -4.746761   -4.218151
  H     -3.979322   -5.206033   -5.098278
  C     -2.729614   -3.608745   -4.343668
  H     -2.539442   -3.180477   -5.323689
  C     -2.164381   -3.016656   -3.210863
  H     -1.532431   -2.137972   -3.326486
  C      3.068821   -1.740399    0.685265
  H      2.656936   -0.731312    0.608791
  C      4.376312   -1.709546   -0.115989
  C      5.579792   -2.239618    0.367795
  H      5.613898   -2.686872    1.355512
  C      6.746358   -2.189622   -0.408685
  H      7.670904   -2.605639   -0.018138
  C      6.725844   -1.602701   -1.677930
  H      7.630465   -1.560315   -2.277337
  C      5.526611   -1.066256   -2.168838
  H      5.497241   -0.605648   -3.152110
  C      4.365567   -1.121395   -1.394090
  H      3.438207   -0.716299   -1.792576
  C      3.278979   -1.991006    2.182650
  C      3.157380   -3.259271    2.769912
  H      2.875235   -4.111221    2.161047
  C      3.384762   -3.442300    4.140718
  H      3.284903   -4.433185    4.574766
  C      3.733901   -2.356206    4.950505
  H      3.906015   -2.496712    6.013554
  C      3.851461   -1.083355    4.375335
  H      4.112356   -0.228667    4.992988
  C      3.626217   -0.906539    3.007049
  H      3.713547    0.086926    2.577011
  H      0.001692   -0.000010   -3.880325
  C      2.010344   -6.204778   -1.476080
  H      1.444802   -7.019450   -1.011536
  H      1.854398   -6.277616   -2.557938
  H      3.072043   -6.369004   -1.276670
  C     -2.011049    6.204551   -1.475976
  H     -1.856356    6.276876   -2.558064
  H     -3.072489    6.369094   -1.275408
  H     -1.444768    7.019294   -1.012453
138
(IPr*Me)CuH propene complex
  N     -0.205510   -0.998430    0.516005
  N      0.388920    1.075406    0.465914
  C      0.051422    0.031154   -0.358734
  C     -0.016141   -0.608554    1.842007
  C      0.353718    0.694887    1.811428
  H     -0.156664   -1.281962    2.670677
  H      0.614230    1.371264    2.608443
  CU     0.323044   -0.132753   -2.292935
  C     -0.296940   -0.397490   -4.218577
  H     -0.037743    0.537696   -4.714413
  H      1.855031   -0.106162   -2.560773
  C     -1.418344   -0.404203   -3.386251
  H     -2.020979    0.489094   -3.256532
  H     -1.869963   -1.348985   -3.094388
  C      0.263460   -1.646442   -4.869974
  H      1.342636   -1.565192   -5.023214
  H      0.073399   -2.536509   -4.262717
  H     -0.208642   -1.805302   -5.849903
  C     -0.595663   -2.321639    0.085994
  C     -1.964042   -2.625301   -0.083317
  C      0.400326   -3.283176   -0.163695
  C     -2.303872   -3.890458   -0.572483
  C      0.009892   -4.532484   -0.666019
  C     -1.331747   -4.847801   -0.893274
  H     -3.351114   -4.129881   -0.721805
  H      0.777679   -5.264929   -0.894004
  C      0.648306    2.436253    0.051920
  C     -0.433863    3.326399   -0.088484
  C      1.978891    2.879060   -0.126294
  C     -0.161369    4.672020   -0.380079
  C      2.192279    4.224463   -0.436765
  C      1.139700    5.139683   -0.560260
  H     -0.989878    5.367779   -0.463324
  H      3.210172    4.566895   -0.590768
  C     -3.052598   -1.622405    0.318691
  H     -2.718439   -0.640701   -0.029318
  C      1.864048   -3.018906    0.198594
  H      2.040749   -1.949780    0.063107
  C      3.181007    1.944259    0.040537
  H      2.843946    0.945352   -0.252287
  C     -1.892014    2.891877    0.075659
  H     -1.885012    1.856913    0.425042
  C      3.676286    1.852881    1.488076
  C      4.607138    0.851757    1.819515
  C      3.277822    2.742681    2.495629
  C      5.119719    0.739171    3.114241
  H      4.953258    0.171653    1.045370
  C      3.786869    2.633864    3.798090
  H      2.573344    3.535436    2.267006
  C      4.708849    1.631934    4.114944
  H      5.844733   -0.037556    3.341574
  H      3.465243    3.336995    4.561356
  H      5.107039    1.549739    5.121964
  C      4.317901    2.307573   -0.926058
  C      4.242900    1.875490   -2.260699
  C      5.418288    3.083578   -0.529348
  C      5.244871    2.215028   -3.175579
  H      3.398860    1.264587   -2.574962
  C      6.419932    3.428513   -1.445998
  H      5.503604    3.413934    0.501053
  C      6.337431    2.995781   -2.774657
  H      5.175467    1.865295   -4.202089
  H      7.265321    4.028680   -1.120812
  H      7.116627    3.256555   -3.485201
  C     -2.567547    3.711728    1.183781
  C     -3.320695    4.865019    0.914167
  C     -2.399981    3.324457    2.523239
  C     -3.878556    5.618324    1.954152
  H     -3.490685    5.169057   -0.113845
  C     -2.956445    4.072019    3.566251
  H     -1.834102    2.425895    2.753474
  C     -3.696946    5.227605    3.286242
  H     -4.459447    6.506937    1.723429
  H     -2.815786    3.752680    4.595141
  H     -4.132626    5.809696    4.092948
  C     -2.690761    2.895631   -1.236353
  C     -4.030051    2.465875   -1.207351
  C     -2.149033    3.277260   -2.471859
  C     -4.807308    2.431480   -2.367583
  H     -4.476843    2.164132   -0.264304
  C     -2.925830    3.250816   -3.638794
  H     -1.114723    3.593244   -2.536367
  C     -4.258456    2.831841   -3.593768
  H     -5.837066    2.090217   -2.315271
  H     -2.482323    3.551259   -4.583824
  H     -4.858703    2.808836   -4.498484
  C      2.122944   -3.319567    1.678916
  C      1.528252   -4.402908    2.345561
  C      3.001747   -2.498312    2.401962
  C      1.815431   -4.665690    3.690768
  H      0.828500   -5.042925    1.818098
  C      3.287817   -2.751507    3.747109
  H      3.457379   -1.641979    1.915560
  C      2.698023   -3.841666    4.399026
  H      1.346100   -5.511111    4.186285
  H      3.959964   -2.090276    4.286234
  H      2.916252   -4.041336    5.444075
  C      2.848051   -3.727305   -0.739685
  C      3.094301   -3.161957   -2.003366
  C      3.506936   -4.915752   -0.392693
  C      3.973053   -3.777821   -2.898862
  H      2.606303   -2.229433   -2.280569
  C      4.385340   -5.535852   -1.291585
  H      3.348882   -5.355817    0.586196
  C      4.621091   -4.970760   -2.549605
  H      4.157971   -3.323049   -3.868179
  H      4.889837   -6.454518   -1.005146
  H      5.306498   -5.447120   -3.244772
  C     -4.398372   -1.884280   -0.366140
  C     -5.404374   -2.656758    0.235681
  C     -4.639011   -1.353533   -1.643645
  C     -6.612137   -2.905918   -0.427151
  H     -5.250680   -3.058965    1.231539
  C     -5.844885   -1.597915   -2.308687
  H     -3.883252   -0.739593   -2.121155
  C     -6.837604   -2.380122   -1.704882
  H     -7.378316   -3.505490    0.056310
  H     -6.009472   -1.175742   -3.295972
  H     -7.775488   -2.570101   -2.218573
  C     -3.210498   -1.520421    1.839377
  C     -2.940656   -2.596107    2.698181
  C     -3.682928   -0.323317    2.400888
  C     -3.136368   -2.478730    4.080607
  H     -2.567131   -3.529977    2.290439
  C     -3.878282   -0.198289    3.779134
  H     -3.904846    0.521409    1.754627
  C     -3.605606   -1.279542    4.628324
  H     -2.918694   -3.323062    4.728613
  H     -4.239871    0.740632    4.188640
  H     -3.754533   -1.187155    5.700038
  C      1.418130    6.590220   -0.885458
  H      2.088972    7.037979   -0.144562
  H      1.905344    6.685044   -1.862024
  H      0.496912    7.177526   -0.907406
  C     -1.732827   -6.184366   -1.476733
  H     -2.612675   -6.591767   -0.969422
  H     -1.987491   -6.082294   -2.538163
  H     -0.921727   -6.912681   -1.398660
138
(IPr*Me)CuH + propene TS
  N     -0.137660   -1.058385    0.508395
  N      0.144843    1.085962    0.507519
  C      0.020626    0.011024   -0.342256
  C     -0.114871   -0.653228    1.844921
  C      0.064695    0.690590    1.844281
  H     -0.222601   -1.349303    2.659864
  H      0.137924    1.392143    2.658390
  CU     0.120079    0.040807   -2.227114
  C      0.387599    0.103856   -4.274185
  H      1.077300    0.887611   -4.585534
  H      1.399720   -0.344992   -3.100905
  C     -0.936987    0.561358   -3.903804
  H     -1.143000    1.626808   -3.958292
  H     -1.773988   -0.087411   -4.147366
  C      0.524543   -1.174800   -5.092927
  H      1.558913   -1.530531   -5.131759
  H     -0.092384   -1.976484   -4.675985
  H      0.176371   -0.986048   -6.116310
  C     -0.217786   -2.428923    0.064371
  C     -1.461850   -2.980385   -0.297766
  C      0.965506   -3.191571   -0.003692
  C     -1.490327   -4.301287   -0.762975
  C      0.887412   -4.502407   -0.487603
  C     -0.328233   -5.070649   -0.883440
  H     -2.442105   -4.730047   -1.058288
  H      1.801337   -5.082291   -0.573574
  C      0.217692    2.454007    0.053736
  C     -0.972554    3.201393   -0.029216
  C      1.458103    3.013725   -0.314698
  C     -0.907039    4.510086   -0.524884
  C      1.473211    4.329873   -0.789523
  C      0.302949    5.088122   -0.917662
  H     -1.828029    5.075841   -0.627470
  H      2.420632    4.765863   -1.088426
  C     -2.766433   -2.195129   -0.138341
  H     -2.518030   -1.139785   -0.281881
  C      2.296666   -2.638353    0.507401
  H      2.260490   -1.553997    0.380636
  C      2.769139    2.237440   -0.157512
  H      2.532864    1.183390   -0.328723
  C     -2.305667    2.633427    0.458981
  H     -2.237070    1.546368    0.379116
  C      3.353009    2.330662    1.257241
  C      4.415277    1.476373    1.605076
  C      2.895256    3.242347    2.218514
  C      5.002549    1.531138    2.871750
  H      4.798799    0.775431    0.867826
  C      3.480173    3.301461    3.491750
  H      2.081656    3.917725    1.977179
  C      4.535429    2.447371    3.825380
  H      5.824468    0.863288    3.114506
  H      3.109604    4.016888    4.220472
  H      4.990486    2.494875    4.810346
  C      3.795761    2.615991   -1.230881
  C      3.712056    2.017120   -2.498393
  C      4.805565    3.562883   -1.000913
  C      4.612655    2.358684   -3.511852
  H      2.942220    1.272402   -2.686355
  C      5.705994    3.911411   -2.015665
  H      4.898798    4.024365   -0.022877
  C      5.613202    3.311023   -3.276801
  H      4.538079    1.879888   -4.484390
  H      6.482029    4.645992   -1.819234
  H      6.314632    3.575524   -4.062735
  C     -2.550648    2.934039    1.941261
  C     -2.157003    4.136374    2.548763
  C     -3.217891    1.980537    2.727548
  C     -2.431767    4.383410    3.900080
  H     -1.625010    4.884342    1.970653
  C     -3.492475    2.220032    4.077238
  H     -3.516428    1.034824    2.286302
  C     -3.101961    3.427149    4.671603
  H     -2.118585    5.321425    4.350000
  H     -4.001331    1.461186    4.664808
  H     -3.310843    3.616411    5.720469
  C     -3.474503    3.042454   -0.445880
  C     -4.471196    3.941972   -0.044763
  C     -3.545808    2.485371   -1.735575
  C     -5.515946    4.285693   -0.914597
  H     -4.442451    4.371904    0.950703
  C     -4.587618    2.823831   -2.602354
  H     -2.775272    1.791487   -2.063734
  C     -5.578967    3.728740   -2.195875
  H     -6.281402    4.983910   -0.587482
  H     -4.628905    2.381242   -3.593625
  H     -6.390668    3.991018   -2.868265
  C      2.476067   -2.886940    2.008765
  C      2.019489   -4.051878    2.644450
  C      3.145165   -1.926078    2.783968
  C      2.234958   -4.255892    4.013579
  H      1.485102   -4.803892    2.073529
  C      3.360614   -2.122460    4.151190
  H      3.491372   -1.008046    2.319840
  C      2.907544   -3.292680    4.774370
  H      1.874030   -5.165502    4.485541
  H      3.872038   -1.358290    4.729520
  H      3.070436   -3.448122    5.836849
  C      3.489305   -3.116975   -0.329346
  C      3.655798   -2.588348   -1.622152
  C      4.418698   -4.056667    0.137491
  C      4.723681   -2.993073   -2.426868
  H      2.940490   -1.860809   -2.000682
  C      5.488761   -4.467102   -0.670103
  H      4.317807   -4.465554    1.137090
  C      5.646475   -3.937638   -1.954934
  H      4.840167   -2.569836   -3.420755
  H      6.200667   -5.195350   -0.291592
  H      6.478505   -4.250892   -2.578906
  C     -3.780017   -2.538420   -1.234652
  C     -4.812568   -3.468421   -1.042298
  C     -3.655801   -1.920870   -2.489040
  C     -5.696270   -3.781587   -2.083226
  H     -4.937144   -3.943865   -0.074478
  C     -4.537568   -2.227857   -3.529418
  H     -2.862977   -1.195081   -2.647050
  C     -5.562246   -3.163155   -3.331907
  H     -6.491211   -4.503268   -1.916862
  H     -4.429231   -1.736281   -4.492250
  H     -6.250470   -3.401158   -4.137727
  C     -3.367946   -2.312561    1.267440
  C     -2.916724   -3.234046    2.222383
  C     -4.435946   -1.465196    1.615073
  C     -3.513671   -3.309409    3.489249
  H     -2.098824   -3.904260    1.981410
  C     -5.034567   -1.535728    2.875588
  H     -4.814757   -0.757107    0.882325
  C     -4.573999   -2.461765    3.822929
  H     -3.147969   -4.032182    4.213140
  H     -5.860448   -0.872725    3.118209
  H     -5.037854   -2.521464    4.803101
  C      0.352476    6.488520   -1.487074
  H     -0.563438    7.041917   -1.264901
  H      1.201014    7.050660   -1.085361
  H      0.467855    6.458848   -2.576802
  C     -0.381624   -6.472995   -1.447656
  H     -1.352944   -6.939678   -1.262889
  H     -0.224129   -6.458036   -2.532686
  H      0.395407   -7.107814   -1.012726
138
(IPr*Me)CuH + propene product
  CU    -0.047963    0.041882   -2.134248
  C      0.032382   -0.009850   -0.214204
  C      0.226459   -0.757507    1.935794
  H      0.371638   -1.482212    2.719702
  C      0.021399    0.584200    1.991549
  H     -0.055249    1.251600    2.833825
  C     -1.750626    2.817492    0.426516
  C      0.509436   -2.427643    0.078861
  N      0.233701   -1.103504    0.586504
  N     -0.098893    1.024357    0.675301
  C     -0.421747    2.378658    0.289833
  C     -2.068366    4.119330    0.013765
  H     -3.100891    4.449136    0.076449
  C     -1.102185    4.981459   -0.508815
  C      0.215452    4.516337   -0.615065
  H      0.974944    5.168875   -1.033387
  C      0.580502    3.222135   -0.233173
  C      2.033892    2.759968   -0.368091
  H      2.001874    1.691479   -0.597493
  C      2.834282    2.900213    0.928928
  C      4.433045    3.156768    3.247453
  H      5.048851    3.259254    4.136172
  C      2.438760    3.732493    1.985264
  H      1.511672    4.291097    1.912410
  C      3.229703    3.860248    3.135924
  H      2.905188    4.512057    3.942219
  C      4.838000    2.319689    2.197430
  H      5.772134    1.769613    2.268668
  C      4.043603    2.192689    1.054671
  H      4.375664    1.551696    0.241414
  C      2.735190    3.415664   -1.563771
  C      3.634758    4.481485   -1.418492
  H      3.879993    4.850140   -0.427801
  C      4.231293    5.072435   -2.540540
  H      4.926680    5.896904   -2.409680
  C      3.939155    4.600002   -3.824919
  H      4.404695    5.054035   -4.694901
  C      3.044236    3.531892   -3.977797
  H      2.811748    3.153782   -4.969306
  C      2.447748    2.947646   -2.857285
  H      1.748594    2.125332   -2.988341
  C     -2.832000    1.922941    1.033429
  H     -2.499133    0.889458    0.912900
  C     -2.993967    2.134047    2.542837
  C     -2.789884    3.373573    3.167602
  H     -2.473174    4.228645    2.580462
  C     -2.978798    3.523353    4.548109
  H     -2.815190    4.492357    5.011237
  C     -3.371406    2.431750    5.330391
  H     -3.513907    2.546335    6.400917
  C     -3.570998    1.187108    4.717698
  H     -3.865863    0.327624    5.313003
  C     -3.383363    1.043839    3.339797
  H     -3.533810    0.071048    2.881259
  C     -4.152436    2.020442    0.259447
  C     -5.303927    2.618931    0.787922
  H     -5.286512    3.029477    1.791849
  C     -6.485256    2.683984    0.035316
  H     -7.369067    3.151530    0.460349
  C     -6.531771    2.145200   -1.254423
  H     -7.448102    2.191655   -1.835463
  C     -5.385130    1.540913   -1.789932
  H     -5.408761    1.116683   -2.789577
  C     -4.208849    1.481740   -1.039058
  H     -3.321766    1.023826   -1.470505
  C      1.841304   -2.877739    0.063876
  C      2.109863   -4.146662   -0.468715
  H      3.140999   -4.482429   -0.522635
  C      1.093550   -4.966035   -0.964638
  C     -0.224336   -4.491951   -0.918222
  H     -1.023704   -5.110412   -1.313558
  C     -0.542806   -3.228426   -0.412205
  C     -1.998555   -2.755494   -0.381874
  H     -1.977907   -1.671667   -0.522838
  C     -2.685105   -3.002823    0.963691
  C     -3.876778   -2.311805    1.249110
  H     -4.276161   -1.610190    0.520575
  C     -4.569338   -2.530756    2.443028
  H     -5.491687   -1.990901    2.638141
  C     -4.077445   -3.446112    3.385073
  H     -4.614018   -3.620120    4.313169
  C     -2.890822   -4.134562    3.114447
  H     -2.499705   -4.846579    3.835798
  C     -2.202225   -3.914084    1.913077
  H     -1.286873   -4.462051    1.716457
  C     -2.806236   -3.306615   -1.563312
  C     -3.696932   -4.381466   -1.430538
  H     -3.856079   -4.834162   -0.457225
  C     -4.395640   -4.873326   -2.541294
  H     -5.082804   -5.706136   -2.420139
  C     -4.215674   -4.291319   -3.801110
  H     -4.760601   -4.668274   -4.661777
  C     -3.329976   -3.213835   -3.940951
  H     -3.183945   -2.751129   -4.912808
  C     -2.631572   -2.728431   -2.832197
  H     -1.938467   -1.899678   -2.954985
  C      2.979549   -2.030647    0.633371
  H      2.643717   -0.991190    0.621006
  C      4.221953   -2.069484   -0.264946
  C      5.412173   -2.708838    0.106457
  H      5.484168   -3.195780    1.073150
  C      6.518133   -2.717128   -0.755539
  H      7.433442   -3.217508   -0.451878
  C      6.449750   -2.079804   -1.998538
  H      7.308012   -2.082182   -2.663990
  C      5.263683   -1.434058   -2.376795
  H      5.198697   -0.932935   -3.338334
  C      4.162412   -1.431761   -1.517661
  H      3.242936   -0.940977   -1.828413
  C      3.278658   -2.352885    2.101593
  C      3.119492   -3.633753    2.651458
  H      2.739838   -4.442158    2.036249
  C      3.433992   -3.884719    3.993883
  H      3.303357   -4.884250    4.398970
  C      3.909369   -2.854849    4.813047
  H      4.149196   -3.047900    5.854526
  C      4.064864   -1.569578    4.276058
  H      4.422834   -0.757061    4.901943
  C      3.752089   -1.325413    2.935616
  H      3.869819   -0.322385    2.536504
  C     -0.128757    0.062078   -4.073978
  C     -1.325080    0.798698   -4.716105
  H     -0.119033   -0.977701   -4.443657
  H      0.799859    0.501387   -4.477466
  C     -1.326472    0.773716   -6.256898
  H     -2.270549    0.362963   -4.362039
  H     -1.343367    1.845704   -4.384227
  H     -2.191800    1.302048   -6.678615
  H     -0.418956    1.245200   -6.653542
  H     -1.345531   -0.257802   -6.630034
  C      1.398409   -6.323230   -1.558263
  H      0.782757   -7.103223   -1.098347
  H      1.185233   -6.333204   -2.632909
  H      2.448821   -6.591322   -1.421345
  C     -1.460856    6.376589   -0.969475
  H     -0.823735    7.126982   -0.489737
  H     -1.320844    6.476192   -2.051466
  H     -2.502241    6.616184   -0.741330
136
(IPr*Me)CuH HCOMe complex
  N     -0.037292   -1.009620    0.632880
  N     -0.182501    1.132357    0.449945
  C     -0.032700   -0.003871   -0.298490
  C     -0.192282   -0.510484    1.924413
  C     -0.281217    0.838129    1.810570
  H     -0.222354   -1.148424    2.791869
  H     -0.424971    1.601814    2.556759
  CU    -0.101060   -0.243872   -2.258313
  O      1.402251   -1.331447   -2.933758
  C      0.599636   -1.094341   -3.926461
  H     -0.124022   -1.878210   -4.201312
  H     -1.349786    0.306196   -2.930939
  C      0.994172   -0.158857   -5.052076
  H      1.622406   -0.711122   -5.766130
  H      0.109097    0.204701   -5.580785
  H      1.572829    0.686003   -4.674753
  C     -0.231067    2.480905   -0.066806
  C     -1.488053    3.093115   -0.259976
  C      0.965230    3.180640   -0.301231
  C     -1.520011    4.408959   -0.726296
  C      0.878337    4.515438   -0.728817
  C     -0.347661    5.139803   -0.962053
  H     -2.483907    4.875014   -0.906843
  H      1.794689    5.078782   -0.872958
  C      0.132162   -2.413848    0.329833
  C      1.432854   -2.962081    0.342047
  C     -0.993854   -3.207025    0.048104
  C      1.577723   -4.324877    0.073708
  C     -0.793442   -4.569874   -0.216801
  C      0.478545   -5.144951   -0.212246
  H      2.575904   -4.750533    0.062829
  H     -1.653237   -5.187337   -0.453518
  C     -2.788717    2.369020    0.092776
  H     -2.610657    1.302584   -0.066246
  C     -2.416701   -2.640207    0.061368
  H     -2.333239   -1.566717   -0.129881
  C      2.658563   -2.104839    0.671633
  H      2.474772   -1.119360    0.234872
  C      2.341347    2.553967   -0.073864
  H      2.178226    1.583129    0.398870
  C      3.140226    3.388910    0.937423
  C      4.103277    4.328993    0.541501
  C      2.882318    3.234997    2.309687
  C      4.780196    5.105428    1.490353
  H      4.340050    4.444486   -0.511373
  C      3.557229    4.005492    3.261581
  H      2.148316    2.503774    2.638151
  C      4.509435    4.949458    2.854809
  H      5.523943    5.826878    1.163758
  H      3.343792    3.869558    4.318148
  H      5.037702    5.548266    3.590872
  C      3.135189    2.274784   -1.356932
  C      4.290789    1.479432   -1.256787
  C      2.785556    2.773666   -2.618893
  C      5.081939    1.203413   -2.373436
  H      4.582839    1.074880   -0.291482
  C      3.582843    2.509938   -3.741893
  H      1.886117    3.365534   -2.739614
  C      4.734979    1.728029   -3.625841
  H      5.960668    0.574363   -2.267827
  H      3.294916    2.912549   -4.709040
  H      5.347453    1.518418   -4.497761
  C      2.831915   -1.892087    2.177158
  C      2.452991   -2.857948    3.121526
  C      3.424779   -0.706921    2.642217
  C      2.658165   -2.645407    4.491144
  H      1.991975   -3.782160    2.787957
  C      3.631453   -0.486915    4.007120
  H      3.733352    0.053820    1.930554
  C      3.247447   -1.458488    4.941413
  H      2.358236   -3.407098    5.205521
  H      4.089757    0.440132    4.339744
  H      3.405076   -1.292186    6.002915
  C      3.936181   -2.625023   -0.000727
  C      4.070948   -2.476859   -1.393355
  C      4.967737   -3.247842    0.716108
  C      5.212703   -2.947729   -2.047460
  H      3.276733   -2.004527   -1.964719
  C      6.111898   -3.721512    0.058911
  H      4.887781   -3.361898    1.791749
  C      6.239440   -3.573973   -1.326106
  H      5.301555   -2.825232   -3.123482
  H      6.901826   -4.201114    0.630245
  H      7.126235   -3.938520   -1.836811
  C     -3.938642    2.744926   -0.849512
  C     -5.000654    3.572752   -0.459616
  C     -3.921347    2.240660   -2.162420
  C     -6.022454    3.898442   -1.362566
  H     -5.040799    3.959672    0.553017
  C     -4.940813    2.562021   -3.062543
  H     -3.101674    1.599105   -2.479309
  C     -5.997296    3.395218   -2.667366
  H     -6.839165    4.539933   -1.043290
  H     -4.913805    2.159856   -4.071506
  H     -6.791449    3.642848   -3.365827
  C     -3.149212    2.532079    1.572876
  C     -2.876461    3.705023    2.293731
  C     -3.795509    1.478546    2.238911
  C     -3.245587    3.823711    3.640154
  H     -2.363072    4.529014    1.809383
  C     -4.162816    1.588954    3.583024
  H     -4.003308    0.554974    1.707865
  C     -3.891085    2.766591    4.291884
  H     -3.024015    4.740315    4.179726
  H     -4.647590    0.751845    4.076929
  H     -4.171694    2.856069    5.337253
  C     -3.111440   -2.782159    1.422490
  C     -2.544787   -3.464162    2.507978
  C     -4.378028   -2.194531    1.597954
  C     -3.220481   -3.558139    3.733589
  H     -1.574720   -3.936909    2.400568
  C     -5.055784   -2.284086    2.816182
  H     -4.847017   -1.680911    0.762703
  C     -4.477485   -2.968812    3.895145
  H     -2.762685   -4.095215    4.559549
  H     -6.035317   -1.826300    2.923076
  H     -5.002665   -3.044433    4.842753
  C     -3.259484   -3.202414   -1.089841
  C     -4.108084   -4.308219   -0.924524
  C     -3.164498   -2.610990   -2.359893
  C     -4.839096   -4.818785   -2.004416
  H     -4.212417   -4.766507    0.054163
  C     -3.897638   -3.115280   -3.438598
  H     -2.522410   -1.745759   -2.508222
  C     -4.736451   -4.224200   -3.267756
  H     -5.492141   -5.674608   -1.857494
  H     -3.818410   -2.638948   -4.411800
  H     -5.308030   -4.614310   -4.104921
  C     -0.419630    6.565749   -1.461087
  H     -0.783719    6.598099   -2.494288
  H     -1.109492    7.162894   -0.856250
  H      0.561194    7.046770   -1.434348
  C      0.676961   -6.609704   -0.532090
  H      1.139975   -6.730592   -1.518068
  H      1.337437   -7.089132    0.197379
  H     -0.273986   -7.147977   -0.540308
136
(IPr*Me)CuH + HCOMe TS
  N     -0.060497    1.125413    0.494543
  N      0.116857   -1.025770    0.584365
  C      0.012069    0.013271   -0.301663
  C      0.001095    0.783946    1.845392
  C      0.114105   -0.567954    1.901881
  H     -0.039274    1.521558    2.629392
  H      0.184585   -1.235082    2.744731
  CU    -0.037316   -0.070370   -2.197934
  O     -1.722171   -0.483070   -3.306382
  C     -0.736106   -0.322633   -4.152722
  H     -0.706746    0.625466   -4.711343
  H      0.854422    0.072724   -3.470717
  C     -0.264094   -1.522614   -4.962152
  H     -1.058733   -1.782757   -5.673756
  H      0.649236   -1.291523   -5.518258
  H     -0.089583   -2.388005   -4.318698
  C      0.136839   -2.414738    0.185328
  C      1.347099   -3.016478   -0.207301
  C     -1.075981   -3.133511    0.177162
  C      1.315443   -4.357011   -0.615049
  C     -1.056544   -4.464336   -0.252186
  C      0.127338   -5.092545   -0.655829
  H      2.240349   -4.826600   -0.932367
  H     -1.993562   -5.011573   -0.294265
  C     -0.073347    2.473470   -0.026890
  C     -1.287388    3.063860   -0.437039
  C      1.150193    3.158107   -0.142434
  C     -1.237415    4.349408   -0.985268
  C      1.147352    4.438943   -0.711361
  C     -0.032853    5.046883   -1.144535
  H     -2.161555    4.808499   -1.319426
  H      2.093921    4.954666   -0.840596
  C      2.678907   -2.262356   -0.163452
  H      2.451508   -1.209504   -0.351575
  C      2.454988    2.556358    0.379824
  H      2.333217    1.471013    0.372555
  C     -2.633409    2.355300   -0.251511
  H     -2.453242    1.287297   -0.401952
  C     -2.379197   -2.506305    0.673454
  H     -2.299513   -1.429365    0.507466
  C     -2.559790   -2.690575    2.183782
  C     -2.151477   -3.850338    2.860536
  C     -3.179391   -1.672227    2.926149
  C     -2.365080   -3.992878    4.237685
  H     -1.656810   -4.647100    2.315237
  C     -3.392875   -1.807242    4.301168
  H     -3.489292   -0.758322    2.429408
  C     -2.987691   -2.972316    4.965608
  H     -2.042105   -4.899720    4.741374
  H     -3.866250   -1.000143    4.852967
  H     -3.149501   -3.080382    6.034112
  C     -3.593112   -2.964019   -0.146000
  C     -4.585035   -3.805237    0.376625
  C     -3.712951   -2.516748   -1.475058
  C     -5.675750   -4.200507   -0.410754
  H     -4.516983   -4.149438    1.402990
  C     -4.802450   -2.908005   -2.258026
  H     -2.955725   -1.870845   -1.913641
  C     -5.789498   -3.753253   -1.730975
  H     -6.436491   -4.851820    0.010660
  H     -4.880236   -2.548380   -3.280088
  H     -6.636894   -4.054057   -2.340455
  C     -3.194068    2.509907    1.167910
  C     -2.691103    3.431698    2.096585
  C     -4.287949    1.712072    1.549793
  C     -3.261955    3.554769    3.371677
  H     -1.853773    4.066705    1.827785
  C     -4.861510    1.830994    2.818301
  H     -4.707298    1.006743    0.836671
  C     -4.348667    2.755979    3.739547
  H     -2.856848    4.277487    4.074414
  H     -5.709148    1.206808    3.087397
  H     -4.793590    2.853623    4.725459
  C     -3.659858    2.759952   -1.315907
  C     -3.673552    2.088792   -2.549781
  C     -4.578316    3.799764   -1.100148
  C     -4.584166    2.459214   -3.545952
  H     -2.984855    1.267299   -2.738176
  C     -5.485280    4.173854   -2.099085
  H     -4.596545    4.313801   -0.143983
  C     -5.490922    3.504620   -3.329076
  H     -4.588798    1.923441   -4.491144
  H     -6.190139    4.979839   -1.914398
  H     -6.198606    3.787495   -4.103148
  C      3.615275   -2.694094   -1.298508
  C      4.661192   -3.608197   -1.103105
  C      3.402452   -2.180411   -2.588638
  C      5.473584   -4.006721   -2.172790
  H      4.851260   -4.006321   -0.111538
  C      4.213696   -2.573169   -3.656874
  H      2.596981   -1.469704   -2.758145
  C      5.253525   -3.490797   -3.454989
  H      6.279698   -4.715032   -2.002836
  H      4.037156   -2.162354   -4.647105
  H      5.885839   -3.794872   -4.284076
  C      3.357730   -2.321159    1.209411
  C      2.960920   -3.202620    2.224467
  C      4.445380   -1.464717    1.460334
  C      3.630802   -3.231262    3.456178
  H      2.128818   -3.877957    2.057623
  C      5.117425   -1.489873    2.685218
  H      4.780439   -0.785145    0.680589
  C      4.711395   -2.376554    3.693210
  H      3.306733   -3.923632    4.228039
  H      5.957295   -0.821444    2.853330
  H      5.232453   -2.400655    4.645778
  C      2.723231    2.938407    1.839336
  C      2.382364    4.190582    2.373508
  C      3.357201    2.008247    2.679581
  C      2.676200    4.508481    3.705890
  H      1.876966    4.922898    1.753204
  C      3.650725    2.318860    4.010758
  H      3.616238    1.026639    2.295166
  C      3.312867    3.574915    4.531626
  H      2.403893    5.484110    4.098693
  H      4.134399    1.578368    4.641430
  H      3.536737    3.819441    5.565848
  C      3.636720    2.844555   -0.554295
  C      4.689443    3.702597   -0.209371
  C      3.663514    2.214461   -1.812054
  C      5.745677    3.933325   -1.102403
  H      4.694710    4.188184    0.760551
  C      4.716863    2.439353   -2.701185
  H      2.850088    1.552641   -2.100791
  C      5.764731    3.302985   -2.350563
  H      6.554434    4.601047   -0.818764
  H      4.723713    1.939551   -3.665683
  H      6.585466    3.477110   -3.040274
  C      0.111360   -6.523701   -1.144820
  H     -0.480426   -7.163344   -0.482624
  H     -0.337110   -6.586248   -2.142987
  H      1.122117   -6.934393   -1.206263
  C     -0.020723    6.417705   -1.783431
  H     -0.286914    6.353332   -2.844403
  H     -0.748225    7.082653   -1.306752
  H      0.965942    6.881917   -1.712314
136
(IPr*Me)CuH + HCOMe product
  CU     0.191403    0.070438   -2.052014
  C      0.011152    0.020542   -0.195891
  C     -0.284832    0.643001    1.976995
  H     -0.521254    1.308676    2.790139
  C      0.082316   -0.664578    1.977864
  H      0.237055   -1.353260    2.791669
  C      2.082579   -2.642875    0.341974
  C     -0.792177    2.339629    0.190940
  N     -0.330707    1.047138    0.644189
  N      0.261956   -1.030115    0.645568
  C      0.722114   -2.321409    0.192702
  C      2.528979   -3.882928   -0.136729
  H      3.585351   -4.121915   -0.060887
  C      1.661027   -4.793115   -0.743919
  C      0.309816   -4.442363   -0.867823
  H     -0.373662   -5.131072   -1.354068
  C     -0.183721   -3.214571   -0.417490
  C     -1.668922   -2.875851   -0.572880
  H     -1.730047   -1.793324   -0.706920
  C     -2.495570   -3.200458    0.673826
  C     -4.134915   -3.785763    2.902130
  H     -4.765843   -4.014184    3.756142
  C     -2.060612   -4.082301    1.672763
  H     -1.085427   -4.550423    1.590507
  C     -2.872067   -4.373453    2.778636
  H     -2.516360   -5.061011    3.540881
  C     -4.579564   -2.900150    1.909444
  H     -5.559463   -2.438239    1.990377
  C     -3.765378   -2.610747    0.811292
  H     -4.127920   -1.933002    0.042268
  C     -2.265992   -3.476897   -1.850556
  C     -3.037790   -4.647770   -1.839965
  H     -3.255483   -5.141730   -0.898390
  C     -3.543484   -5.182808   -3.032104
  H     -4.140373   -6.090244   -3.005300
  C     -3.288318   -4.548122   -4.253085
  H     -3.683954   -4.958930   -5.177439
  C     -2.523066   -3.374029   -4.271495
  H     -2.322305   -2.868694   -5.211751
  C     -2.016177   -2.845237   -3.081178
  H     -1.421956   -1.934444   -3.112081
  C      3.062701   -1.686017    1.021870
  H      2.637029   -0.682567    0.946929
  C      3.217386   -1.960860    2.521590
  C      3.095807   -3.241919    3.080426
  H      2.854142   -4.087257    2.445427
  C      3.271381   -3.446527    4.455754
  H      3.172692   -4.446959    4.867594
  C      3.567445   -2.369658    5.298347
  H      3.699357   -2.526939    6.364782
  C      3.684365   -1.084371    4.751405
  H      3.904510   -0.237042    5.394538
  C      3.511195   -0.885853    3.378526
  H      3.597450    0.116705    2.969826
  C      4.399472   -1.619421    0.273301
  C      5.588406   -2.153928    0.787057
  H      5.589157   -2.628951    1.762368
  C      6.782927   -2.072092    0.057261
  H      7.695880   -2.491665    0.470584
  C      6.804956   -1.448468   -1.194377
  H      7.731156   -1.381223   -1.757427
  C      5.620512   -0.906897   -1.714600
  H      5.624928   -0.416847   -2.684004
  C      4.431744   -0.993581   -0.986326
  H      3.516763   -0.581817   -1.405919
  C     -2.167249    2.624415    0.270559
  C     -2.617488    3.869578   -0.191524
  H     -3.682112    4.080981   -0.168034
  C     -1.740228    4.819919   -0.716731
  C     -0.376735    4.502328   -0.779553
  H      0.314870    5.221427   -1.205748
  C      0.123097    3.272395   -0.343235
  C      1.622045    2.970839   -0.440623
  H      1.711049    1.910488   -0.692438
  C      2.360233    3.162248    0.885315
  C      3.608178    2.537684    1.060023
  H      4.013373    1.918235    0.263662
  C      4.349360    2.722201    2.230331
  H      5.315334    2.237123    2.338684
  C      3.850535    3.534122    3.259507
  H      4.424961    3.681622    4.169405
  C      2.607571    4.155112    3.099447
  H      2.211075    4.787481    3.888936
  C      1.870629    3.970149    1.921234
  H      0.911419    4.465004    1.809816
  C      2.290422    3.721525   -1.599727
  C      3.053164    4.880940   -1.395074
  H      3.209819    5.253164   -0.387797
  C      3.626217    5.562514   -2.476800
  H      4.214945    6.458308   -2.299254
  C      3.446568    5.088080   -3.781038
  H      3.893205    5.612214   -4.621196
  C      2.689995    3.927178   -3.991878
  H      2.545918    3.546087   -4.998848
  C      2.115131    3.248358   -2.912929
  H      1.529082    2.351422   -3.108435
  C     -3.166281    1.624026    0.855082
  H     -2.714163    0.632489    0.775021
  C     -4.451332    1.555433    0.020433
  C     -5.681732    2.049182    0.474316
  H     -5.753950    2.491960    1.462023
  C     -6.825952    1.968661   -0.332045
  H     -7.771695    2.356982    0.035567
  C     -6.756093    1.386942   -1.602001
  H     -7.643352    1.321179   -2.224762
  C     -5.529912    0.886648   -2.063302
  H     -5.461931    0.430882   -3.046888
  C     -4.391391    0.972251   -1.258344
  H     -3.442974    0.595512   -1.634054
  C     -3.426885    1.842180    2.349587
  C     -3.341505    3.099755    2.965021
  H     -3.053899    3.967602    2.381659
  C     -3.612944    3.251877    4.331783
  H     -3.540718    4.235102    4.788125
  C     -3.970682    2.145015    5.108747
  H     -4.176979    2.261528    6.168593
  C     -4.052677    0.882398    4.505127
  H     -4.320122    0.012055    5.097586
  C     -3.783681    0.736384    3.141294
  H     -3.844157   -0.249325    2.688971
  C      0.986843   -0.593911   -4.734402
  C      0.790656   -0.100144   -6.173216
  H      2.072231   -0.689401   -4.542753
  H      0.574944   -1.617332   -4.657151
  H      1.262439   -0.782216   -6.892490
  H     -0.277113   -0.026185   -6.406973
  H      1.230727    0.895609   -6.296252
  O      0.377090    0.291258   -3.825982
  C     -2.239571    6.151847   -1.230010
  H     -1.714441    6.982739   -0.747157
  H     -2.066478    6.241688   -2.307945
  H     -3.310329    6.272877   -1.048944
  C      2.160441   -6.116399   -1.279386
  H      1.562864   -6.949380   -0.894839
  H      2.089871   -6.143890   -2.372427
  H      3.204071   -6.288897   -1.005540
262
(IPr*OMe)CuH eclipsed dimer
  CU     1.181314   -0.022900    0.005610
  H     -0.008900   -0.501635    1.141674
  H     -0.004137    0.458164   -1.135205
  CU    -1.195212   -0.018637    0.004220
  N      3.973099   -1.066202   -0.256707
  N      3.970040    1.013959    0.317244
  N     -3.994451   -0.936481   -0.526669
  N     -3.976689    0.938814    0.540851
  C      3.111347   -0.024910    0.020477
  C      5.309173   -0.679811   -0.138529
  C      5.307364    0.623425    0.229267
  C      3.541406   -2.415727   -0.516874
  C      3.558754   -3.351194    0.531094
  C      3.050571   -4.639841    0.304856
  C      2.573979   -4.993126   -0.961283
  C      2.635763   -4.071713   -2.017213
  C      3.117430   -2.782111   -1.814009
  C      4.236030   -3.010937    1.859778
  C      5.715758   -3.425552    1.868963
  C      6.616445   -2.670450    2.639739
  C      7.969041   -3.013592    2.714831
  C      8.453341   -4.127060    2.014505
  C      7.568575   -4.881457    1.236864
  C      6.213723   -4.530439    1.162639
  C      3.495315   -3.505971    3.103455
  C      2.503624   -2.687746    3.670957
  C      1.853886   -3.060281    4.851254
  C      2.171027   -4.272366    5.477495
  C      3.143381   -5.104177    4.910023
  C      3.806253   -4.718298    3.737883
  C      3.267330   -1.808735   -2.985232
  C      4.718851   -1.694548   -3.467866
  C      5.688489   -2.672732   -3.206716
  C      6.985903   -2.557603   -3.724989
  C      7.334371   -1.460865   -4.519535
  C      6.371901   -0.477078   -4.788403
  C      5.082006   -0.594131   -4.264268
  C      2.326701   -2.105022   -4.155565
  C      2.732584   -2.884691   -5.250819
  C      1.865162   -3.120155   -6.323461
  C      0.577989   -2.570046   -6.318594
  C      0.161984   -1.799195   -5.226195
  C      1.027370   -1.573336   -4.150555
  C      3.535559    2.366321    0.555255
  C      3.073816    2.743595    1.836090
  C      2.583170    4.034511    2.011158
  C      2.552008    4.944553    0.945486
  C      3.070209    4.583450   -0.300888
  C      3.585288    3.292814   -0.499780
  C      3.186228    1.781828    3.022000
  C      4.626804    1.645247    3.529709
  C      5.616752    2.607079    3.284155
  C      6.901566    2.474331    3.828861
  C      7.216732    1.375946    4.634990
  C      6.233652    0.408655    4.888719
  C      4.956559    0.543233    4.338153
  C      2.235710    2.120694    4.172054
  C      2.632709    2.942711    5.239291
  C      1.745823    3.242725    6.279331
  C      0.449643    2.714807    6.271138
  C      0.047875    1.891832    5.213112
  C      0.931724    1.601823    4.168415
  C      4.296578    2.940955   -1.807309
  C      3.577519    3.413592   -3.072427
  C      2.592257    2.586848   -3.639042
  C      1.960953    2.937904   -4.835757
  C      2.290337    4.137385   -5.480023
  C      3.256181    4.977766   -4.914007
  C      3.900832    4.612872   -3.724959
  C      5.773095    3.365981   -1.789192
  C      6.694418    2.609587   -2.533965
  C      8.046202    2.960317   -2.583617
  C      8.509023    4.082777   -1.883132
  C      7.603676    4.838376   -1.130868
  C      6.249618    4.479830   -1.082246
  C     -3.125843   -0.006670    0.006157
  C     -5.316615    0.603477    0.340210
  C     -5.327878   -0.577265   -0.323122
  C     -3.527042    2.061750    1.322644
  C     -3.048980    3.218160    0.682093
  C     -2.517900    4.253275    1.461340
  C     -2.479643    4.141650    2.855913
  C     -3.033311    3.017958    3.483833
  C     -3.572931    1.975821    2.731188
  C     -3.189397    3.376788   -0.834344
  C     -4.636933    3.656727   -1.258734
  C     -5.599727    4.179123   -0.383740
  C     -6.891697    4.484713   -0.833501
  C     -7.241533    4.276099   -2.171374
  C     -6.286054    3.754934   -3.055508
  C     -5.001315    3.447121   -2.600344
  C     -2.242455    4.412255   -1.445498
  C     -2.636272    5.746264   -1.643402
  C     -1.771768    6.667645   -2.245032
  C     -0.499060    6.263759   -2.666011
  C     -0.093684    4.939316   -2.461564
  C     -0.955943    4.022542   -1.850190
  C     -4.298860    0.817587    3.416757
  C     -3.575899    0.261569    4.645360
  C     -2.584702   -0.717507    4.460229
  C     -1.938840   -1.301172    5.553647
  C     -2.260855   -0.901916    6.857059
  C     -3.233889    0.085064    7.051654
  C     -3.891874    0.655033    5.954222
  C     -5.767864    1.157519    3.710113
  C     -6.211190    2.449174    4.031309
  C     -7.558815    2.694726    4.327228
  C     -8.490999    1.651920    4.298983
  C     -8.061138    0.359487    3.968374
  C     -6.715076    0.119693    3.678083
  C     -3.570476   -2.073879   -1.302082
  C     -3.144127   -3.252066   -0.648736
  C     -2.667682   -4.306150   -1.422129
  C     -2.612140   -4.207026   -2.820397
  C     -3.090313   -3.059742   -3.460776
  C     -3.594612   -1.990475   -2.704029
  C     -3.283857   -3.392303    0.868755
  C     -2.353039   -4.442519    1.479237
  C     -1.048895   -4.078814    1.850424
  C     -0.192504   -5.010810    2.446222
  C     -0.622678   -6.324411    2.669609
  C     -1.914992   -6.701075    2.285473
  C     -2.773260   -5.764456    1.698602
  C     -4.735175   -3.634432    1.301369
  C     -5.711165   -4.151037    0.437675
  C     -7.008464   -4.420162    0.895406
  C     -7.350328   -4.180253    2.230109
  C     -6.381385   -3.665000    3.103076
  C     -5.091368   -3.393457    2.639928
  C     -4.273518   -0.807178   -3.395687
  C     -5.752350   -1.093652   -3.699844
  C     -6.248858   -2.373120   -3.989638
  C     -7.602986   -2.568240   -4.293876
  C     -8.488664   -1.485633   -4.305790
  C     -8.006035   -0.204417   -4.005293
  C     -6.654104   -0.015547   -3.706068
  C     -3.530529   -0.266980   -4.619165
  C     -3.843257   -0.659019   -5.929606
  C     -3.177801   -0.093423   -7.024880
  C     -2.200997    0.889422   -6.826694
  C     -1.881817    1.287087   -5.522067
  C     -2.534086    0.706097   -4.430758
  H     -5.507654    3.274314    4.043398
  H     -7.879113    3.702764    4.575598
  H     -9.536256    1.842988    4.523844
  H     -8.774607   -0.458859    3.929375
  H     -6.399246   -0.884488    3.412491
  H     -4.672752    1.389823    6.122088
  H     -3.493216    0.400137    8.058527
  H     -1.760862   -1.353214    7.708912
  H     -1.192200   -2.071305    5.385717
  H     -2.306909   -1.017660    3.452824
  H     -4.325367   -0.007178    2.703684
  H     -3.013219    2.968927    4.566293
  H     -2.129686    5.132191    0.965206
  H     -2.909107    2.415457   -1.273437
  H     -3.633010    6.062036   -1.352655
  H     -2.099188    7.691820   -2.402369
  H      0.163253    6.968160   -3.161703
  H      0.885899    4.614262   -2.793011
  H     -0.629886    2.995939   -1.695403
  H     -5.344969    4.353167    0.656348
  H     -7.622116    4.887163   -0.137235
  H     -8.240922    4.516731   -2.521848
  H     -4.265241    3.060396   -3.300611
  H     -6.541616    3.594491   -4.099315
  H     -6.124880    1.225368    0.686398
  H     -6.147681   -1.185150   -0.667127
  H      6.124245   -1.359962   -0.319848
  H      6.120439    1.300077    0.431446
  H     -6.297899    0.980409   -3.461836
  H     -8.683645    0.644660   -3.995172
  H     -9.539039   -1.637382   -4.536548
  H     -7.965259   -3.568318   -4.515335
  H     -5.582779   -3.228405   -3.966995
  H     -4.276709    0.015509   -2.680084
  H     -2.258818    1.004972   -3.422355
  H     -1.131921    2.053546   -5.351388
  H     -1.697074    1.339632   -7.676819
  H     -3.437229   -0.404784   -8.032943
  H     -4.633139   -1.383822   -6.100327
  H     -3.067873   -2.974006   -4.539602
  H     -2.316027   -5.218695   -0.956589
  H     -2.980529   -2.433319    1.297799
  H     -3.782285   -6.060590    1.430783
  H     -2.260657   -7.717044    2.455964
  H      0.037058   -7.041706    3.149971
  H      0.802526   -4.706290    2.750158
  H     -0.703232   -3.061279    1.679696
  H     -4.345366   -3.010772    3.331768
  H     -6.630567   -3.480669    4.144425
  H     -8.353721   -4.393186    2.587055
  H     -5.461465   -4.351493   -0.598857
  H     -7.748988   -4.820040    0.208348
  H      3.737381   -3.293590   -5.278383
  H      2.199642   -3.718819   -7.166359
  H     -0.088985   -2.728880   -7.161462
  H     -0.829362   -1.360631   -5.217410
  H      0.691742   -0.975833   -3.305259
  H      2.979838   -0.823333   -2.608351
  H      5.433654   -3.535192   -2.600119
  H      7.721292   -3.327612   -3.509193
  H      8.337659   -1.373635   -4.926184
  H      6.626090    0.376535   -5.410749
  H      4.340623    0.166391   -4.495697
  H      2.285877   -4.383848   -2.993570
  H      3.023653   -5.344134    1.126366
  H      4.236105   -1.923790    1.944227
  H      5.548215   -5.117504    0.539530
  H      7.932057   -5.741660    0.681529
  H      9.504208   -4.396044    2.068343
  H      8.645666   -2.408366    3.311534
  H      6.258968   -1.797514    3.177029
  H      4.593060   -5.349396    3.336575
  H      3.401381   -6.043552    5.391112
  H      1.668817   -4.563929    6.395134
  H      1.107781   -2.400155    5.282810
  H      2.230918   -1.756013    3.181548
  H      0.605008    0.969207    3.345568
  H     -0.949484    1.467988    5.204119
  H     -0.238331    2.937739    7.081417
  H      2.070123    3.879158    7.098211
  H      3.642673    3.338985    5.268219
  H      2.882984    0.797725    2.653694
  H      4.198592   -0.204146    4.558401
  H      6.461648   -0.445647    5.520161
  H      8.210042    1.275127    5.062456
  H      7.653062    3.231998    3.625039
  H      5.387997    3.470995    2.669085
  H      4.306824    1.852937   -1.877426
  H      5.568087    5.067813   -0.477734
  H      7.950471    5.705077   -0.574980
  H      9.559244    4.357441   -1.916899
  H      8.738905    2.353864   -3.160263
  H      6.353611    1.729647   -3.070637
  H      4.683005    5.249842   -3.323815
  H      3.523834    5.907041   -5.409239
  H      1.803303    4.412295   -6.410913
  H      1.220508    2.270484   -5.266112
  H      2.309946    1.665372   -3.135977
  H      2.208437    4.353455    2.976025
  H      3.066929    5.279389   -1.129885
  O     -2.107495   -5.303083   -3.465484
  O      2.020783    6.175439    1.239317
  O     -1.961455    5.093318    3.690300
  O      2.066136   -6.221545   -1.285028
  C      1.939937   -7.193763   -0.246433
  H      1.278683   -6.839368    0.550803
  H      1.499299   -8.073408   -0.718056
  H      2.919339   -7.460711    0.171396
  C     -1.983950   -5.250544   -4.887211
  H     -1.323255   -4.434880   -5.198171
  H     -1.543810   -6.204839   -5.180442
  H     -2.964157   -5.141894   -5.369407
  C     -1.289782    6.209721    3.101338
  H     -1.981861    6.826708    2.514194
  H     -0.906497    6.796247    3.937648
  H     -0.453951    5.888472    2.470406
  C      2.017199    7.166919    0.210240
  H      1.402758    6.855117   -0.640346
  H      1.584050    8.061124    0.661567
  H      3.036676    7.392260   -0.127295
262
(IPr*OMe)CuH staggered dimer
  CU     1.154729   -0.013482    0.000470
  CU    -1.229220    0.018124   -0.047403
  C     -3.167126    0.018632   -0.043645
  C     -3.553625   -0.528975    2.349942
  C     -2.656356    0.118590    4.489425
  H     -2.340928    0.872819    5.200178
  N     -4.050981    0.204934   -1.088610
  C     -3.314392    2.263791   -4.103411
  H     -3.316658    3.300492   -4.422480
  C      3.115016    0.009343    0.059640
  C      5.327028   -0.617588   -0.018292
  H      6.155838   -1.291422   -0.155994
  C      5.295059    0.692713    0.322800
  H      6.091531    1.384749    0.540038
  C      3.528570    2.783490    2.072247
  C      3.651062   -2.349263   -0.612718
  N     -4.011187   -0.180552    1.031371
  C     -3.501796   -1.884116    2.715868
  C     -2.953924   -2.232624    3.959815
  H     -2.880729   -3.279868    4.225049
  C     -2.506650   -1.233593    4.830333
  C     -3.176748    0.488232    3.252258
  C     -3.422304    1.958801    2.910425
  H     -3.224023    2.066065    1.840563
  C     -2.464469    2.921503    3.612809
  C     -1.220578    3.201366    3.026491
  H     -0.940487    2.713657    2.095125
  C     -0.336690    4.100084    3.629903
  H      0.617073    4.310113    3.160621
  C     -0.677820    4.726973    4.833601
  H      0.010486    5.425598    5.300143
  C     -1.910452    4.443945    5.432621
  H     -2.185604    4.924555    6.367543
  C     -2.798024    3.549451    4.823099
  H     -3.762350    3.357302    5.282871
  C     -4.883845    2.372648    3.128414
  C     -5.327666    3.586741    2.574178
  H     -4.633978    4.193854    1.997635
  C     -6.633833    4.039354    2.776845
  H     -6.950705    4.984134    2.343667
  C     -7.531726    3.280753    3.541960
  H     -8.547413    3.629798    3.703384
  C     -7.102234    2.071982    4.097809
  H     -7.786598    1.474780    4.693856
  C     -5.789366    1.624119    3.892858
  H     -5.473758    0.687221    4.338949
  C     -4.148868   -2.944641    1.825207
  H     -4.184665   -2.525336    0.819320
  C     -5.612787   -3.199357    2.214006
  C     -6.092881   -3.097855    3.528051
  H     -5.425035   -2.789242    4.324596
  C     -7.433281   -3.375591    3.828786
  H     -7.782976   -3.290466    4.853935
  C     -8.321603   -3.753442    2.816450
  H     -9.361606   -3.963768    3.048253
  C     -7.855607   -3.846829    1.497775
  H     -8.535672   -4.124902    0.697568
  C     -6.517230   -3.571824    1.204525
  H     -6.174379   -3.637799    0.176505
  C     -3.350219   -4.242345    1.681243
  C     -2.299452   -4.283902    0.748105
  H     -2.015835   -3.379377    0.215415
  C     -1.602652   -5.470418    0.507803
  H     -0.805970   -5.479474   -0.230321
  C     -1.931384   -6.636479    1.211191
  H     -1.393631   -7.561662    1.024934
  C     -2.958179   -6.599132    2.161080
  H     -3.221770   -7.498171    2.711404
  C     -3.667008   -5.411708    2.388455
  H     -4.491903   -5.408404    3.093885
  C     -5.355020   -0.118702    0.661863
  H     -6.155124   -0.248410    1.371052
  C     -5.379997    0.115300   -0.671240
  H     -6.206707    0.230793   -1.351773
  C     -3.668428    0.560117   -2.429265
  C     -3.270687   -0.438113   -3.333399
  C     -3.344566   -1.917269   -2.946341
  H     -3.085314   -1.972119   -1.886044
  C     -4.759306   -2.492314   -3.082791
  C     -5.047951   -3.720792   -2.461496
  H     -4.273654   -4.223901   -1.887530
  C     -6.304849   -4.317115   -2.590862
  H     -6.501945   -5.270097   -2.107637
  C     -7.308142   -3.690938   -3.344863
  H     -8.286037   -4.152029   -3.448315
  C     -7.033920   -2.467487   -3.963635
  H     -7.802246   -1.970956   -4.549677
  C     -5.769640   -1.875382   -3.833262
  H     -5.574509   -0.928082   -4.324498
  C     -2.313493   -2.780607   -3.674474
  C     -1.012371   -2.875437   -3.155898
  H     -0.752790   -2.340475   -2.244394
  C     -0.046180   -3.654422   -3.798012
  H      0.951754   -3.719328   -3.380635
  C     -0.361992   -4.347615   -4.972333
  H      0.391084   -4.951731   -5.469693
  C     -1.655888   -4.257200   -5.498062
  H     -1.914474   -4.796961   -6.405122
  C     -2.625188   -3.481231   -4.850321
  H     -3.632580   -3.438567   -5.252610
  C     -2.874179   -0.064430   -4.625062
  H     -2.553443   -0.835799   -5.312368
  C     -2.877171    1.282023   -5.002504
  C     -3.730038    1.915874   -2.818516
  C     -4.326636    2.973683   -1.890112
  H     -4.238966    2.586749   -0.873399
  C     -3.541181    4.288521   -1.893852
  C     -2.301683    4.326389   -1.231821
  H     -1.906922    3.424373   -0.769075
  C     -1.557033    5.506141   -1.180870
  H     -0.598922    5.507889   -0.669964
  C     -2.036175    6.671635   -1.793063
  H     -1.457807    7.590368   -1.755657
  C     -3.265743    6.641055   -2.459489
  H     -3.647336    7.539205   -2.937251
  C     -4.014501    5.457255   -2.506458
  H     -4.976080    5.453069   -3.008660
  C     -5.828242    3.169623   -2.134525
  C     -6.417125    3.088649   -3.405585
  H     -5.808976    2.840768   -4.268537
  C     -7.789197    3.313865   -3.578946
  H     -8.223236    3.247187   -4.572714
  C     -8.600554    3.618246   -2.480292
  H     -9.664971    3.788060   -2.613851
  C     -8.024698    3.692439   -1.204989
  H     -8.642264    3.913432   -0.339028
  C     -6.654848    3.469789   -1.038932
  H     -6.227075    3.517364   -0.042613
  N      4.004384   -1.019978   -0.178298
  N      3.952739    1.061263    0.368103
  C      3.541426    2.399491    0.714896
  C      3.146269    4.085382    2.394570
  H      3.120987    4.412949    3.427297
  C      2.786875    4.996005    1.394072
  C      2.852774    4.619692    0.048741
  H      2.605271    5.317956   -0.740241
  C      3.244772    3.322550   -0.304417
  C      3.451546    2.972896   -1.779021
  H      3.278020    1.898336   -1.872879
  C      4.893729    3.224161   -2.242059
  C      7.501810    3.693352   -3.238255
  H      8.501013    3.877434   -3.621902
  C      5.820725    3.976099   -1.507277
  H      5.534465    4.397252   -0.549900
  C      7.113410    4.208858   -1.998405
  H      7.813731    4.796926   -1.411823
  C      6.583231    2.939805   -3.983408
  H      6.867707    2.536632   -4.951387
  C      5.297968    2.708614   -3.486993
  H      4.589129    2.140706   -4.084483
  C      2.437911    3.639878   -2.714047
  C      2.742391    4.801425   -3.440809
  H      3.723691    5.255895   -3.348640
  C      1.802645    5.366083   -4.312929
  H      2.056669    6.262556   -4.872141
  C      0.547551    4.769754   -4.475740
  H     -0.180557    5.200891   -5.156361
  C      0.233962    3.616765   -3.746283
  H     -0.741056    3.154960   -3.854594
  C      1.167803    3.061196   -2.868118
  H      0.898955    2.187853   -2.278646
  C      4.006986    1.845873    3.183307
  H      4.067022    0.844809    2.748838
  C      5.431652    2.175640    3.662076
  C      6.238857    3.147068    3.052563
  H      5.843834    3.743660    2.238374
  C      7.550642    3.378806    3.490280
  H      8.152389    4.140901    3.003177
  C      8.082995    2.640304    4.550395
  H      9.097329    2.821329    4.893554
  C      7.287339    1.665906    5.169263
  H      7.684024    1.088252    5.999686
  C      5.981978    1.439039    4.727331
  H      5.372868    0.694190    5.230464
  C      2.998968    1.736380    4.330088
  C      3.069624    2.545235    5.475287
  H      3.871501    3.270115    5.576951
  C      2.134569    2.405944    6.507114
  H      2.204065    3.040473    7.386397
  C      1.116578    1.449882    6.412375
  H      0.391910    1.338844    7.213303
  C      1.034033    0.642067    5.272824
  H      0.245826   -0.098931    5.192186
  C      1.965641    0.790639    4.240756
  H      1.880827    0.168235    3.352939
  C      3.751485   -2.668815   -1.982571
  C      3.374838   -3.945157   -2.401678
  H      3.409288   -4.214199   -3.451523
  C      2.945969   -4.903897   -1.475270
  C      2.926388   -4.599302   -0.110318
  H      2.630296   -5.338077    0.622172
  C      3.286130   -3.320875    0.334226
  C      3.387954   -3.024599    1.833321
  H      3.010239   -2.008565    1.976883
  C      4.847616   -3.025752    2.294848
  C      5.246516   -2.171204    3.334032
  H      4.517411   -1.503214    3.785397
  C      6.565121   -2.168967    3.799106
  H      6.857935   -1.483692    4.588103
  C      7.512186   -3.033862    3.236778
  H      8.537999   -3.030105    3.592967
  C      7.125113   -3.894352    2.203277
  H      7.851299   -4.566861    1.755263
  C      5.805022   -3.887252    1.736884
  H      5.523187   -4.552878    0.927484
  C      2.503017   -3.932438    2.692153
  C      3.029115   -4.937616    3.516966
  H      4.101984   -5.083465    3.573943
  C      2.183086   -5.754469    4.279116
  H      2.609036   -6.526909    4.913596
  C      0.797188   -5.577629    4.222709
  H      0.138846   -6.218415    4.802557
  C      0.264874   -4.574333    3.402354
  H     -0.809056   -4.443477    3.329728
  C      1.109163   -3.755857    2.648282
  H      0.683859   -2.988606    2.004483
  C      4.370697   -1.686794   -2.977706
  H      4.274313   -0.690053   -2.544329
  C      3.627168   -1.624440   -4.313905
  C      4.052203   -2.323943   -5.452662
  H      4.949855   -2.932166   -5.408302
  C      3.345209   -2.223788   -6.657702
  H      3.689589   -2.770124   -7.531370
  C      2.207819   -1.413023   -6.743787
  H      1.665621   -1.330286   -7.681282
  C      1.778648   -0.708247   -5.612085
  H      0.901286   -0.070274   -5.661777
  C      2.481401   -0.817305   -4.409882
  H      2.131741   -0.271925   -3.536795
  C      5.878755   -1.923021   -3.148672
  C      6.474872   -3.191124   -3.077223
  H      5.869695   -4.062315   -2.852865
  C      7.852229   -3.351128   -3.279305
  H      8.291779   -4.342919   -3.220245
  C      8.661739   -2.242469   -3.548995
  H      9.730103   -2.366166   -3.700364
  C      8.078621   -0.969813   -3.611467
  H      8.694040   -0.095826   -3.805196
  C      6.703822   -0.817065   -3.412739
  H      6.270603    0.176835   -3.452653
  H     -0.055628    1.237955   -0.154961
  H     -0.077408   -1.239751    0.090364
  O      2.597041   -6.120898   -2.000865
  O     -1.940257   -1.469161    6.057508
  O     -2.491313    1.739589   -6.236622
  O      2.415305    6.240041    1.833823
  C      2.029906    7.209701    0.859557
  H      1.758689    8.103967    1.422285
  H      2.857867    7.444582    0.179475
  H      1.164670    6.870542    0.278661
  C      2.162994   -7.140171   -1.100339
  H      1.911384   -7.999276   -1.723808
  H      2.958895   -7.419581   -0.399083
  H      1.276773   -6.826414   -0.536953
  C     -2.073375    0.779028   -7.205945
  H     -2.884163    0.082790   -7.453394
  H     -1.803125    1.351802   -8.094248
  H     -1.201969    0.211198   -6.859883
  C     -1.739397   -2.825984    6.457971
  H     -1.076158   -3.352656    5.763564
  H     -1.268267   -2.777443    7.440752
  H     -2.693066   -3.362411    6.540575
131
(IPr*OMe)CuH Monomer
  CU     0.002817    0.035358   -2.314747
  C     -0.017131   -0.018602   -0.389105
  C      0.510801   -0.486415    1.781475
  H      1.064855   -0.937823    2.587612
  C     -0.556328    0.353918    1.796982
  H     -1.115707    0.768128    2.619221
  C     -3.293541    0.837591    0.128519
  O     -5.359731    3.491408   -1.261494
  C      1.964117   -1.466477   -0.019913
  O      5.183195   -3.668895   -1.454488
  N      0.831645   -0.699275    0.442601
  N     -0.870392    0.625421    0.466972
  C     -2.004646    1.407461    0.034315
  C     -4.387879    1.574627   -0.322047
  H     -5.384964    1.149131   -0.304080
  C     -4.216616    2.859786   -0.850702
  C     -5.232784    4.777578   -1.870691
  H     -6.245598    5.076189   -2.144718
  H     -4.608892    4.732572   -2.770876
  H     -4.814324    5.512056   -1.171590
  C     -2.936505    3.415935   -0.932132
  H     -2.785132    4.397884   -1.359345
  C     -1.815326    2.694146   -0.500875
  C     -0.424503    3.327795   -0.608853
  H      0.271060    2.512998   -0.826029
  C      0.050323    3.966325    0.698183
  C      1.020933    5.224885    3.036757
  H      1.392482    5.712577    3.933258
  C     -0.823031    4.329886    1.732710
  H     -1.885209    4.131383    1.635215
  C     -0.343437    4.953340    2.893304
  H     -1.037536    5.228047    3.682639
  C      1.904202    4.863407    2.008932
  H      2.966224    5.070841    2.105055
  C      1.421312    4.238111    0.856167
  H      2.114643    3.975440    0.060816
  C     -0.317224    4.284653   -1.802375
  C     -0.385922    5.678010   -1.655384
  H     -0.484714    6.111893   -0.665513
  C     -0.314780    6.520677   -2.772948
  H     -0.366607    7.597844   -2.640290
  C     -0.168069    5.978886   -4.054983
  H     -0.106463    6.630763   -4.921675
  C     -0.093325    4.587519   -4.209072
  H      0.025668    4.154226   -5.198071
  C     -0.168774    3.748676   -3.093620
  H     -0.116482    2.670158   -3.231645
  C     -3.512343   -0.551587    0.730390
  H     -2.566668   -1.091558    0.643299
  C     -3.828205   -0.503965    2.229598
  C     -4.519637    0.557763    2.831928
  H     -4.830613    1.407592    2.234291
  C     -4.808773    0.541842    4.203225
  H     -5.346086    1.374244    4.648883
  C     -4.406254   -0.536740    4.998172
  H     -4.626676   -0.547667    6.061550
  C     -3.709440   -1.599985    4.407589
  H     -3.382655   -2.440387    5.013390
  C     -3.425759   -1.580684    3.038892
  H     -2.878736   -2.408263    2.596790
  C     -4.526606   -1.368624   -0.078827
  C     -5.809551   -1.674300    0.394267
  H     -6.115898   -1.337635    1.378948
  C     -6.701126   -2.420702   -0.389237
  H     -7.692548   -2.647906   -0.007444
  C     -6.318485   -2.876847   -1.654690
  H     -7.007976   -3.458259   -2.259653
  C     -5.035204   -2.578423   -2.135118
  H     -4.724766   -2.927904   -3.115579
  C     -4.151185   -1.831056   -1.353291
  H     -3.164612   -1.591973   -1.743617
  C      3.246882   -0.905607    0.086413
  C      4.350426   -1.628971   -0.391284
  H      5.330894   -1.172538   -0.343716
  C      4.170269   -2.891551   -0.960299
  C      6.504795   -3.128699   -1.451039
  H      6.854832   -2.931437   -0.430002
  H      6.560576   -2.206519   -2.041456
  H      7.137686   -3.890825   -1.907791
  C      2.883573   -3.440668   -1.054344
  H      2.769994   -4.410718   -1.523248
  C      1.768316   -2.741396   -0.599772
  C      0.374379   -3.362577   -0.723216
  H     -0.319133   -2.535938   -0.897570
  C     -0.091960   -4.052868    0.560272
  C     -1.465859   -4.301319    0.730486
  H     -2.167022   -3.985343   -0.038125
  C     -1.942527   -4.971385    1.860430
  H     -3.007189   -5.159547    1.966298
  C     -1.049725   -5.402714    2.852412
  H     -1.416565   -5.925540    3.730880
  C      0.318028   -5.156195    2.696038
  H      1.019702   -5.486988    3.456667
  C      0.791368   -4.487462    1.558317
  H      1.856258   -4.311544    1.448357
  C      0.251097   -4.265432   -1.956227
  C      0.306537   -5.664038   -1.871134
  H      0.412757   -6.142265   -0.902815
  C      0.216455   -6.455263   -3.024143
  H      0.261514   -7.537529   -2.940068
  C      0.063823   -5.855860   -4.279331
  H     -0.010219   -6.468099   -5.173495
  C      0.003379   -4.458424   -4.371681
  H     -0.117312   -3.980736   -5.339791
  C      0.097761   -3.671093   -3.220940
  H      0.058649   -2.587043   -3.310912
  C      3.471019    0.464769    0.728397
  H      2.527531    1.010524    0.653822
  C      4.490057    1.298393   -0.057771
  C      5.769598    1.595531    0.430452
  H      6.066977    1.243396    1.412553
  C      6.667590    2.355658   -0.332676
  H      7.655151    2.578167    0.061841
  C      6.294732    2.834010   -1.592934
  H      6.988271    3.427172   -2.181673
  C      5.014813    2.544496   -2.088101
  H      4.711824    2.911818   -3.064386
  C      4.124373    1.783619   -1.326842
  H      3.140888    1.551666   -1.729059
  C      3.784080    0.376294    2.226128
  C      4.441048   -0.718519    2.807158
  H      4.724845   -1.565542    2.192311
  C      4.725589   -0.741627    4.179355
  H      5.233848   -1.600375    4.608825
  C      4.353151    0.330990    4.996517
  H      4.569265    0.311662    6.060628
  C      3.689794    1.426960    4.427501
  H      3.384499    2.262447    5.051023
  C      3.410144    1.446017    3.058089
  H      2.887223    2.297808    2.633283
  H      0.026191    0.089844   -3.827333
