   80
4a in vacuum (scf done: -3773.4724343)
C    -3.034022    -0.087896     2.420440
 C    -1.883091    -0.660869     1.877466
 C    -0.822982    -0.983098     2.729028
 C    -0.913462    -0.736835     4.089948
 C    -2.061927    -0.160504     4.623681
 C    -3.120976     0.161032     3.785255
 P    -1.708812    -0.859214     0.069586
 C    -1.157254    -2.577762    -0.187605
 C    -1.177305    -3.539123     0.822676
 C    -0.751955    -4.836542     0.563364
 C    -0.316848    -5.187603    -0.707785
 C    -0.313955    -4.236820    -1.722851
 C    -0.726335    -2.937714    -1.467538
Pd    -0.501752     0.738097    -1.007615
 C     0.438503     1.285463     0.670757
 C    -0.035707     2.625481     1.080368
 C     0.263557     3.704978     0.238269
 C    -0.199021     4.973709     0.559781
 C    -0.964765     5.176489     1.704241
 C    -1.255929     4.103890     2.538187
 C    -0.789632     2.830456     2.231902
 C     1.109794     3.437108    -0.972599
 N     0.438895     2.545553    -1.956502
 C     1.419161     2.093880    -2.959518
Cl    -1.381832     0.063615    -3.186910
 C    -3.438574    -0.842702    -0.503121
 C    -3.995357     0.346124    -0.972554
 C    -5.331899     0.393371    -1.342921
 C    -6.118805    -0.749561    -1.260226
 C    -5.565408    -1.940148    -0.803561
 C    -4.230604    -1.987186    -0.423303
 C    -0.650731     3.289714    -2.619573
 N     1.415330     0.749326     1.271595
 C     1.961142    -0.489135     0.940268
 C     1.931163    -1.234438    -0.283037
 C     2.647672    -2.442114    -0.079688
 C     3.136888    -2.451824     1.255976
 C     2.727777    -1.245043     1.881923
Fe     3.879526    -0.810491     0.234947
 C     5.456677     0.376080     0.850926
 C     4.710702     1.037214    -0.163698
 C     4.743766     0.226354    -1.332473
 C     5.508522    -0.937088    -1.039508
 C     5.949813    -0.843929     0.309736
 H     0.041999     5.808534    -0.086576
 H    -1.327809     6.166715     1.943218
 H    -1.843948     4.257707     3.433231
 H    -1.005771     1.995382     2.881392
 H     2.030443     2.938236    -0.672693
 H     1.381532     4.375344    -1.467485
 H    -0.242662     4.162410    -3.142891
 H    -1.361518     3.628441    -1.870026
 H    -1.153090     2.633077    -3.321846
 H     0.918329     1.442805    -3.670213
 H     2.209253     1.539356    -2.458320
 H     1.858187     2.950175    -3.484503
 H     1.458673    -0.923639    -1.198046
 H     2.807232    -3.208447    -0.818489
 H     3.737721    -3.225183     1.703362
 H     2.947014    -0.924129     2.885641
 H     4.180259     1.966838    -0.047158
 H     4.257373     0.438678    -2.269060
 H     5.697373    -1.755438    -1.713096
 H     6.532022    -1.580411     0.836904
 H     5.594575     0.724233     1.860188
 H    -3.374165     1.225278    -1.064052
 H    -5.754022     1.318585    -1.710813
 H    -7.157630    -0.715136    -1.559822
 H    -6.171107    -2.834512    -0.746929
 H    -3.804521    -2.916588    -0.073333
 H    -1.520476    -3.281800     1.813037
 H    -0.763797    -5.571320     1.357111
 H     0.015533    -6.197520    -0.907560
 H     0.015593    -4.504633    -2.717751
 H    -0.724830    -2.198097    -2.257083
 H     0.079668    -1.418334     2.330207
 H    -0.080792    -0.987712     4.732844
 H    -2.128735     0.035734     5.685210
 H    -4.018898     0.608453     4.189486
 H    -3.863900     0.169382     1.779826


   84
6a in vacuum (scf done: -3813.217467)
 C     0.789900    -3.043128    -1.355625
 C     1.252121    -2.623698    -0.105521
 C     1.346463    -3.547288     0.938369
 C     0.965208    -4.867559     0.737849
 C     0.498617    -5.278133    -0.504830
 C     0.419623    -4.365406    -1.550765
 P     1.792348    -0.903522     0.093187
 C     1.843890    -0.590463     1.890243
 C     2.933947     0.065482     2.463724
 C     2.933554     0.377128     3.818926
 C     1.848272     0.037949     4.615733
 C     0.762274    -0.626767     4.052537
 C     0.759532    -0.939063     2.701434
Pd     0.574163     0.654756    -1.062729
Cl     1.560907    -0.092101    -3.069387
 C    -0.385911     1.301187     0.540896
 C     0.051678     2.658482     0.897734
 C    -0.261273     3.674320    -0.020310
 C     0.174340     4.967619     0.232235
 C     0.930340     5.252518     1.365435
 C     1.248854     4.238816     2.259761
 C     0.806500     2.941008     2.033408
 C    -1.063103     3.316675    -1.240587
 N    -0.334615     2.388719    -2.152203
 C    -1.265026     1.888375    -3.184002
 N    -1.409037     0.768316     1.151037
 C    -2.078394     1.428273     2.292250
 C    -1.952217    -0.502861     0.804751
 C    -2.657172    -1.349004     1.718550
 C    -2.998792    -2.533829     1.018150
 C    -2.524627    -2.418899    -0.313758
 C    -1.884627    -1.163146    -0.457738
Fe    -3.837648    -0.864683     0.102925
 C    -5.447074    -1.069972    -1.186701
 C    -5.900380    -1.072821     0.160030
 C    -5.518709     0.159995     0.755710
 C    -4.828121     0.925227    -0.225190
 C    -4.784797     0.164730    -1.425862
 C     0.777323     3.124198    -2.797456
 C     3.531216    -0.836245    -0.412232
 C     4.091089     0.382111    -0.799067
 C     5.438675     0.458805    -1.115666
 C     6.232446    -0.682132    -1.061422
 C     5.675712    -1.898835    -0.687453
 C     4.328134    -1.978795    -0.360092
 H    -0.074264     5.757617    -0.464212
 H     1.271110     6.262199     1.545319
 H     1.838555     4.456415     3.139269
 H     1.051932     2.151573     2.728043
 H    -1.989954     2.817360    -0.956354
 H    -1.334978     4.219235    -1.794277
 H     1.309592     2.453581    -3.462090
 H     1.459321     3.490307    -2.034732
 H     0.380499     3.974468    -3.360587
 H    -2.078923     1.351162    -2.701357
 H    -0.728333     1.213037    -3.843192
 H    -1.678008     2.719146    -3.764110
 H    -1.435303    -0.783543    -1.356999
 H    -2.649627    -3.145954    -1.096261
 H    -3.550636    -3.362901     1.425742
 H    -2.881288    -1.137243     2.748452
 H    -4.411271     1.908529    -0.083288
 H    -4.324234     0.462693    -2.352044
 H    -5.563689    -1.871943    -1.895121
 H    -6.422342    -1.876731     0.649877
 H    -5.715858     0.456703     1.771933
 H    -1.690579     1.017456     3.222293
 H    -3.143364     1.239493     2.218787
 H    -1.880712     2.491772     2.263264
 H     3.468587     1.262925    -0.869469
 H     5.866539     1.404056    -1.419294
 H     7.280658    -0.623960    -1.319896
 H     6.287883    -2.789323    -0.655124
 H     3.900557    -2.929519    -0.076929
 H     1.721451    -3.245195     1.904407
 H     1.041219    -5.575301     1.551704
 H     0.205850    -6.307534    -0.659588
 H     0.071465    -4.683393    -2.523926
 H     0.740398    -2.338373    -2.172928
 H    -0.078713    -1.472862     2.281106
 H    -0.075092    -0.918692     4.672252
 H     1.852332     0.275345     5.670473
 H     3.787847     0.880249     4.250191
 H     3.786741     0.330316     1.857374

