178
compound_3a, electronic energy = -6185.82584803 a.u
Al    0.357462    0.495460    0.280162
Fe   -1.251559    2.307949   -1.889290
Fe    0.835653   -1.747543    3.092835
 C    0.146022   -1.163277    1.231827
 C   -1.113614    0.355176   -2.434472
 C    2.055523    3.802062   -1.796817
 H    1.249468    4.387685   -2.213503
 C   -0.829300   -2.793663    2.563259
 H   -1.492502   -3.282718    3.259075
 C   -2.028711   -0.494235    2.413736
 C   -0.943189   -1.446054    2.120104
 C    0.008230    0.716375   -1.599782
 C    0.335031   -3.352928    1.975516
 H    0.708960   -4.354142    2.118876
 C    0.009601    2.077645   -3.489553
 H    0.293296    2.833027   -4.204915
 C   -2.797216    1.608277    3.343339
 C    2.104909   -2.545946    0.280860
 C   -1.090552    1.196359   -3.588249
 H   -1.801071    1.156950   -4.398103
 C    1.920496    2.414004   -1.789310
 C    0.697540    1.778858   -2.284601
 C   -2.763731   -2.954419   -1.680402
 C    3.087685   -2.398660   -1.935526
 C    2.032229   -2.167624   -1.058273
 H    1.118702   -1.725814   -1.427046
 C    3.340368    6.355822    0.325236
 H    3.440435    7.440955    0.402093
 H    2.423624    6.057261    0.836520
 H    4.178999    5.902251    0.854126
 C    3.267621   -3.147164    0.753083
 H    3.305456   -3.429766    1.794143
 C    4.247211   -2.966715   -1.416298
 H    5.084527   -3.139715   -2.080609
 C   -2.137315   -0.682601   -2.248994
 C    3.152960    4.412053   -1.218208
 C   -3.420176   -0.469599   -2.745318
 H   -3.650333    0.497484   -3.171651
 C   -3.317935   -0.770189    1.966854
 H   -3.485946   -1.685366    1.418036
 C    4.130230    3.596820   -0.635797
 H    4.976512    4.069464   -0.159179
 C    2.925585    1.631115   -1.237481
 H    2.826929    0.550724   -1.273016
 C   -2.086343    2.769539   -0.077685
 H   -1.967080    2.235051    0.851459
 C    3.303294    5.927035   -1.147346
 C   -1.776186    0.700556    3.083073
 H   -0.766650    0.899055    3.403703
 C    2.146011    6.653229   -1.829265
 H    2.301137    7.731571   -1.764156
 H    2.072082    6.390290   -2.886146
 H    1.191157    6.427059   -1.351316
 C   -1.827018   -1.927238   -1.703129
 H   -0.828750   -2.097528   -1.331611
 C   -4.391963   -1.462165   -2.713223
 C    0.808328   -0.739897    4.877067
 H   -0.049077   -0.222003    5.274055
 C    0.934498   -2.356081    1.147046
 C    1.799620   -0.191322    4.020109
 H    1.824971    0.816735    3.641577
 C    4.359749   -3.349587   -0.080044
 C    1.605598   -1.561677   -3.813050
 H    1.563365   -1.404497   -4.892111
 H    0.789560   -2.235146   -3.545778
 H    1.421583   -0.601447   -3.333475
 C   -1.280170    3.846100   -0.544775
 H   -0.399933    4.227794   -0.055136
 C   -4.076902    1.292229    2.896590
 H   -4.883071    1.985008    3.100255
 C    6.140460    2.147922    0.782680
 H    6.852643    1.471598    1.258614
 H    6.706210    2.809766    0.124377
 H    5.678402    2.751919    1.565811
 C    4.042622    2.214028   -0.633740
 C    2.968164   -2.136176   -3.435516
 C   -2.427570   -4.349836   -1.161556
 C   -2.564263    2.901916    4.117850
 C   -2.990923   -5.419997   -2.104339
 H   -4.080073   -5.407434   -2.145657
 H   -2.612198   -5.283655   -3.118894
 H   -2.689256   -6.410655   -1.757803
 C    2.296292   -2.411325    4.354354
 H    2.769285   -3.378107    4.287985
 C   -4.043571   -2.692973   -2.169687
 H   -4.780981   -3.480583   -2.139656
 C    2.717864   -1.225492    3.695315
 H    3.560296   -1.136440    3.030999
 C    1.113573   -2.111655    5.083124
 H    0.530535   -2.810334    5.661192
 C    5.102675    1.332332    0.015123
 C    4.046257   -1.152218   -3.899417
 H    3.998135   -1.031290   -4.983851
 H    3.899864   -0.170957   -3.446661
 H    5.049442   -1.497525   -3.645998
 C   -1.802804    4.272303   -1.794246
 H   -1.400241    5.055507   -2.416455
 C   -3.097080    2.526339   -1.043258
 H   -3.826960    1.735650   -0.995658
 C   -3.422091    2.879879    5.389455
 H   -3.263368    3.792777    5.968035
 H   -4.485400    2.810753    5.156793
 H   -3.160445    2.026415    6.017709
 C   -4.361219    0.118915    2.203099
 C    4.608943    6.342395   -1.835988
 H    4.735751    7.426273   -1.786097
 H    5.476561    5.881384   -1.363101
 H    4.603236    6.045964   -2.886455
 C    3.149266   -3.471588   -4.170365
 H    3.041582   -3.325339   -5.247467
 H    4.133311   -3.904256   -3.985840
 H    2.398830   -4.194610   -3.845773
 C   -1.102450    3.072488    4.523695
 H   -0.980276    4.015255    5.059945
 H   -0.771226    2.271280    5.186874
 H   -0.443584    3.091494    3.655463
 C    4.427202    0.369887    0.996942
 H    3.745094   -0.315268    0.494147
 H    5.181014   -0.239420    1.500387
 H    3.864515    0.919643    1.751684
 C    5.652398   -3.989828    0.415698
 C   -5.760354   -1.199255   -3.336246
 C   -3.051751   -4.521474    0.227812
 H   -4.133236   -4.378891    0.190748
 H   -2.852084   -5.522868    0.617152
 H   -2.632443   -3.797643    0.926137
 C   -2.925552    3.454187   -2.104941
 H   -3.518479    3.508200   -3.003905
 C   -2.967963    4.101871    3.252753
 H   -2.843418    5.029305    3.816295
 H   -2.351160    4.162521    2.356088
 H   -4.009509    4.038823    2.935769
 C    5.819315    0.524509   -1.070888
 H    5.133963   -0.162964   -1.562346
 H    6.248850    1.183087   -1.827935
 H    6.624864   -0.067582   -0.632936
 C    5.899436   -5.287825   -0.363500
 H    6.819069   -5.767380   -0.020519
 H    5.073717   -5.987066   -0.220547
 H    5.997117   -5.100466   -1.433271
 C   -0.919249   -4.564176   -1.064141
 H   -0.712699   -5.582815   -0.730241
 H   -0.434521   -4.422004   -2.031784
 H   -0.457983   -3.888993   -0.348121
 C   -5.792856   -0.172916    1.767255
 C   -6.741151   -2.341643   -3.081006
 H   -6.407065   -3.273516   -3.540016
 H   -6.883025   -2.515901   -2.013046
 H   -7.712583   -2.093027   -3.512072
 C    5.595239   -4.324194    1.904651
 H    6.541450   -4.769889    2.216202
 H    5.432371   -3.431971    2.511971
 H    4.802309   -5.040287    2.127667
 C    6.821887   -3.026509    0.185569
 H    7.758806   -3.483314    0.511998
 H    6.924990   -2.761164   -0.866733
 H    6.677035   -2.103970    0.749153
 C   -5.575786   -1.043091   -4.851761
 H   -4.916006   -0.206061   -5.084345
 H   -5.136886   -1.944726   -5.282498
 H   -6.537858   -0.862380   -5.337219
 C   -6.644674   -0.418455    3.019450
 H   -6.640724    0.451214    3.678140
 H   -7.680056   -0.629051    2.740845
 H   -6.261966   -1.269443    3.585637
 C   -6.360920    1.025006    0.999101
 H   -6.393926    1.924921    1.612994
 H   -5.757081    1.245937    0.119327
 H   -7.380031    0.811819    0.669152
 C   -6.368542    0.086464   -2.767862
 H   -5.726210    0.951085   -2.936630
 H   -7.329752    0.290508   -3.244713
 H   -6.535328   -0.004769   -1.695492
 C   -5.873672   -1.405471    0.870007
 H   -5.567604   -2.309899    1.398034
 H   -6.904014   -1.551280    0.539901
 H   -5.244836   -1.304371   -0.015288
Cl    1.002613    2.170317    1.423995

178
compound_3b, electronic energy = -8299.81845370 a.u
Al    0.325364    0.461339    0.217744
Fe   -1.349538    2.085740   -2.104857
Fe    0.910750   -1.610288    3.160498
 C    0.167656   -1.130621    1.288312
 C   -1.205078    0.089723   -2.455520
 C    1.957547    3.582081   -2.121821
 H    1.139775    4.136519   -2.557535
 C   -0.781583   -2.664618    2.747321
 H   -1.428021   -3.103209    3.490882
 C   -1.966617   -0.364533    2.478296
 C   -0.896348   -1.345993    2.225835
 C   -0.081154    0.533217   -1.664556
 C    0.357621   -3.272452    2.158502
 H    0.726119   -4.267349    2.351399
 C   -0.091129    1.705109   -3.678060
 H    0.188745    2.387821   -4.464425
 C   -2.692074    1.798180    3.299263
 C    2.080568   -2.595626    0.363328
 C   -1.188282    0.814762   -3.686045
 H   -1.901886    0.693722   -4.484978
 C    1.831608    2.196745   -2.027786
 C    0.601845    1.525416   -2.453024
 C   -2.850678   -3.144035   -1.413447
 C    2.993213   -2.610232   -1.887085
 C    1.967468   -2.309457   -0.995712
 H    1.045970   -1.884739   -1.365203
 C    3.218121    6.244190   -0.145722
 H    3.299612    7.333210   -0.116894
 H    2.306317    5.951915    0.377840
 H    4.063691    5.828021    0.402550
 C    3.252986   -3.174635    0.839213
 H    3.321242   -3.386494    1.895329
 C    4.164956   -3.151065   -1.366195
 H    4.980090   -3.375313   -2.042658
 C   -2.226697   -0.927835   -2.171803
 C    3.058216    4.231290   -1.594677
 C   -3.513183   -0.755256   -2.674862
 H   -3.744800    0.172583   -3.179966
 C   -3.258899   -0.632530    2.033604
 H   -3.445057   -1.570371    1.530795
 C    4.052744    3.457042   -0.985752
 H    4.902628    3.962165   -0.550872
 C    2.850807    1.452535   -1.447905
 H    2.756922    0.371583   -1.415828
 C   -2.196087    2.714535   -0.348485
 H   -2.073215    2.270309    0.626663
 C    3.189740    5.749386   -1.597846
 C   -1.694157    0.850226    3.099348
 H   -0.684960    1.034581    3.426806
 C    2.023489    6.427138   -2.313537
 H    2.167189    7.508962   -2.304242
 H    1.950750    6.109167   -3.355297
 H    1.071755    6.216254   -1.822686
 C   -1.913201   -2.122680   -1.526134
 H   -0.912426   -2.262474   -1.148002
 C   -4.486667   -1.738089   -2.549849
 C    0.959519   -0.503159    4.885991
 H    0.127297    0.053674    5.283248
 C    0.940849   -2.335748    1.251962
 C    1.931236   -0.022328    3.968403
 H    1.961331    0.962771    3.533982
 C    4.317242   -3.442784   -0.011121
 C    1.459232   -1.893167   -3.771714
 H    1.384355   -1.809504   -4.857196
 H    0.649346   -2.542003   -3.434080
 H    1.293681   -0.901417   -3.353826
 C   -1.397576    3.747902   -0.914502
 H   -0.525187    4.185535   -0.459225
 C   -3.972724    1.495882    2.845746
 H   -4.761662    2.221211    2.993949
 C    6.116593    2.104106    0.449489
 H    6.846480    1.460853    0.944051
 H    6.657937    2.724059   -0.267564
 H    5.677718    2.755512    1.207546
 C    3.977300    2.076183   -0.904650
 C    2.830419   -2.448216   -3.397058
 C   -2.510738   -4.490717   -0.780389
 C   -2.414648    3.134853    3.981540
 C   -3.120226   -5.637578   -1.595279
 H   -4.210072   -5.619521   -1.590481
 H   -2.785088   -5.599967   -2.633365
 H   -2.809288   -6.594460   -1.170933
 C    2.400435   -2.228902    4.410533
 H    2.854086   -3.206786    4.383443
 C   -4.134287   -2.921459   -1.911488
 H   -4.872705   -3.701797   -1.809459
 C    2.820219   -1.089835    3.672701
 H    3.641301   -1.053398    2.977503
 C    1.247667   -1.866861    5.158601
 H    0.672290   -2.521287    5.793359
 C    5.057934    1.239621   -0.230775
 C    3.897890   -1.502580   -3.955746
 H    3.819001   -1.453066   -5.043983
 H    3.768017   -0.492871   -3.564667
 H    4.906663   -1.835853   -3.708521
 C   -1.916243    4.046354   -2.201915
 H   -1.516826    4.769412   -2.894953
 C   -3.198868    2.370235   -1.290649
 H   -3.920189    1.579475   -1.172288
 C   -3.464735    3.396912    5.067226
 H   -3.242603    4.334335    5.581515
 H   -4.470479    3.479425    4.654811
 H   -3.468528    2.593802    5.806518
 C   -4.282052    0.291300    2.217671
 C    4.490182    6.150689   -2.304004
 H    4.601451    7.237368   -2.303701
 H    5.364131    5.724827   -1.810370
 H    4.489835    5.806685   -3.339904
 C    2.985573   -3.830050   -4.046970
 H    2.847077   -3.754293   -5.127803
 H    3.973044   -4.255035   -3.862996
 H    2.242326   -4.526143   -3.654144
 C   -1.035922    3.164311    4.639009
 H   -0.887852    4.126431    5.132739
 H   -0.937050    2.383117    5.395213
 H   -0.236520    3.041647    3.908324
 C    4.413840    0.344480    0.832049
 H    3.713234   -0.367821    0.396898
 H    5.182931   -0.235098    1.347328
 H    3.878893    0.943696    1.569145
 C    5.621767   -4.056095    0.487359
 C   -5.863468   -1.519687   -3.171192
 C   -3.083948   -4.522370    0.640737
 H   -4.164865   -4.371182    0.628250
 H   -2.878472   -5.484465    1.116640
 H   -2.633780   -3.740353    1.251391
 C   -3.030283    3.192241   -2.436845
 H   -3.619238    3.153394   -3.339239
 C   -2.476729    4.250350    2.930909
 H   -2.335160    5.225072    3.403860
 H   -1.695096    4.118440    2.182514
 H   -3.437576    4.257377    2.414288
 C    5.742724    0.361136   -1.281991
 H    5.043879   -0.357184   -1.705734
 H    6.148548    0.967555   -2.093714
 H    6.561749   -0.201146   -0.829918
 C    5.842398   -5.403360   -0.211861
 H    6.770556   -5.863438    0.134776
 H    5.019556   -6.088100    0.000858
 H    5.908927   -5.287150   -1.294030
 C   -1.001537   -4.715656   -0.720464
 H   -0.792493   -5.703142   -0.304529
 H   -0.553732   -4.666523   -1.714734
 H   -0.505319   -3.986110   -0.085832
 C   -5.722120   -0.000147    1.809116
 C   -6.849160   -2.623563   -2.794243
 H   -6.533336   -3.596804   -3.173366
 H   -6.970069   -2.699053   -1.712254
 H   -7.827035   -2.404601   -3.226792
 C    5.607822   -4.291932    1.996083
 H    6.560786   -4.722786    2.307944
 H    5.467892   -3.360838    2.548285
 H    4.818454   -4.986457    2.289035
 C    6.786060   -3.114662    0.160261
 H    7.731376   -3.552542    0.488410
 H    6.858375   -2.919325   -0.909809
 H    6.659394   -2.156588    0.666006
 C   -5.704886   -1.505223   -4.697558
 H   -5.040593   -0.700908   -5.016819
 H   -5.283152   -2.447683   -5.051141
 H   -6.673556   -1.358103   -5.181245
 C   -6.563943   -0.157331    3.082485
 H   -6.543576    0.751591    3.685393
 H   -7.604207   -0.373227    2.827068
 H   -6.184406   -0.975646    3.696908
 C   -6.283535    1.156563    0.976371
 H   -6.283371    2.095955    1.529038
 H   -5.698572    1.305866    0.069558
 H   -7.314679    0.944080    0.685698
 C   -6.449955   -0.180174   -2.713907
 H   -5.808364    0.659110   -2.983091
 H   -7.422201   -0.016194   -3.183690
 H   -6.588558   -0.164487   -1.633632
 C   -5.831052   -1.283505    0.989845
 H   -5.535197   -2.159133    1.569642
 H   -6.866561   -1.431993    0.677578
 H   -5.209005   -1.247936    0.095008
Br    0.994357    2.369641    1.300815

178
compound_3c, electronic energy = -6023.49259631 a.u
Al   -0.316025    0.426628   -0.171492
Fe    1.342747    1.935505    2.269453
Fe   -0.862067   -1.525603   -3.219542
 C   -0.127159   -1.101774   -1.328686
 C    1.241544   -0.083420    2.471254
 C   -2.033488    3.326536    2.376006
 H   -1.231334    3.883859    2.836580
 C    0.864940   -2.539850   -2.855478
 H    1.523393   -2.924104   -3.618281
 C    1.995522   -0.233272   -2.480206
 C    0.940040   -1.242390   -2.277236
 C    0.109434    0.389724    1.709795
 C   -0.251198   -3.209173   -2.291062
 H   -0.588832   -4.205989   -2.525904
 C    0.086015    1.412417    3.803417
 H   -0.213374    2.028145    4.636471
 C    2.715195    1.958216   -3.224799
 C   -1.982557   -2.678833   -0.460942
 C    1.203599    0.549961    3.751270
 H    1.917317    0.386898    4.542548
 C   -1.856510    1.955824    2.194274
 C   -0.599796    1.303944    2.566406
 C    2.955867   -3.221555    1.261413
 C   -2.868401   -2.857227    1.792913
 C   -1.865542   -2.465287    0.911012
 H   -0.957402   -2.025672    1.295859
 C   -3.405143    6.048802    0.567154
 H   -3.525999    7.133989    0.601051
 H   -2.486877    5.819720    0.023866
 H   -4.238532    5.633824   -0.000318
 C   -3.136141   -3.277366   -0.958284
 H   -3.207271   -3.433517   -2.023872
 C   -4.023615   -3.414467    1.252814
 H   -4.821470   -3.708956    1.922960
 C    2.285528   -1.060122    2.130163
 C   -3.162538    3.964048    1.896469
 C    3.564458   -0.892321    2.654014
 H    3.774006    0.010314    3.211513
 C    3.283362   -0.503367   -2.022064
 H    3.469568   -1.455049   -1.545775
 C   -4.133037    3.191255    1.247723
 H   -5.003884    3.690223    0.848894
 C   -2.852534    1.209913    1.575820
 H   -2.718071    0.137557    1.476513
 C    2.177152    2.731699    0.572561
 H    2.047622    2.379767   -0.438828
 C   -3.349191    5.473412    1.988459
 C    1.721913    0.995569   -3.071526
 H    0.717455    1.178837   -3.415053
 C   -2.203082    6.150827    2.736141
 H   -2.386159    7.225321    2.790822
 H   -2.110778    5.775646    3.757116
 H   -1.248151    6.004023    2.228485
 C    1.999741   -2.222893    1.416714
 H    1.005409   -2.359286    1.020607
 C    4.556190   -1.850132    2.487407
 C   -0.963551   -0.345493   -4.894879
 H   -0.162017    0.271256   -5.265883
 C   -0.860922   -2.332475   -1.343119
 C   -1.960925    0.044581   -3.962458
 H   -2.043318    1.008733   -3.489861
 C   -4.179369   -3.635554   -0.115080
 C   -1.341261   -2.190623    3.700765
 H   -1.256553   -2.165992    4.788462
 H   -0.511599   -2.787526    3.318348
 H   -1.218134   -1.171149    3.338984
 C    1.379890    3.704575    1.238206
 H    0.507405    4.185492    0.828873
 C    3.990066    1.653756   -2.757808
 H    4.775001    2.389313   -2.872036
 C   -6.150152    1.854688   -0.267235
 H   -6.858827    1.216765   -0.798198
 H   -6.710930    2.413840    0.484046
 H   -5.734144    2.562725   -0.986455
 C   -4.007161    1.822009    1.080177
 C   -2.695007   -2.774898    3.308086
 C    2.644284   -4.537786    0.553787
 C    2.439742    3.313299   -3.870595
 C    3.288197   -5.715473    1.294659
 H    4.377294   -5.674047    1.277758
 H    2.965852   -5.745041    2.337040
 H    2.992082   -6.652888    0.819422
 C   -2.316319   -2.161066   -4.500881
 H   -2.719250   -3.161159   -4.517762
 C    4.230017   -3.004645    1.785328
 H    4.982510   -3.766311    1.651415
 C   -2.794890   -1.077738   -3.716050
 H   -3.618785   -1.111388   -3.023651
 C   -1.181677   -1.708916   -5.227685
 H   -0.572577   -2.305427   -5.887557
 C   -5.061495    0.988597    0.361615
 C   -3.790503   -1.902991    3.929065
 H   -3.701041   -1.911271    5.017586
 H   -3.702845   -0.868919    3.593860
 H   -4.788995   -2.259727    3.672901
 C    1.904024    3.880830    2.545726
 H    1.506938    4.534697    3.305571
 C    3.184966    2.301746    1.473112
 H    3.906504    1.526529    1.278124
 C    3.530557    3.641964   -4.896450
 H    3.304215    4.590656   -5.387651
 H    4.514028    3.738900   -4.436356
 H    3.591182    2.866491   -5.662311
 C    4.301523    0.432662   -2.163786
 C   -4.658369    5.785327    2.722914
 H   -4.809066    6.865385    2.785736
 H   -5.519707    5.356748    2.209867
 H   -4.638263    5.382756    3.737302
 C   -2.791145   -4.196042    3.879816
 H   -2.642870   -4.176234    4.961825
 H   -3.764127   -4.647158    3.681509
 H   -2.027074   -4.840096    3.440879
 C    1.093421    3.336699   -4.592467
 H    0.947710    4.311029   -5.062388
 H    1.049090    2.577737   -5.376168
 H    0.262264    3.174628   -3.906337
 C   -4.394730    0.174550   -0.751455
 H   -3.661990   -0.530419   -0.359999
 H   -5.146531   -0.408626   -1.287691
 H   -3.892022    0.829815   -1.463274
 C   -5.463803   -4.272563   -0.635494
 C    5.923623   -1.640303    3.131873
 C    3.205937   -4.472634   -0.870773
 H    4.283305   -4.298124   -0.856559
 H    3.017943   -5.409417   -1.401299
 H    2.733961   -3.666296   -1.431058
 C    3.021044    3.011375    2.692828
 H    3.614507    2.888239    3.584672
 C    2.430190    4.386730   -2.775063
 H    2.275087    5.375775   -3.212796
 H    1.627532    4.200868   -2.060624
 H    3.372905    4.399648   -2.225950
 C   -5.711729    0.030920    1.364540
 H   -4.987330   -0.686802    1.744302
 H   -6.132270    0.577351    2.210646
 H   -6.514646   -0.531609    0.884748
 C   -5.622850   -5.664209   -0.010351
 H   -6.535755   -6.141528   -0.373762
 H   -4.775820   -6.302400   -0.268101
 H   -5.681944   -5.610665    1.077142
 C    1.140155   -4.795941    0.492553
 H    0.951222   -5.763335    0.023205
 H    0.700521   -4.813497    1.491503
 H    0.620385   -4.044411   -0.095869
 C    5.740373    0.139187   -1.752578
 C    6.931983   -2.705626    2.706988
 H    6.630784   -3.702739    3.032171
 H    7.062778   -2.722469    1.623638
 H    7.902272   -2.492299    3.158990
 C   -5.457108   -4.423992   -2.155023
 H   -6.395618   -4.874899   -2.481999
 H   -5.360211   -3.459007   -2.655861
 H   -4.644127   -5.069026   -2.493058
 C   -6.660910   -3.398380   -0.246178
 H   -7.591712   -3.855413   -0.589364
 H   -6.728729   -3.265254    0.833698
 H   -6.578385   -2.409599   -0.699307
 C    5.752508   -1.707955    4.655429
 H    5.071535   -0.932893    5.009996
 H    5.344737   -2.674694    4.955847
 H    6.714469   -1.569405    5.154771
 C    6.597324    0.050413   -3.022610
 H    6.574235    0.986017   -3.583028
 H    7.636937   -0.166803   -2.765696
 H    6.233005   -0.742112   -3.678651
 C    6.279497    1.262682   -0.861761
 H    6.265816    2.227676   -1.368279
 H    5.688855    1.357964    0.048603
 H    7.312799    1.052987   -0.576656
 C    6.489679   -0.268762    2.749759
 H    5.831803    0.544364    3.057165
 H    7.455574   -0.113097    3.235194
 H    6.635377   -0.194114    1.672890
 C    5.855895   -1.179379   -0.993179
 H    5.571903   -2.029484   -1.615301
 H    6.890530   -1.332961   -0.680443
 H    5.227742   -1.191294   -0.102257
 I   -1.099225    2.573291   -1.228035

178
compound_4a, electronic energy = -6185.82440568 a.u
Cl    0.124656   -3.322940    1.033516
Al   -0.818518   -1.685696    0.041279
 C   -2.275062   -0.729158    0.870375
 C   -3.512063   -0.730363    0.133563
 C   -4.439341    0.127114    0.784611
 H   -5.461590    0.298779    0.487149
 C   -3.796501    0.661869    1.931753
 H   -4.245035    1.312000    2.666069
 C   -2.470557    0.137808    1.994754
Fe   -3.829922   -1.373510    2.036524
 C   -3.411564   -3.279103    2.649292
 H   -2.533920   -3.834965    2.360074
 C   -4.651464   -3.243784    1.953623
 H   -4.885095   -3.768909    1.041703
 C   -5.517285   -2.352186    2.642025
 H   -6.519563   -2.088543    2.345169
 C   -4.813530   -1.835983    3.764328
 H   -5.186481   -1.109773    4.468344
 C   -3.512981   -2.407480    3.767849
 H   -2.728082   -2.181777    4.471047
 C   -3.610249   -1.480825   -1.121918
 C   -3.972478   -0.855196   -2.302777
 H   -4.316347    0.169940   -2.260688
 C   -3.823189   -1.499635   -3.531450
 C   -3.322192   -2.795129   -3.538637
 H   -3.184943   -3.298509   -4.483814
 C   -2.981410   -3.472016   -2.366174
 C   -3.132041   -2.797186   -1.163095
 H   -2.922640   -3.293288   -0.222801
 C   -4.153367   -0.743514   -4.813203
 C   -3.201288    0.454332   -4.931155
 H   -2.162583    0.121824   -4.953529
 H   -3.407344    1.013156   -5.846922
 H   -3.313477    1.135723   -4.087890
 C   -3.992385   -1.611541   -6.058780
 H   -2.962832   -1.951086   -6.184113
 H   -4.643229   -2.487406   -6.027350
 H   -4.257419   -1.030984   -6.944065
 C   -5.601556   -0.243602   -4.754891
 H   -6.297365   -1.079626   -4.663854
 H   -5.764246    0.422563   -3.907331
 H   -5.846388    0.308179   -5.665100
 C   -2.415285   -4.884765   -2.437943
 C   -1.002868   -4.800548   -3.032089
 H   -1.019377   -4.362033   -4.030761
 H   -0.359865   -4.179112   -2.408162
 H   -0.560881   -5.797097   -3.102028
 C   -3.298689   -5.764914   -3.328976
 H   -4.316935   -5.815550   -2.938812
 H   -3.348569   -5.394099   -4.352746
 H   -2.896297   -6.779364   -3.365031
 C   -2.327354   -5.538646   -1.060109
 H   -3.305168   -5.587826   -0.576524
 H   -1.956481   -6.559570   -1.165186
 H   -1.639471   -5.011219   -0.399186
 C   -1.440579    0.492587    2.975558
 C   -1.250142    1.830499    3.300094
 H   -1.910264    2.566744    2.862005
 C   -0.184938    2.236766    4.095531
 C    0.646628    1.254197    4.624543
 H    1.463003    1.551812    5.262716
 C    0.460769   -0.102196    4.355474
 C   -0.572323   -0.463600    3.497236
 H   -0.728418   -1.500510    3.230590
 C    0.065284    3.726940    4.297419
 C    0.403245    4.344587    2.932585
 H    1.287885    3.873003    2.502147
 H   -0.411287    4.219361    2.219287
 H    0.599466    5.414260    3.037011
 C    1.225406    3.995962    5.252462
 H    1.042689    3.569404    6.240778
 H    2.164003    3.590421    4.870887
 H    1.356779    5.072733    5.372930
 C   -1.193085    4.395042    4.862889
 H   -1.460952    3.964728    5.829705
 H   -1.021941    5.465100    4.999775
 H   -2.046685    4.278527    4.194757
 C    1.345839   -1.178871    4.981953
 C    2.216789   -1.830610    3.902478
 H    1.606562   -2.282856    3.120686
 H    2.882044   -1.097574    3.443691
 H    2.833519   -2.618571    4.341166
 C    0.458289   -2.253459    5.622662
 H   -0.158193   -2.760716    4.880591
 H    1.077241   -3.010092    6.109603
 H   -0.202505   -1.816417    6.373582
 C    2.264322   -0.612067    6.063017
 H    1.698127   -0.120847    6.856636
 H    2.838945   -1.423357    6.513317
 H    2.977705    0.105627    5.654544
 C   -0.127047   -1.235866   -1.669851
 C    1.189411   -1.567993   -2.130786
 H    1.768373   -2.421269   -1.813360
 C    1.652800   -0.543903   -2.992818
 H    2.627713   -0.496706   -3.451916
 C    0.635193    0.445718   -3.081340
 H    0.698140    1.377296   -3.621389
 C   -0.450275    0.023838   -2.276173
 H   -1.350970    0.589916   -2.100627
Fe    1.232583    0.207278   -1.134302
 C    2.638471    1.610914   -0.714620
 H    3.216349    2.096020   -1.484166
 C    2.972825    0.376771   -0.078019
 C    1.895916    0.057495    0.799764
 H    1.840839   -0.799045    1.448265
 C    0.918356    1.075104    0.700084
 H    0.009582    1.131145    1.269733
 C    1.364497    2.043511   -0.239807
 C    4.144265   -0.464986   -0.320385
 C    5.289683    0.047109   -0.909630
 H    5.318401    1.097822   -1.168093
 C    6.399490   -0.761117   -1.161230
 C    6.329948   -2.096853   -0.794847
 H    7.178060   -2.739863   -0.980581
 C    5.193035   -2.645237   -0.189961
 C    4.109877   -1.816672    0.036947
 H    3.205597   -2.212411    0.475595
 C    7.634314   -0.151470   -1.817470
 C    8.745784   -1.176726   -2.028632
 H    8.423605   -1.992964   -2.677802
 H    9.602836   -0.694529   -2.502198
 H    9.086091   -1.603228   -1.083326
 C    7.245897    0.425385   -3.184775
 H    6.853205   -0.357322   -3.836368
 H    6.482056    1.198100   -3.092060
 H    8.117030    0.870949   -3.670635
 C    8.177426    0.971898   -0.925397
 H    7.436516    1.757289   -0.773060
 H    8.458995    0.583861    0.055056
 H    9.060340    1.425852   -1.381439
 C    5.178758   -4.123368    0.184310
 C    6.320405   -4.405485    1.168952
 H    7.293098   -4.165325    0.738263
 H    6.200380   -3.812753    2.077549
 H    6.327716   -5.461794    1.447394
 C    5.375772   -4.965782   -1.082252
 H    6.322141   -4.737693   -1.574022
 H    5.372911   -6.029693   -0.834316
 H    4.572645   -4.779492   -1.797597
 C    3.864101   -4.539101    0.840001
 H    3.676188   -3.981456    1.758847
 H    3.010959   -4.390176    0.176882
 H    3.902575   -5.599310    1.096560
 C    0.588630    3.209331   -0.660565
 C    1.214726    4.338887   -1.186515
 H    2.292609    4.342180   -1.261520
 C    0.477895    5.444117   -1.586097
 C   -0.911803    5.394502   -1.452936
 H   -1.492937    6.249035   -1.768330
 C   -1.566097    4.285680   -0.930417
 C   -0.794720    3.199106   -0.531416
 H   -1.272308    2.312624   -0.133970
 C    1.129151    6.702176   -2.151741
 C    2.648875    6.579834   -2.234938
 H    2.951845    5.757272   -2.885493
 H    3.067982    7.499834   -2.646263
 H    3.095520    6.422532   -1.251567
 C    0.790396    7.893930   -1.247181
 H   -0.286005    8.057049   -1.185741
 H    1.161780    7.726945   -0.234568
 H    1.247840    8.807255   -1.634609
 C    0.589222    6.962980   -3.563517
 H    0.817049    6.125182   -4.225029
 H   -0.492140    7.102629   -3.561104
 H    1.043158    7.863874   -3.982776
 C   -3.082632    4.216541   -0.783117
 C   -3.606144    2.980771   -1.525246
 H   -3.192774    2.061495   -1.111110
 H   -4.693625    2.920031   -1.440000
 H   -3.346215    3.028960   -2.584075
 C   -3.430980    4.091965    0.704103
 H   -3.045061    4.944155    1.266426
 H   -4.513942    4.049316    0.841328
 H   -3.008363    3.180836    1.124978
 C   -3.778747    5.452023   -1.346994
 H   -3.477733    6.360353   -0.821891
 H   -3.567508    5.583613   -2.409934
 H   -4.859107    5.347341   -1.232370
 
 178
compound_4b, electronic energy = -8299.81770975 a.u
Br    0.087880   -3.344689    1.081506
Al   -0.874065   -1.569670   -0.013726
 C   -2.343383   -0.594624    0.767841
 C   -3.551651   -0.587434   -0.015279
 C   -4.491580    0.286633    0.593919
 H   -5.499514    0.469279    0.256823
 C   -3.885336    0.822092    1.760906
 H   -4.352986    1.483106    2.473211
 C   -2.569243    0.283071    1.877659
Fe   -3.950249   -1.211201    1.878639
 C   -3.594587   -3.122926    2.514873
 H   -2.720109   -3.699570    2.258787
 C   -4.809069   -3.064025    1.777594
 H   -5.023477   -3.589255    0.861058
 C   -5.677332   -2.149615    2.432185
 H   -6.662845   -1.865215    2.100396
 C   -5.000181   -1.642848    3.574990
 H   -5.380060   -0.904351    4.262335
 C   -3.713711   -2.243196    3.625045
 H   -2.947806   -2.032413    4.353247
 C   -3.604956   -1.347357   -1.268233
 C   -3.893783   -0.724407   -2.470803
 H   -4.220062    0.307143   -2.453948
 C   -3.693839   -1.381987   -3.684887
 C   -3.219373   -2.687576   -3.656783
 H   -3.044555   -3.200370   -4.590253
 C   -2.956202   -3.362737   -2.463992
 C   -3.152626   -2.673590   -1.274761
 H   -3.003042   -3.165619   -0.321327
 C   -3.946381   -0.632388   -4.988010
 C   -2.971864    0.550288   -5.068217
 H   -1.938451    0.202607   -5.036787
 H   -3.124400    1.104038   -5.997440
 H   -3.115156    1.240651   -4.237023
 C   -3.736124   -1.513964   -6.216670
 H   -2.707287   -1.871285   -6.286052
 H   -4.402235   -2.378821   -6.211903
 H   -3.945652   -0.936955   -7.118984
 C   -5.388074   -0.110951   -5.006881
 H   -6.100031   -0.935882   -4.943815
 H   -5.582968    0.565259   -4.174192
 H   -5.578633    0.435892   -5.932908
 C   -2.418023   -4.788230   -2.491472
 C   -0.944729   -4.729514   -2.917248
 H   -0.836018   -4.264778   -3.898200
 H   -0.361627   -4.143988   -2.206003
 H   -0.522911   -5.736183   -2.963630
 C   -3.208108   -5.640970   -3.489919
 H   -4.268650   -5.661736   -3.232207
 H   -3.116125   -5.272376   -4.511501
 H   -2.833919   -6.666581   -3.477242
 C   -2.506716   -5.458757   -1.121111
 H   -3.534169   -5.479828   -0.752088
 H   -2.157359   -6.489770   -1.197152
 H   -1.880954   -4.961111   -0.380403
 C   -1.571070    0.629718    2.893731
 C   -1.361335    1.965882    3.210592
 H   -1.984546    2.713478    2.739466
 C   -0.321332    2.354837    4.048117
 C    0.461880    1.358713    4.621965
 H    1.256752    1.643892    5.292293
 C    0.253623    0.003174    4.360798
 C   -0.750088   -0.341660    3.463050
 H   -0.922088   -1.376158    3.199749
 C   -0.048553    3.840809    4.252308
 C    0.350212    4.447215    2.899093
 H    1.240827    3.957724    2.502422
 H   -0.439696    4.335649    2.156487
 H    0.563008    5.513236    3.008129
 C    1.081397    4.091281    5.247668
 H    0.853951    3.675018    6.231066
 H    2.024297    3.663475    4.902647
 H    1.231189    5.165779    5.366887
 C   -1.313592    4.534834    4.769876
 H   -1.624237    4.113440    5.727784
 H   -1.127417    5.602071    4.909279
 H   -2.144404    4.431246    4.071548
 C    1.099509   -1.080779    5.028032
 C    2.119932   -1.626086    4.022622
 H    1.618957   -2.085614    3.170527
 H    2.771223   -0.831392    3.655878
 H    2.744298   -2.389305    4.493288
 C    0.200308   -2.231506    5.494980
 H   -0.290708   -2.727699    4.658025
 H    0.797577   -2.983432    6.014823
 H   -0.569430   -1.873068    6.181044
 C    1.855784   -0.545406    6.243958
 H    1.178283   -0.094773    6.971728
 H    2.381885   -1.366068    6.734732
 H    2.603912    0.198119    5.965165
 C   -0.107165   -1.135962   -1.696442
 C    1.213615   -1.511365   -2.108277
 H    1.751384   -2.382966   -1.769122
 C    1.739997   -0.505953   -2.955594
 H    2.732319   -0.490738   -3.378179
 C    0.758027    0.514934   -3.083632
 H    0.869663    1.441630   -3.624173
 C   -0.368474    0.131215   -2.316488
 H   -1.256399    0.726103   -2.174968
Fe    1.277397    0.266731   -1.116051
 C    2.680276    1.662909   -0.661066
 H    3.269078    2.154611   -1.418059
 C    3.003244    0.421997   -0.032951
 C    1.913643    0.095932    0.825458
 H    1.847489   -0.769203    1.461016
 C    0.938220    1.116481    0.723175
 H    0.022972    1.171582    1.283593
 C    1.400864    2.093754   -0.200434
 C    4.178030   -0.417032   -0.269085
 C    5.334327    0.107060   -0.825741
 H    5.367397    1.162936   -1.061615
 C    6.449209   -0.695504   -1.072447
 C    6.372994   -2.038398   -0.735005
 H    7.224769   -2.677487   -0.917440
 C    5.224899   -2.599272   -0.163625
 C    4.136979   -1.775687    0.059867
 H    3.224270   -2.179701    0.473248
 C    7.696335   -0.072292   -1.691621
 C    8.812099   -1.092958   -1.902384
 H    8.502874   -1.895576   -2.574437
 H    9.677982   -0.601073   -2.349166
 H    9.134224   -1.538934   -0.959697
 C    7.334478    0.533008   -3.053901
 H    6.955152   -0.235955   -3.729350
 H    6.568501    1.303477   -2.960087
 H    8.214724    0.988804   -3.513117
 C    8.221428    1.032166   -0.765793
 H    7.477414    1.814276   -0.611736
 H    8.483746    0.623715    0.211699
 H    9.113006    1.495410   -1.194824
 C    5.205568   -4.085055    0.178811
 C    6.326950   -4.386643    1.180777
 H    7.307930   -4.136040    0.775590
 H    6.187084   -3.813575    2.099091
 H    6.330320   -5.448645    1.436721
 C    5.430049   -4.900210   -1.100993
 H    6.386261   -4.661300   -1.567953
 H    5.423094   -5.969149   -0.875805
 H    4.641810   -4.699194   -1.828814
 C    3.878228   -4.516422    0.797243
 H    3.668710   -3.978329    1.723165
 H    3.039914   -4.354715    0.118405
 H    3.912685   -5.581726    1.032311
 C    0.645793    3.271942   -0.625064
 C    1.303763    4.406566   -1.098896
 H    2.383932    4.401768   -1.123752
 C    0.595139    5.525640   -1.509673
 C   -0.799335    5.483101   -1.444709
 H   -1.359076    6.346978   -1.772799
 C   -1.485722    4.370006   -0.975099
 C   -0.742019    3.270361   -0.557441
 H   -1.242567    2.380795   -0.196186
 C    1.281229    6.789582   -2.017821
 C    2.802411    6.657844   -2.028539
 H    3.132047    5.846624   -2.680376
 H    3.247145    7.582981   -2.399456
 H    3.198816    6.477036   -1.027823
 C    0.905742    7.965877   -1.107597
 H   -0.171436    8.134844   -1.095135
 H    1.226640    7.776972   -0.081677
 H    1.386618    8.883446   -1.454469
 C    0.813037    7.081463   -3.448989
 H    1.067434    6.254666   -4.114641
 H   -0.266183    7.229349   -3.496827
 H    1.293097    7.986645   -3.827959
 C   -3.008458    4.314313   -0.905906
 C   -3.505214    3.077272   -1.663705
 H   -3.123842    2.157383   -1.221618
 H   -4.596157    3.027867   -1.633747
 H   -3.191194    3.114081   -2.708280
 C   -3.432904    4.206605    0.562314
 H   -3.068392    5.060730    1.135898
 H   -4.521714    4.173675    0.645416
 H   -3.039355    3.295868    1.010504
 C   -3.664377    5.550365   -1.515397
 H   -3.390035    6.460394   -0.978845
 H   -3.391763    5.674838   -2.565144
 H   -4.750033    5.451450   -1.461910

178
compound_4c, electronic energy = -6023.49266643 a.u
 I    0.033484   -3.388278    1.207934
Al   -0.944802   -1.437163   -0.044514
 C   -2.424337   -0.421347    0.662316
 C   -3.597338   -0.392842   -0.172118
 C   -4.539207    0.510851    0.388979
 H   -5.526795    0.715876    0.007478
 C   -3.969620    1.042361    1.576496
 H   -4.449510    1.722649    2.261918
 C   -2.673851    0.473088    1.753809
Fe   -4.095154   -0.986410    1.707862
 C   -3.846732   -2.912239    2.358745
 H   -2.990407   -3.529584    2.138488
 C   -5.028258   -2.801137    1.575986
 H   -5.230062   -3.317577    0.651627
 C   -5.879480   -1.848449    2.197557
 H   -6.838192   -1.521163    1.828822
 C   -5.224034   -1.369739    3.364837
 H   -5.596768   -0.614042    4.037250
 C   -3.968202   -2.026149    3.463290
 H   -3.222754   -1.850959    4.221286
 C   -3.617542   -1.164782   -1.419142
 C   -3.829904   -0.545310   -2.639608
 H   -4.120116    0.496909   -2.647491
 C   -3.601060   -1.223429   -3.836862
 C   -3.178916   -2.545878   -3.774816
 H   -2.985059   -3.075670   -4.694726
 C   -2.994504   -3.216748   -2.565215
 C   -3.214095   -2.506054   -1.392401
 H   -3.121934   -2.990999   -0.428264
 C   -3.767428   -0.480435   -5.157566
 C   -2.743949    0.661767   -5.207847
 H   -1.727531    0.274047   -5.127795
 H   -2.834115    1.209795   -6.148545
 H   -2.895459    1.367162   -4.390865
 C   -3.539930   -1.384605   -6.366597
 H   -2.524003   -1.782622   -6.387777
 H   -4.239238   -2.222727   -6.381352
 H   -3.687822   -0.810992   -7.283178
 C   -5.184959    0.097270   -5.244852
 H   -5.931387   -0.698059   -5.204052
 H   -5.388504    0.791075   -4.428879
 H   -5.313348    0.639606   -6.184141
 C   -2.513383   -4.662962   -2.552357
 C   -1.008895   -4.663762   -2.855231
 H   -0.802056   -4.199706   -3.820614
 H   -0.462030   -4.106583   -2.094162
 H   -0.625960   -5.686766   -2.873899
 C   -3.249601   -5.487292   -3.613662
 H   -4.328864   -5.458459   -3.452545
 H   -3.048969   -5.133845   -4.624976
 H   -2.924834   -6.528338   -3.562116
 C   -2.744179   -5.326436   -1.194963
 H   -3.798636   -5.301397   -0.912652
 H   -2.433812   -6.371557   -1.242086
 H   -2.161000   -4.854890   -0.404077
 C   -1.702498    0.807712    2.800318
 C   -1.429607    2.140128    3.077740
 H   -1.991726    2.904419    2.559407
 C   -0.400582    2.501075    3.943633
 C    0.307714    1.484992    4.573438
 H    1.098008    1.749210    5.258222
 C    0.029211    0.132816    4.356127
 C   -0.963043   -0.187294    3.439212
 H   -1.190798   -1.217400    3.207994
 C   -0.067095    3.977493    4.127424
 C    0.392551    4.545960    2.777910
 H    1.272538    4.014547    2.413095
 H   -0.380139    4.457142    2.014651
 H    0.646846    5.603631    2.878556
 C    1.045813    4.196814    5.148991
 H    0.773854    3.810789    6.133393
 H    1.977222    3.720574    4.837645
 H    1.240618    5.265735    5.252248
 C   -1.315401    4.731614    4.600312
 H   -1.667790    4.339787    5.556327
 H   -1.089211    5.792714    4.727048
 H   -2.131235    4.648918    3.881765
 C    0.811232   -0.956015    5.089624
 C    2.030350   -1.353221    4.248620
 H    1.715445   -1.814226    3.312421
 H    2.648414   -0.484997    4.015377
 H    2.644232   -2.078713    4.787872
 C   -0.058063   -2.196449    5.314069
 H   -0.351438   -2.665970    4.375444
 H    0.501293   -2.939457    5.885840
 H   -0.961618   -1.947689    5.874093
 C    1.294636   -0.465568    6.457321
 H    0.466299   -0.086279    7.058595
 H    1.757850   -1.292630    6.998481
 H    2.043446    0.322532    6.372459
 C   -0.094409   -1.072840   -1.704493
 C    1.221808   -1.525517   -2.047186
 H    1.695688   -2.416092   -1.664890
 C    1.836787   -0.570662   -2.892793
 H    2.846810   -0.616341   -3.268689
 C    0.915811    0.495047   -3.089266
 H    1.098838    1.399290   -3.648045
 C   -0.261988    0.189771   -2.364840
 H   -1.123507    0.832253   -2.278701
Fe    1.334920    0.272013   -1.094306
 C    2.733776    1.667051   -0.621376
 H    3.326884    2.163315   -1.371995
 C    3.053024    0.424120    0.002763
 C    1.957557    0.093497    0.850424
 H    1.884843   -0.778725    1.475474
 C    0.979673    1.113491    0.745900
 H    0.062550    1.170293    1.304887
 C    1.451216    2.096051   -0.169649
 C    4.231017   -0.410350   -0.234463
 C    5.390417    0.126633   -0.772218
 H    5.422447    1.186748   -0.988231
 C    6.509154   -0.668289   -1.025245
 C    6.433109   -2.017438   -0.713995
 H    7.287469   -2.651302   -0.902453
 C    5.282167   -2.591526   -0.161818
 C    4.190437   -1.774720    0.069574
 H    3.275227   -2.187565    0.469187
 C    7.759352   -0.030711   -1.623153
 C    8.879641   -1.044433   -1.843201
 H    8.578216   -1.835533   -2.532242
 H    9.747755   -0.542226   -2.273869
 H    9.195295   -1.506567   -0.906124
 C    7.406554    0.597939   -2.977225
 H    7.035104   -0.159848   -3.669475
 H    6.637445    1.364310   -2.875809
 H    8.289046    1.064537   -3.421017
 C    8.273921    1.058415   -0.673555
 H    7.526619    1.835795   -0.511669
 H    8.529457    0.633300    0.298608
 H    9.167660    1.531478   -1.087064
 C    5.264892   -4.084144    0.149630
 C    6.383188   -4.405110    1.148983
 H    7.365222   -4.144664    0.752723
 H    6.239277   -3.851855    2.078740
 H    6.387305   -5.472283    1.382339
 C    5.494968   -4.871580   -1.146454
 H    6.452488   -4.621475   -1.604768
 H    5.488671   -5.945094   -0.944201
 H    4.709001   -4.655924   -1.872537
 C    3.936359   -4.530931    0.753862
 H    3.721254   -4.011381    1.689138
 H    3.100733   -4.357852    0.074388
 H    3.971895   -5.600584    0.968047
 C    0.725223    3.293091   -0.593210
 C    1.427329    4.430858   -0.990847
 H    2.506839    4.406310   -0.954494
 C    0.762832    5.576778   -1.399221
 C   -0.633010    5.555620   -1.416685
 H   -1.158971    6.439250   -1.747506
 C   -1.363753    4.440207   -1.026570
 C   -0.664060    3.313872   -0.600027
 H   -1.196815    2.423711   -0.289366
 C    1.496754    6.846499   -1.817568
 C    3.013752    6.686521   -1.750092
 H    3.365393    5.895269   -2.414859
 H    3.493909    7.616856   -2.058566
 H    3.350925    6.459154   -0.737245
 C    1.090369    7.991375   -0.880844
 H    0.016943    8.179145   -0.920272
 H    1.350639    7.754498    0.152261
 H    1.604367    8.913455   -1.162006
 C    1.113591    7.204653   -3.258822
 H    1.390734    6.400735   -3.943151
 H    0.041363    7.374904   -3.359684
 H    1.628931    8.115178   -3.573108
 C   -2.888837    4.419036   -1.051798
 C   -3.368007    3.187178   -1.827962
 H   -3.037801    2.262418   -1.356687
 H   -4.459592    3.164274   -1.864202
 H   -2.990422    3.207146   -2.851772
 C   -3.403849    4.338391    0.388286
 H   -3.052639    5.189545    0.974505
 H   -4.496200    4.333108    0.406442
 H   -3.060821    3.422966    0.866319
 C   -3.477912    5.662783   -1.712779
 H   -3.230777    6.571698   -1.161465
 H   -3.126821    5.777464   -2.740097
 H   -4.565992    5.580706   -1.738206



