57
(EPHEN)2CoQ SCF Done: -2797.68817258 A.U.
  Co     0.000000     0.000000     0.000000
  C      3.609156    -3.207615    -0.697117
  C      2.318740    -3.719623    -0.691068
  C      3.795878    -1.786743    -0.616811
  C      1.191848    -2.857768    -0.530321
  C      2.638439    -0.945764    -0.494053
  C      1.314664    -1.461080    -0.379264
  C      5.056501    -1.148820    -0.704674
  C      5.189521     0.320385    -0.775629
  C      3.987963     1.128164    -0.904932
  C      2.737354     0.482466    -0.649406
  H      4.461085    -3.899239    -0.810130
  H      2.161348    -4.802996    -0.807375
  H      0.193981    -3.323187    -0.540815
  C      3.946870     2.477327    -1.364707
  C      1.476492     1.149651    -0.703526
  C      1.502861     2.474641    -1.203184
  C      2.711962     3.117512    -1.543341
  H      4.857295     3.013966    -1.655740
  H      0.561369     3.022007    -1.364500
  H      2.693402     4.137264    -1.958250
  C     -3.946870    -2.477327     1.364707
  C     -2.711962    -3.117512     1.543341
  C     -3.987963    -1.128164     0.904932
  C     -1.502861    -2.474641     1.203184
  C     -2.737354    -0.482466     0.649406
  C     -1.476492    -1.149651     0.703526
  C     -5.189521    -0.320385     0.775629
  C     -5.056501     1.148820     0.704674
  C     -3.795878     1.786743     0.616811
  C     -2.638439     0.945764     0.494053
  H     -4.857295    -3.013966     1.655740
  H     -2.693402    -4.137264     1.958250
  H     -0.561369    -3.022007     1.364500
  C     -3.609156     3.207615     0.697117
  C     -1.314664     1.461080     0.379264
  C     -1.191848     2.857768     0.530321
  C     -2.318740     3.719623     0.691068
  H     -4.461085     3.899239     0.810130
  H     -0.193981     3.323187     0.540815
  H     -2.161348     4.802996     0.807375
  N     -6.452412    -0.769832     0.705702
  H     -7.163424    -0.026189     0.676949
  O     -6.228697     1.792237     0.727949
  H     -6.128589     2.761854     0.619698
  O      6.228697    -1.792237    -0.727949
  H      6.128589    -2.761854    -0.619698
  N      6.452412     0.769832    -0.705702
  H      7.163424     0.026189    -0.676949
  C      6.950337     2.133266    -0.594967
  H      7.956460     2.102210    -0.137033
  H      7.039790     2.615468    -1.592755
  H      6.278485     2.741233     0.043112
  C     -6.950337    -2.133266     0.594967
  H     -7.956460    -2.102210     0.137033
  H     -6.278485    -2.741233    -0.043112
  H     -7.039790    -2.615468     1.592755
57
(EPHEN)2Co SCF Done: -2797.68833409 A.U.
  Co     0.000000     0.000000     0.000000
  C      3.606875    -3.206018    -0.695839
  C      2.316257    -3.718694    -0.693580
  C      3.794224    -1.785905    -0.613521
  C      1.189156    -2.857500    -0.534542
  C      2.637876    -0.945543    -0.493065
  C      1.313718    -1.461708    -0.382640
  C      5.056561    -1.147389    -0.701112
  C      5.189524     0.319943    -0.774158
  C      3.987440     1.128352    -0.902951
  C      2.736699     0.482659    -0.648566
  H      4.458819    -3.897752    -0.808285
  H      2.159609    -4.802040    -0.810962
  H      0.191063    -3.322309    -0.545499
  C      3.946226     2.477290    -1.362771
  C      1.476147     1.150337    -0.705691
  C      1.501674     2.474331    -1.205073
  C      2.711716     3.117197    -1.543205
  H      4.856813     3.014208    -1.652689
  H      0.560260     3.021686    -1.366883
  H      2.693569     4.136967    -1.958088
  C     -3.946226    -2.477290     1.362771
  C     -2.711716    -3.117197     1.543205
  C     -3.987440    -1.128352     0.902951
  C     -1.501674    -2.474331     1.205073
  C     -2.736699    -0.482659     0.648566
  C     -1.476147    -1.150337     0.705691
  C     -5.189524    -0.319943     0.774158
  C     -5.056561     1.147389     0.701112
  C     -3.794224     1.785905     0.613521
  C     -2.637876     0.945543     0.493065
  H     -4.856813    -3.014208     1.652689
  H     -2.693569    -4.136967     1.958088
  H     -0.560260    -3.021686     1.366883
  C     -3.606875     3.206018     0.695839
  C     -1.313718     1.461708     0.382640
  C     -1.189156     2.857500     0.534542
  C     -2.316257     3.718694     0.693580
  H     -4.458819     3.897752     0.808285
  H     -0.191063     3.322309     0.545499
  H     -2.159609     4.802040     0.810962
  N     -6.453049    -0.770512     0.707790
  H     -7.164362    -0.027172     0.680783
  O     -6.227937     1.792781     0.723523
  H     -6.126615     2.761872     0.612442
  O      6.227937    -1.792781    -0.723523
  H      6.126615    -2.761872    -0.612442
  N      6.453049     0.770512    -0.707790
  H      7.164362     0.027172    -0.680783
  C      6.950764     2.134056    -0.597206
  H      7.958001     2.102894    -0.141700
  H      7.037883     2.617130    -1.594782
  H      6.280661     2.741408     0.043191
  C     -6.950764    -2.134056     0.597206
  H     -7.958001    -2.102894     0.141700
  H     -6.280661    -2.741408    -0.043191
  H     -7.037883    -2.617130     1.594782
57
(EPHEN)2CuQ SCF Done: -3055.40234477 A.U.
  Cu     0.000000     0.000000     0.000000
  C      3.542528    -3.188598    -0.706270
  C      2.232708    -3.686920    -0.751117
  C      3.756871    -1.785362    -0.605733
  C      1.105508    -2.826467    -0.657207
  C      2.608398    -0.941313    -0.499890
  C      1.279023    -1.450789    -0.443763
  C      5.033246    -1.135988    -0.659160
  C      5.166837     0.311689    -0.748727
  C      3.962191     1.127821    -0.891907
  C      2.711120     0.475926    -0.646332
  H      4.380920    -3.898033    -0.806083
  H      2.074313    -4.771120    -0.862255
  H      0.098547    -3.263645    -0.733854
  C      3.898671     2.463609    -1.369747
  C      1.450420     1.137236    -0.750793
  C      1.430170     2.422147    -1.305146
  C      2.652627     3.078551    -1.590222
  H      4.802148     3.019417    -1.645935
  H      0.482033     2.941945    -1.507729
  H      2.631406     4.105145    -1.989146
  C     -3.898671    -2.463609     1.369747
  C     -2.652627    -3.078551     1.590222
  C     -3.962191    -1.127821     0.891907
  C     -1.430170    -2.422147     1.305146
  C     -2.711120    -0.475926     0.646332
  C     -1.450420    -1.137236     0.750793
  C     -5.166837    -0.311689     0.748727
  C     -5.033246     1.135988     0.659160
  C     -3.756871     1.785362     0.605733
  C     -2.608398     0.941313     0.499890
  H     -4.802148    -3.019417     1.645935
  H     -2.631406    -4.105145     1.989146
  H     -0.482033    -2.941945     1.507729
  C     -3.542528     3.188598     0.706270
  C     -1.279023     1.450789     0.443763
  C     -1.105508     2.826467     0.657207
  C     -2.232708     3.686920     0.751117
  H     -4.380920     3.898033     0.806083
  H     -0.098547     3.263645     0.733854
  H     -2.074313     4.771120     0.862255
  N     -6.432355    -0.778215     0.692064
  H     -7.148903    -0.041646     0.655783
  O     -6.202010     1.795614     0.627237
  H     -6.087855     2.760009     0.500893
  O      6.202010    -1.795614    -0.627237
  H      6.087855    -2.760009    -0.500893
  N      6.432355     0.778215    -0.692064
  H      7.148903     0.041646    -0.655783
  C      6.914869     2.147740    -0.587347
  H      7.926724     2.128798    -0.141322
  H      6.989508     2.633694    -1.584603
  H      6.249561     2.748933     0.063327
  C     -6.914869    -2.147740     0.587347
  H     -7.926724    -2.128798     0.141322
  H     -6.249561    -2.748933    -0.063327
  H     -6.989508    -2.633694     1.584603
57
(EPHEN)2Cu SCF Done: -3055.41343550 A.U.
  Cu     0.000000     0.000000     0.000000
  C      3.561820    -3.211777    -0.693699
  C      2.270399    -3.717064    -0.705844
  C      3.750812    -1.791055    -0.607769
  C      1.141827    -2.850440    -0.558866
  C      2.596886    -0.945527    -0.479480
  C      1.280788    -1.464960    -0.379174
  C      5.008585    -1.149555    -0.696250
  C      5.142303     0.323541    -0.764233
  C      3.944194     1.133745    -0.905242
  C      2.697978     0.486245    -0.642770
  H      4.412921    -3.905120    -0.800498
  H      2.108046    -4.798756    -0.830327
  H      0.139131    -3.302672    -0.610051
  C      3.901980     2.483467    -1.367418
  C      1.446987     1.154198    -0.713632
  C      1.454100     2.459693    -1.243717
  C      2.666442     3.113732    -1.563083
  H      4.812179     3.021157    -1.656681
  H      0.505749     2.980384    -1.449386
  H      2.644087     4.128673    -1.989281
  C     -3.901980    -2.483467     1.367418
  C     -2.666442    -3.113732     1.563083
  C     -3.944194    -1.133745     0.905242
  C     -1.454100    -2.459693     1.243717
  C     -2.697978    -0.486245     0.642770
  C     -1.446987    -1.154198     0.713632
  C     -5.142303    -0.323541     0.764233
  C     -5.008585     1.149555     0.696250
  C     -3.750812     1.791055     0.607769
  C     -2.596886     0.945527     0.479480
  H     -4.812179    -3.021157     1.656681
  H     -2.644087    -4.128673     1.989281
  H     -0.505749    -2.980384     1.449386
  C     -3.561820     3.211777     0.693699
  C     -1.280788     1.464960     0.379174
  C     -1.141827     2.850440     0.558866
  C     -2.270399     3.717064     0.705844
  H     -4.412921     3.905120     0.800498
  H     -0.139131     3.302672     0.610051
  H     -2.108046     4.798756     0.830327
  N     -6.403234    -0.770780     0.676687
  H     -7.113191    -0.026413     0.633439
  O     -6.180508     1.790632     0.724476
  H     -6.081390     2.761114     0.619821
  O      6.180508    -1.790632    -0.724476
  H      6.081390    -2.761114    -0.619821
  N      6.403234     0.770780    -0.676687
  H      7.113191     0.026413    -0.633439
  C      6.902163     2.134728    -0.569671
  H      7.899716     2.105689    -0.093344
  H      7.009803     2.605909    -1.570700
  H      6.219447     2.749422     0.049917
  C     -6.902163    -2.134728     0.569671
  H     -7.899716    -2.105689     0.093344
  H     -6.219447    -2.749422    -0.049917
  H     -7.009803    -2.605909     1.570700
57
(EPHEN)2FeQ SCF Done: -2678.62213374 A.U.
  Fe     0.000000     0.000000     0.000000
  C      3.654458    -3.203368    -0.691647
  C      2.371208    -3.732563    -0.654759
  C      3.831315    -1.781891    -0.625305
  C      1.241674    -2.880726    -0.482738
  C      2.672453    -0.945907    -0.488065
  C      1.356230    -1.482541    -0.350153
  C      5.094893    -1.145285    -0.726658
  C      5.228047     0.315788    -0.797307
  C      4.023219     1.123935    -0.907198
  C      2.770409     0.483096    -0.640972
  H      4.511268    -3.886802    -0.817600
  H      2.223409    -4.818314    -0.759690
  H      0.247489    -3.352601    -0.479152
  C      3.990013     2.477419    -1.352144
  C      1.518169     1.173703    -0.674987
  C      1.552931     2.504549    -1.153181
  C      2.763132     3.137198    -1.504701
  H      4.903378     3.004217    -1.651147
  H      0.616043     3.063058    -1.297524
  H      2.750497     4.161232    -1.908876
  C     -3.990013    -2.477419     1.352144
  C     -2.763132    -3.137198     1.504701
  C     -4.023219    -1.123935     0.907198
  C     -1.552931    -2.504549     1.153181
  C     -2.770409    -0.483096     0.640972
  C     -1.518169    -1.173703     0.674987
  C     -5.228047    -0.315788     0.797307
  C     -5.094893     1.145285     0.726658
  C     -3.831315     1.781891     0.625305
  C     -2.672453     0.945907     0.488065
  H     -4.903378    -3.004217     1.651147
  H     -2.750497    -4.161232     1.908876
  H     -0.616043    -3.063058     1.297524
  C     -3.654458     3.203368     0.691647
  C     -1.356230     1.482541     0.350153
  C     -1.241674     2.880726     0.482738
  C     -2.371208     3.732563     0.654759
  H     -4.511268     3.886802     0.817600
  H     -0.247489     3.352601     0.479152
  H     -2.223409     4.818314     0.759690
  N     -6.493543    -0.768683     0.741067
  H     -7.203801    -0.024696     0.722621
  O     -6.265797     1.794735     0.753280
  H     -6.162780     2.763149     0.641519
  O      6.265797    -1.794735    -0.753280
  H      6.162780    -2.763149    -0.641519
  N      6.493543     0.768683    -0.741067
  H      7.203801     0.024696    -0.722621
  C      6.994150     2.129921    -0.622405
  H      8.007110     2.092554    -0.180160
  H      7.070219     2.626001    -1.614643
  H      6.334552     2.732007     0.034124
  C     -6.994150    -2.129921     0.622405
  H     -8.007110    -2.092554     0.180160
  H     -6.334552    -2.732007    -0.034124
  H     -7.070219    -2.626001     1.614643
57
(EPHEN)2FeT SCF Done: -2678.62526301 A.U.
  Fe     0.000000     0.000000     0.000000
  C      3.646238    -3.200939    -0.695369
  C      2.361697    -3.732057    -0.662486
  C      3.824112    -1.782056    -0.625854
  C      1.231829    -2.882651    -0.493638
  C      2.667272    -0.947461    -0.493012
  C      1.350454    -1.485647    -0.361206
  C      5.092214    -1.142671    -0.721264
  C      5.224265     0.313746    -0.796691
  C      4.017928     1.123020    -0.909208
  C      2.765369     0.482280    -0.645440
  H      4.502720    -3.884654    -0.822255
  H      2.216073    -4.817862    -0.769869
  H      0.236946    -3.352865    -0.492829
  C      3.984027     2.475431    -1.355712
  C      1.513547     1.174607    -0.683228
  C      1.545814     2.503887    -1.160458
  C      2.757699     3.135469    -1.510274
  H      4.897700     3.001988    -1.654269
  H      0.608865     3.061934    -1.305640
  H      2.745964     4.159201    -1.915245
  C     -3.984027    -2.475431     1.355712
  C     -2.757699    -3.135469     1.510274
  C     -4.017928    -1.123020     0.909208
  C     -1.545814    -2.503887     1.160458
  C     -2.765369    -0.482280     0.645440
  C     -1.513547    -1.174607     0.683228
  C     -5.224265    -0.313746     0.796691
  C     -5.092214     1.142671     0.721264
  C     -3.824112     1.782056     0.625854
  C     -2.667272     0.947461     0.493012
  H     -4.897700    -3.001988     1.654269
  H     -2.745964    -4.159201     1.915245
  H     -0.608865    -3.061934     1.305640
  C     -3.646238     3.200939     0.695369
  C     -1.350454     1.485647     0.361206
  C     -1.231829     2.882651     0.493638
  C     -2.361697     3.732057     0.662486
  H     -4.502720     3.884654     0.822255
  H     -0.236946     3.352865     0.492829
  H     -2.216073     4.817862     0.769869
  N     -6.490117    -0.770470     0.741993
  H     -7.201389    -0.027469     0.722170
  O     -6.261899     1.796137     0.736334
  H     -6.155216     2.762889     0.615651
  O      6.261899    -1.796137    -0.736334
  H      6.155216    -2.762889    -0.615651
  N      6.490117     0.770470    -0.741993
  H      7.201389     0.027469    -0.722170
  C      6.988841     2.132517    -0.620517
  H      8.001109     2.095532    -0.176597
  H      7.066472     2.629779    -1.611937
  H      6.328378     2.732951     0.036324
  C     -6.988841    -2.132517     0.620517
  H     -8.001109    -2.095532     0.176597
  H     -6.328378    -2.732951    -0.036324
  H     -7.066472    -2.629779     1.611937
57
(EPHEN)2Fe SCF Done: -2745.36328763 A.U.
  Fe     0.000000     0.000000     0.000000
  C      3.411690    -3.178939    -0.706504
  C      2.106608    -3.654223    -0.803101
  C      3.632430    -1.771906    -0.587000
  C      1.011471    -2.761753    -0.700995
  C      2.470222    -0.946753    -0.513826
  N      1.185064    -1.440116    -0.508021
  C      4.906991    -1.126191    -0.601431
  C      5.043759     0.297007    -0.706150
  C      3.838504     1.099800    -0.895130
  C      2.577366     0.468018    -0.674750
  H      4.250461    -3.888946    -0.783707
  H      1.909876    -4.724924    -0.959405
  H     -0.025013    -3.120751    -0.771426
  C      3.784362     2.433455    -1.396099
  N      1.361994     1.108710    -0.806480
  C      1.352795     2.350574    -1.325786
  C      2.546662     3.030269    -1.645427
  H      4.697377     2.983227    -1.651442
  H      0.367941     2.808908    -1.496797
  H      2.491001     4.034358    -2.090302
  C     -3.784362    -2.433455     1.396099
  C     -2.546662    -3.030269     1.645427
  C     -3.838504    -1.099800     0.895130
  C     -1.352795    -2.350574     1.325786
  C     -2.577366    -0.468018     0.674750
  N     -1.361994    -1.108710     0.806480
  C     -5.043759    -0.297007     0.706150
  C     -4.906991     1.126191     0.601431
  C     -3.632430     1.771906     0.587000
  C     -2.470222     0.946753     0.513826
  H     -4.697377    -2.983227     1.651442
  H     -2.491001    -4.034358     2.090302
  H     -0.367941    -2.808908     1.496797
  C     -3.411690     3.178939     0.706504
  N     -1.185064     1.440116     0.508021
  C     -1.011471     2.761753     0.700995
  C     -2.106608     3.654223     0.803101
  H     -4.250461     3.888946     0.783707
  H      0.025013     3.120751     0.771426
  H     -1.909876     4.724924     0.959405
  N     -6.311029    -0.787266     0.677174
  H     -7.034091    -0.060556     0.652450
  O     -6.080709     1.801318     0.567942
  H     -5.964977     2.749632     0.364306
  O      6.080709    -1.801318    -0.567942
  H      5.964977    -2.749632    -0.364306
  N      6.311029     0.787266    -0.677174
  H      7.034091     0.060556    -0.652450
  C      6.768311     2.159950    -0.527032
  H      7.781812     2.145136    -0.083345
  H      6.838629     2.694669    -1.500274
  H      6.104668     2.729269     0.154795
  C     -6.768311    -2.159950     0.527032
  H     -7.781812    -2.145136     0.083345
  H     -6.104668    -2.729269    -0.154795
  H     -6.838629    -2.694669     1.500274
87
(EPHEN)2(PY)2CoISOMERQ SCF Done: -3589.69947233 A.U.
  Co    -0.002898     0.355794    -0.000994
  C      3.869357     0.729504    -3.030994
  C      2.635129     1.182286    -3.479700
  C      3.992663     0.191956    -1.710894
  C      1.504504     1.073353    -2.630986
  C      2.797686     0.170595    -0.912694
  N      1.583613     0.558382    -1.397462
  C      5.204740    -0.309639    -1.160552
  C      5.294911    -0.795206     0.172409
  C      4.119342    -0.682811     1.027617
  C      2.875495    -0.218287     0.466671
  H      4.747723     0.820865    -3.690278
  H      2.524324     1.624352    -4.480667
  H      0.515808     1.437544    -2.949869
  C      4.101484    -0.967028     2.423537
  N      1.733186    -0.072695     1.207635
  C      1.750884    -0.402202     2.502007
  C      2.922925    -0.839788     3.154650
  H      5.013912    -1.273275     2.945476
  H      0.800015    -0.312072     3.048319
  H      2.901327    -1.062131     4.231380
  C      0.086816     5.303704     0.210200
  C     -1.109925     4.597576    -0.085335
  C      1.261996     4.544283     0.447886
  C     -1.084146     3.208796    -0.121075
  C      1.182207     3.151344     0.373990
  N      0.040975     2.479945     0.101204
  C     -0.688074    -3.952857     0.985688
  C     -0.644200    -2.554494     0.960362
  H     -2.034698     5.160388    -0.276911
  H     -1.997552     2.633346    -0.338330
  C     -0.072080    -4.669050    -0.071600
  N     -0.044581    -1.840576    -0.015575
  C      0.546656    -2.528854    -1.024622
  C      0.558544    -3.917910    -1.097796
  H      1.028618    -1.922014    -1.807128
  H      1.044550    -4.445010    -1.931309
  O      6.372638    -0.364931    -1.867966
  H      6.221977    -0.275290    -2.827520
  N      6.509242    -1.300666     0.547610
  H      7.210926    -1.227045    -0.193714
  C      6.867865    -2.133284     1.683589
  H      7.819557    -2.647008     1.450282
  H      7.034296    -1.548448     2.615543
  H      6.105748    -2.917225     1.880495
  C     -4.044270    -0.836176    -2.568835
  C     -2.825896    -0.783764    -3.240942
  C     -4.131266    -0.448953    -1.200360
  C     -1.681428    -0.322284    -2.556959
  C     -2.888099    -0.071517    -0.575755
  N     -1.710631     0.029956    -1.268164
  C     -5.357902    -0.459490    -0.413965
  C     -5.268077    -0.181429     0.977445
  C     -4.043515     0.174526     1.607704
  C     -2.833070     0.201145     0.831991
  H     -4.926440    -1.200069    -3.105750
  H     -2.749544    -1.090655    -4.294089
  H     -0.707742    -0.258536    -3.065464
  C     -3.931380     0.562083     2.980404
  N     -1.619216     0.502276     1.376743
  C     -1.552398     0.881622     2.658311
  C     -2.695630     0.930457     3.495821
  H     -4.818455     0.604940     3.633011
  H     -0.562014     1.184859     3.030814
  H     -2.592952     1.258719     4.540457
  O     -6.460036    -0.223426     1.643486
  H     -6.337500    -0.226384     2.610867
  N     -6.609041    -0.735300    -0.893274
  H     -7.316399    -0.756020    -0.153983
  C     -7.116704    -0.705787    -2.255579
  H     -6.917993    -1.647405    -2.814320
  H     -8.215117    -0.579566    -2.214378
  H     -6.704706     0.149680    -2.831936
  H      2.077760     2.532277     0.542659
  H     -1.113411    -1.971021     1.768591
  H      2.224835     5.017055     0.682877
  H     -1.195379    -4.460408     1.816888
  O     -0.030933    -6.000059    -0.189733
  C     -0.650520    -6.824368     0.809702
  H     -0.183131    -6.666552     1.805734
  H     -1.743046    -6.628904     0.869295
  H     -0.482585    -7.867654     0.487825
  O      0.004618     6.635344     0.239474
  C      1.171900     7.420106     0.535640
  H      1.561549     7.188803     1.550264
  H      1.966488     7.255802    -0.223602
  H      0.843240     8.474011     0.500295
87
(EPHEN)2(PY)2CoISOMER SCF Done: -3589.72148206 A.U.
  Co     0.008148    -0.567149     0.014979
  C      3.669919    -0.814612    -2.982362
  C      2.438799    -1.346594    -3.345512
  C      3.846756    -0.262121    -1.675109
  C      1.359263    -1.291843    -2.432778
  C      2.711244    -0.299164    -0.794932
  N      1.489212    -0.749138    -1.211093
  C      5.063168     0.309393    -1.209303
  C      5.220280     0.794200     0.117143
  C      4.122122     0.597801     1.055814
  C      2.865606     0.072748     0.582971
  H      4.508093    -0.862283    -3.695859
  H      2.290450    -1.810266    -4.331553
  H      0.373805    -1.714081    -2.673979
  C      4.202635     0.843530     2.457261
  N      1.797016    -0.168892     1.403212
  C      1.910298     0.111296     2.702996
  C      3.101249     0.611439     3.276003
  H      5.134515     1.193241     2.913545
  H      1.027154    -0.078729     3.333827
  H      3.156265     0.792045     4.359483
  C      0.172359     4.258335    -0.240943
  C      0.438037     3.447715    -1.374552
  C     -0.144608     3.600241     0.973491
  C      0.376445     2.065212    -1.253978
  C     -0.175882     2.203614     0.993841
  N      0.075531     1.430118    -0.088483
  C     -1.247024    -4.585860    -0.227267
  C     -1.155034    -3.193356    -0.279272
  H      0.687123     3.923476    -2.333704
  H      0.571321     1.420316    -2.122089
  C     -0.140529    -5.328068     0.259195
  N     -0.055078    -2.505758     0.113310
  C      1.009638    -3.216050     0.580310
  C      1.008870    -4.601863     0.668744
  H      1.883142    -2.625985     0.892359
  H      1.884390    -5.146061     1.050593
  O      6.172035     0.434918    -1.998159
  H      5.958803     0.337914    -2.944964
  N      6.424000     1.373848     0.408141
  H      7.076807     1.342702    -0.379417
  C      6.812268     2.217315     1.526066
  H      7.699647     2.805860     1.225332
  H      6.011362     2.937060     1.798450
  H      7.098551     1.636004     2.430766
  C     -4.083307     0.877114    -2.573721
  C     -3.003383     0.487077    -3.360365
  C     -4.016857     0.766162    -1.154458
  C     -1.849825    -0.037661    -2.735298
  C     -2.799627     0.203341    -0.626291
  N     -1.753204    -0.194463    -1.413491
  C     -5.096432     1.130391    -0.244857
  C     -4.971558     0.767484     1.123325
  C     -3.795256     0.165350     1.650090
  C     -2.667199    -0.037329     0.782734
  H     -4.988604     1.246201    -3.066748
  H     -3.047354     0.564590    -4.456537
  H     -0.983884    -0.351023    -3.340173
  C     -3.651080    -0.260985     3.007662
  N     -1.476725    -0.523516     1.246926
  C     -1.379449    -0.946784     2.518106
  C     -2.457299    -0.835074     3.427582
  H     -4.486828    -0.177465     3.720913
  H     -0.423828    -1.407660     2.804529
  H     -2.336972    -1.203877     4.456583
  O     -6.068091     1.046898     1.889687
  H     -5.869439     0.995733     2.843053
  N     -6.257221     1.761136    -0.598076
  H     -6.911359     1.850704     0.183764
  C     -6.584802     2.519514    -1.794029
  H     -6.914426     1.876515    -2.640329
  H     -7.426252     3.197446    -1.555929
  H     -5.733834     3.149166    -2.130081
  H     -0.410574     1.671328     1.926745
  H     -1.992959    -2.587393    -0.654138
  H     -0.363406     4.151004     1.897769
  H     -2.173099    -5.070200    -0.564013
  O     -0.082089    -6.656860     0.367253
  C     -1.208307    -7.457776    -0.028188
  H     -2.104884    -7.214419     0.581610
  H     -1.434266    -7.323233    -1.107891
  H     -0.912562    -8.505780     0.156653
  O      0.244079     5.581579    -0.415213
  C     -0.013475     6.461081     0.690545
  H     -1.049552     6.332510     1.071845
  H      0.715381     6.294758     1.513034
  H      0.106949     7.485986     0.296474
87
(EPHEN)2(PY)2CoQ SCF Done: -3589.70689454 A.U.
  Co     0.002683     0.241779    -0.006504
  C      2.759833    -3.286311    -2.041461
  C      1.505765    -3.036508    -2.584634
  C      3.218065    -2.524921    -0.919807
  C      0.693828    -2.019589    -2.019925
  C      2.311163    -1.537474    -0.404510
  N      1.096639    -1.297171    -0.969962
  C      4.477038    -2.711569    -0.283491
  C      4.860009    -1.990534     0.881155
  C      3.956645    -0.964086     1.386193
  C      2.677218    -0.769895     0.751423
  H      3.380647    -4.087255    -2.474795
  H      1.135370    -3.618078    -3.441513
  H     -0.305804    -1.787777    -2.421250
  C      4.253794    -0.075322     2.460350
  N      1.762308     0.149805     1.191783
  C      2.070933     0.942030     2.223580
  C      3.320257     0.871568     2.876216
  H      5.224772    -0.111714     2.964890
  H      1.300662     1.664292     2.536900
  H      3.546803     1.558692     3.704363
  C      2.627792     3.575013    -2.610381
  C      2.157479     2.377728    -3.211562
  C      2.264773     3.819091    -1.261283
  C      1.370930     1.507811    -2.465037
  C      1.467010     2.879047    -0.602139
  N      1.011986     1.740905    -1.173575
  C     -2.433036     3.638446     1.399223
  C     -1.602378     2.763635     0.692660
  H      2.424986     2.155808    -4.254615
  H      1.005398     0.567840    -2.907475
  C     -2.731450     3.345372     2.754489
  N     -1.057068     1.646217     1.224377
  C     -1.354584     1.364607     2.521510
  C     -2.167224     2.168157     3.313161
  H     -0.915748     0.440260     2.929192
  H     -2.383724     1.909538     4.359594
  O      5.390255    -3.635653    -0.705748
  H      5.200389    -3.948451    -1.609707
  N      6.077092    -2.315797     1.414970
  H      6.576577    -3.013242     0.857069
  C      6.629257    -2.039591     2.730521
  H      7.446496    -2.760310     2.922171
  H      7.068627    -1.020404     2.813241
  H      5.873598    -2.173013     3.533871
  C     -4.157718    -0.231849    -2.601228
  C     -3.235383     0.729887    -3.007751
  C     -3.907973    -1.036130    -1.450969
  C     -2.040287     0.893593    -2.274753
  C     -2.641438    -0.817315    -0.798778
  N     -1.745506     0.130539    -1.217161
  C     -4.810644    -2.059204    -0.939298
  C     -4.357036    -2.887904     0.123764
  C     -3.094954    -2.701178     0.754527
  C     -2.242071    -1.632723     0.312769
  H     -5.068708    -0.368853    -3.193011
  H     -3.425072     1.351873    -3.894585
  H     -1.291919     1.649934    -2.559511
  C     -2.602643    -3.502912     1.832660
  N     -1.040022    -1.371028     0.894562
  C     -0.602130    -2.137036     1.898215
  C     -1.364971    -3.223393     2.398339
  H     -3.186076    -4.353221     2.222470
  H      0.385896    -1.883245     2.314709
  H     -0.970427    -3.833991     3.223634
  O     -5.240002    -3.858449     0.499757
  H     -4.938885    -4.342127     1.290844
  N     -6.067415    -2.323110    -1.412817
  H     -6.501817    -3.125961    -0.950785
  C     -6.950878    -1.505602    -2.227461
  H     -6.732272    -1.580721    -3.316036
  H     -7.987669    -1.863020    -2.081079
  H     -6.921919    -0.436514    -1.926580
  H      1.174334     3.042321     0.446777
  H     -1.357418     2.963904    -0.362270
  H      2.591289     4.718471    -0.722387
  H     -2.834086     4.525923     0.891843
  O     -3.503507     4.081227     3.557974
  C     -4.107153     5.287322     3.062368
  H     -3.334238     6.020026     2.744881
  H     -4.795757     5.071721     2.217119
  H     -4.683245     5.705517     3.906941
  O      3.379648     4.374362    -3.371024
  C      3.891084     5.603340    -2.829827
  H      3.064344     6.280787    -2.525506
  H      4.562006     5.410679    -1.965061
  H      4.469350     6.074272    -3.644621
87
(EPHEN)2(PY)2Co SCF Done: -3589.72868193 A.U.
  Co     0.109253     0.249507    -0.051500
  C      3.056169    -3.211194    -2.018378
  C      1.836092    -3.011397    -2.652475
  C      3.419215    -2.401342    -0.895354
  C      0.965354    -1.992189    -2.182196
  C      2.456515    -1.418521    -0.485122
  N      1.280530    -1.223321    -1.138272
  C      4.652519    -2.499369    -0.191070
  C      4.963643    -1.668063     0.920213
  C      3.939198    -0.755965     1.411842
  C      2.707426    -0.619811     0.678176
  H      3.725009    -4.006395    -2.386537
  H      1.539838    -3.629713    -3.512619
  H     -0.006228    -1.794417    -2.665012
  C      4.036395     0.000392     2.616063
  N      1.696142     0.218369     1.086635
  C      1.845634     0.947197     2.200877
  C      3.002345     0.850106     3.001949
  H      4.913579    -0.090299     3.265388
  H      1.006895     1.605706     2.468492
  H      3.070138     1.435577     3.930134
  C      2.235686     3.943065    -2.263980
  C      2.067818     2.689204    -2.908947
  C      1.724448     4.074071    -0.948013
  C      1.417898     1.658877    -2.242403
  C      1.085275     2.979969    -0.360089
  N      0.914370     1.787455    -0.981356
  C     -3.134209     3.130712     1.351330
  C     -2.016196     2.546520     0.745208
  H      2.459045     2.547488    -3.926504
  H      1.285465     0.676856    -2.716941
  C     -3.513085     2.683060     2.642409
  N     -1.262579     1.579122     1.310526
  C     -1.638385     1.151762     2.543238
  C     -2.730823     1.660327     3.239508
  H     -1.024570     0.351282     2.987797
  H     -2.998435     1.290292     4.239731
  O      5.638430    -3.377210    -0.535076
  H      5.446325    -3.833037    -1.375475
  N      6.209637    -1.826642     1.464895
  H      6.745322    -2.571937     1.012765
  C      6.969680    -0.929388     2.320427
  H      8.045606    -1.154745     2.193674
  H      6.817166     0.134991     2.041556
  H      6.736575    -1.056427     3.401201
  C     -3.822788    -0.342584    -2.677926
  C     -2.945281     0.680121    -3.032682
  C     -3.544513    -1.165288    -1.547494
  C     -1.773475     0.900344    -2.278682
  C     -2.316293    -0.876656    -0.858668
  N     -1.453731     0.133977    -1.225033
  C     -4.373952    -2.264135    -1.066650
  C     -3.898337    -3.044920     0.027000
  C     -2.677391    -2.762528     0.700908
  C     -1.891257    -1.653196     0.251480
  H     -4.716105    -0.503425    -3.288915
  H     -3.154343     1.321415    -3.901087
  H     -1.076424     1.709604    -2.536493
  C     -2.163766    -3.494390     1.817209
  N     -0.707038    -1.285148     0.833379
  C     -0.243423    -2.001483     1.869184
  C     -0.955284    -3.113249     2.386543
  H     -2.705786    -4.356736     2.238042
  H      0.714299    -1.686662     2.305524
  H     -0.537629    -3.662865     3.242617
  O     -4.725210    -4.068928     0.388238
  H     -4.347911    -4.610716     1.105465
  N     -5.582194    -2.642809    -1.583042
  H     -5.968602    -3.469615    -1.120669
  C     -6.448374    -1.983712    -2.543627
  H     -6.068204    -2.052695    -3.587081
  H     -7.432624    -2.487772    -2.523328
  H     -6.618041    -0.915027    -2.289917
  H      0.680055     3.052431     0.658896
  H     -1.706718     2.874962    -0.261036
  H      1.815781     5.006491    -0.375322
  H     -3.687728     3.916436     0.819893
  O     -4.549839     3.140149     3.352336
  C     -5.373523     4.187386     2.817370
  H     -4.781288     5.110373     2.636605
  H     -5.869763     3.866396     1.875881
  H     -6.141529     4.390317     3.585019
  O      2.866092     4.895249    -2.953554
  C      3.074717     6.189071    -2.362067
  H      2.106483     6.678455    -2.121578
  H      3.700453     6.112974    -1.446958
  H      3.608292     6.785805    -3.123052
87
(EPHEN)2(PY)2Cu SCF Done: -3847.39050929 A.U.
  Cu     0.108727     0.390555    -0.078749
  C      3.294020    -3.000360    -2.265398
  C      2.096257    -2.780953    -2.931859
  C      3.598315    -2.264267    -1.076078
  C      1.191025    -1.814287    -2.415545
  C      2.596309    -1.336202    -0.623406
  N      1.442275    -1.123546    -1.305333
  C      4.797434    -2.436297    -0.326770
  C      5.035510    -1.753602     0.894854
  C      4.052837    -0.776164     1.339500
  C      2.824359    -0.601984     0.599690
  H      3.992903    -3.757857    -2.656594
  H      1.845483    -3.341757    -3.844397
  H      0.233152    -1.601058    -2.921463
  C      4.242193     0.092969     2.453900
  N      1.858146     0.268200     1.023001
  C      2.049638     1.037226     2.096981
  C      3.254235     0.998439     2.830855
  H      5.179991     0.073654     3.019639
  H      1.220316     1.709791     2.367320
  H      3.399892     1.672324     3.687377
  C      2.050674     4.345742    -2.117955
  C      2.044481     3.091145    -2.784905
  C      1.431718     4.419909    -0.843003
  C      1.439668     1.999492    -2.173512
  C      0.848392     3.265991    -0.312737
  N      0.838261     2.078530    -0.957187
  C     -3.372595     2.748211     1.734563
  C     -2.229682     2.362255     1.023229
  H      2.522791     3.001162    -3.770701
  H      1.427116     1.008592    -2.651998
  C     -3.556724     2.232433     3.042505
  N     -1.281121     1.528891     1.499592
  C     -1.472301     1.035118     2.748452
  C     -2.568722     1.347410     3.547701
  H     -0.698088     0.342711     3.119903
  H     -2.684570     0.930255     4.558482
  O      5.782824    -3.306023    -0.695281
  H      5.687027    -3.590296    -1.623409
  N      6.207496    -2.049819     1.539821
  H      6.800857    -2.686306     1.001513
  C      6.562146    -1.888365     2.941037
  H      7.335352    -2.638461     3.195015
  H      6.992884    -0.888065     3.171084
  H      5.693088    -2.067280     3.609189
  C     -3.867223    -0.325861    -2.784908
  C     -3.042109     0.745295    -3.118966
  C     -3.558426    -1.163561    -1.672886
  C     -1.887043     0.996212    -2.345467
  C     -2.334351    -0.852565    -0.980055
  N     -1.544056     0.209800    -1.323761
  C     -4.351150    -2.308854    -1.244108
  C     -3.831154    -3.139182    -0.212257
  C     -2.620561    -2.841024     0.474581
  C     -1.867750    -1.679682     0.093349
  H     -4.748693    -0.521094    -3.404444
  H     -3.277658     1.391669    -3.976814
  H     -1.218849     1.843965    -2.562331
  C     -2.099958    -3.607755     1.564967
  N     -0.705820    -1.331412     0.712164
  C     -0.225168    -2.076945     1.708537
  C     -0.909913    -3.230529     2.172089
  H     -2.635698    -4.493636     1.942897
  H      0.726796    -1.752214     2.154957
  H     -0.493550    -3.809365     3.009364
  O     -4.616761    -4.210527     0.102813
  H     -4.144030    -4.861818     0.653604
  N     -5.554623    -2.688403    -1.771324
  H     -5.896103    -3.570185    -1.380009
  C     -6.500596    -1.942174    -2.583574
  H     -6.234874    -1.933353    -3.664325
  H     -7.490840    -2.428132    -2.498047
  H     -6.612754    -0.894888    -2.230648
  H      0.360817     3.278597     0.674192
  H     -2.066193     2.744750     0.000615
  H      1.398119     5.351733    -0.263040
  H     -4.092638     3.436389     1.271729
  O     -4.588231     2.505849     3.849439
  C     -5.612822     3.411240     3.413149
  H     -5.194849     4.419773     3.204325
  H     -6.133318     3.024342     2.510195
  H     -6.332317     3.479726     4.248640
  O      2.646181     5.357173    -2.751122
  C      2.698787     6.657189    -2.138405
  H      1.677073     7.059970    -1.969481
  H      3.258626     6.623341    -1.179222
  H      3.235147     7.305487    -2.853862
87
(EPHEN)2(PY)2FeISOMERQ SCF Done: -3470.63187520 A.U.
  Fe     0.001683     0.004436     0.104658
  C      3.682949     0.923434    -3.100396
  C      2.378183     1.158756    -3.515739
  C      3.926617     0.381885    -1.799760
  C      1.303825     0.829706    -2.653199
  C      2.774438     0.136715    -0.976118
  N      1.496036     0.313421    -1.431313
  C      5.222448     0.079230    -1.294206
  C      5.434254    -0.422080     0.018328
  C      4.282971    -0.530819     0.905523
  C      2.962835    -0.267732     0.388105
  H      4.517679     1.185805    -3.770192
  H      2.168454     1.594948    -4.503324
  H      0.260785     1.010428    -2.954238
  C      4.355697    -0.849103     2.291860
  N      1.838884    -0.338650     1.170440
  C      1.948090    -0.700775     2.454372
  C      3.196068    -0.947447     3.060255
  H      5.323266    -1.007857     2.779217
  H      1.008125    -0.793966     3.021712
  H      3.248077    -1.202584     4.128556
  C      0.258093     5.042521     0.202560
  C     -0.892787     4.362364    -0.275621
  C      1.336255     4.256120     0.682877
  C     -0.917728     2.972408    -0.247297
  C      1.211107     2.863594     0.656720
  N      0.113427     2.215147     0.209091
  C     -1.243161    -4.266705     0.706385
  C     -1.120645    -2.873775     0.714820
  H     -1.744035     4.944809    -0.656287
  H     -1.802164     2.422654    -0.605868
  C     -0.243045    -5.031088     0.052646
  N     -0.093611    -2.205831     0.144575
  C      0.863359    -2.941918    -0.478031
  C      0.831905    -4.329912    -0.554752
  H      1.690175    -2.375483    -0.935160
  H      1.620608    -4.895134    -1.071733
  O      6.359949     0.242363    -2.033940
  H      6.167432     0.296727    -2.988912
  N      6.726102    -0.729578     0.347339
  H      7.382870    -0.521798    -0.409555
  C      7.244887    -1.543167     1.434864
  H      8.255121    -1.895790     1.153392
  H      7.351935    -0.977990     2.387394
  H      6.617162    -2.441479     1.616850
  C     -4.162119    -0.720143    -2.490849
  C     -2.943520    -1.015423    -3.099692
  C     -4.199410    -0.187546    -1.169890
  C     -1.744707    -0.737591    -2.411344
  C     -2.924042    -0.037611    -0.515838
  N     -1.733395    -0.243777    -1.166917
  C     -5.419292     0.145926    -0.448257
  C     -5.317976     0.471134     0.931516
  C     -4.068089     0.542921     1.609761
  C     -2.855103     0.286726     0.879950
  H     -5.089025    -0.935607    -3.033300
  H     -2.908536    -1.450934    -4.108772
  H     -0.763624    -0.941686    -2.868068
  C     -3.924511     0.882943     2.991082
  N     -1.624052     0.313603     1.475889
  C     -1.525005     0.649537     2.768933
  C     -2.659633     0.945219     3.562993
  H     -4.803259     1.105499     3.618272
  H     -0.508960     0.701579     3.190213
  H     -2.529458     1.213904     4.621396
  O     -6.511553     0.729257     1.540065
  H     -6.407633     0.909065     2.492544
  N     -6.678819     0.144649    -0.982883
  H     -7.405614     0.322286    -0.284908
  C     -7.094316     0.253473    -2.372807
  H     -7.151552    -0.730735    -2.889094
  H     -8.109238     0.693824    -2.401159
  H     -6.423306     0.923802    -2.950315
  H      2.036637     2.228484     1.014898
  H     -1.887495    -2.254114     1.206230
  H      2.260218     4.706253     1.069625
  H     -2.105484    -4.734286     1.200046
  O     -0.221700    -6.363151    -0.044034
  C     -1.273714    -7.140189     0.550656
  H     -1.311681    -6.986538     1.650663
  H     -2.258350    -6.892387     0.098753
  H     -1.027598    -8.195474     0.336359
  O      0.228064     6.377286     0.159150
  C      1.354695     7.133468     0.631242
  H      1.544003     6.938760     1.708901
  H      2.266639     6.904854     0.038574
  H      1.084732     8.195580     0.492781
87
(EPHEN)2(PY)2FeISOMERT SCF Done: -3470.64429915 A.U.
  Fe     0.007072     0.549012    -0.013219
  C      3.648436     0.377152    -3.068042
  C      2.453316     0.986856    -3.433895
  C      3.806410    -0.124752    -1.738472
  C      1.390464     1.056443    -2.505033
  C      2.699525     0.047317    -0.839795
  N      1.498456     0.567345    -1.254275
  C      4.998557    -0.733166    -1.256942
  C      5.177269    -1.103968     0.104000
  C      4.067600    -0.892599     1.025722
  C      2.847909    -0.288955     0.544627
  H      4.474414     0.326785    -3.794832
  H      2.319971     1.413470    -4.438722
  H      0.432257     1.532613    -2.757847
  C      4.067273    -1.268262     2.399788
  N      1.786751     0.001867     1.359772
  C      1.846631    -0.342896     2.647759
  C      2.963390    -1.001519     3.206524
  H      4.928231    -1.779649     2.841439
  H      0.969708    -0.101537     3.269750
  H      2.959952    -1.287776     4.268355
  C      0.172971     5.371031     0.100186
  C     -1.020042     4.682035    -0.248333
  C      1.318522     4.593533     0.414127
  C     -1.025465     3.294202    -0.260226
  C      1.222152     3.202560     0.355730
  N      0.078447     2.550712     0.032001
  C     -0.518894    -3.663481     1.045208
  C     -0.452276    -2.267936     1.022620
  H     -1.923083     5.257700    -0.496449
  H     -1.934553     2.729175    -0.515587
  C     -0.169499    -4.380545    -0.126803
  N     -0.067928    -1.551110    -0.058509
  C      0.268369    -2.242357    -1.180585
  C      0.232496    -3.628849    -1.261456
  H      0.574271    -1.640572    -2.048500
  H      0.510514    -4.153417    -2.186627
  O      6.089021    -0.943846    -2.055779
  H      5.843575    -0.976854    -2.999388
  N      6.394211    -1.642105     0.419749
  H      7.000990    -1.739107    -0.398801
  C      7.023576    -1.869590     1.709175
  H      8.103070    -2.042146     1.540529
  H      6.929412    -0.989836     2.381440
  H      6.628177    -2.768788     2.231828
  C     -4.166270    -0.830835    -2.515007
  C     -3.033542    -0.635259    -3.301637
  C     -4.149795    -0.503035    -1.128698
  C     -1.870537    -0.095776    -2.710228
  C     -2.886269    -0.033054    -0.614362
  N     -1.795080     0.194126    -1.409518
  C     -5.286183    -0.641724    -0.226909
  C     -5.088535    -0.353972     1.151288
  C     -3.848724     0.114149     1.668738
  C     -2.722090     0.227187     0.784548
  H     -5.062961    -1.251319    -2.981251
  H     -3.041415    -0.886175    -4.372307
  H     -0.969374     0.091612    -3.315840
  C     -3.656264     0.532984     3.022309
  N     -1.483717     0.620049     1.228112
  C     -1.342769     1.035274     2.501952
  C     -2.414553     1.014030     3.422786
  H     -4.487352     0.520231     3.745227
  H     -0.348893     1.413588     2.780914
  H     -2.251964     1.376249     4.448342
  O     -6.203434    -0.498626     1.929453
  H     -5.981056    -0.530449     2.878449
  N     -6.546367    -1.039288    -0.580354
  H     -7.172212    -1.115322     0.225793
  C     -7.183135    -1.100385    -1.885578
  H     -6.904094    -2.010132    -2.462185
  H     -8.278409    -1.136495    -1.734604
  H     -6.961813    -0.201221    -2.499505
  H      2.092095     2.566577     0.581133
  H     -0.715771    -1.688720     1.920055
  H      2.276763     5.051575     0.692525
  H     -0.840435    -4.168511     1.965602
  O     -0.184500    -5.709727    -0.259896
  C     -0.581871    -6.533951     0.847506
  H      0.099212    -6.394711     1.714661
  H     -1.629478    -6.319426     1.150274
  H     -0.510393    -7.576416     0.489305
  O      0.115460     6.702648     0.102983
  C      1.280039     7.472951     0.448668
  H      1.609672     7.252271     1.486525
  H      2.110035     7.281363    -0.264678
  H      0.972124     8.531249     0.378181
87
(EPHEN)2(PY)2FeISOMER SCF Done: -3470.67137603 A.U.
  Fe    -0.002821     0.240820    -0.016645
  C      3.676236     0.822040    -3.013183
  C      2.416969     1.253112    -3.415226
  C      3.832318     0.242348    -1.715397
  C      1.295015     1.060811    -2.572148
  C      2.648769     0.139308    -0.915146
  N      1.396163     0.463840    -1.369710
  C      5.062318    -0.209104    -1.162914
  C      5.173472    -0.697785     0.170915
  C      3.987788    -0.667492     1.021655
  C      2.738945    -0.241202     0.449436
  H      4.540543     0.975121    -3.678619
  H      2.274292     1.745568    -4.388204
  H      0.299600     1.420584    -2.864699
  C      3.947163    -1.012204     2.402839
  N      1.563411    -0.118121     1.164063
  C      1.570950    -0.509744     2.448592
  C      2.741719    -0.950361     3.098589
  H      4.849287    -1.323592     2.937687
  H      0.616742    -0.472341     2.989319
  H      2.692774    -1.229367     4.161053
  C      0.082071     5.067407     0.096279
  C     -1.023385     4.357556    -0.439982
  C      1.164484     4.302849     0.598854
  C     -1.005121     2.968597    -0.452270
  C      1.091023     2.908654     0.543068
  N      0.034215     2.231356     0.031110
  C     -0.659208    -3.880864     0.965263
  C     -0.608626    -2.484543     0.942882
  H     -1.881597     4.915606    -0.840706
  H     -1.853341     2.405161    -0.864774
  C     -0.082140    -4.604304    -0.107946
  N     -0.037022    -1.767984    -0.054974
  C      0.515887    -2.466245    -1.085087
  C      0.517904    -3.854237    -1.151686
  H      0.977221    -1.871059    -1.884701
  H      0.977305    -4.379795    -2.000884
  O      6.236113    -0.191388    -1.863316
  H      6.083553    -0.132019    -2.825104
  N      6.415550    -1.132566     0.540148
  H      7.104410    -1.036733    -0.210692
  C      6.862521    -1.820354     1.737834
  H      7.893709    -2.180074     1.563690
  H      6.895401    -1.155631     2.629293
  H      6.236098    -2.708564     1.970797
  C     -3.964725    -0.800310    -2.503805
  C     -2.743613    -0.800333    -3.174305
  C     -4.022074    -0.419451    -1.132514
  C     -1.570522    -0.392004    -2.507983
  C     -2.761122    -0.084568    -0.526992
  N     -1.568992    -0.011244    -1.219755
  C     -5.227594    -0.371291    -0.312510
  C     -5.100296    -0.011101     1.060313
  C     -3.852258     0.322751     1.654590
  C     -2.666732     0.216840     0.856792
  H     -4.863092    -1.112394    -3.044645
  H     -2.682858    -1.106832    -4.228501
  H     -0.606826    -0.386276    -3.032751
  C     -3.682689     0.812446     2.987278
  N     -1.403923     0.454167     1.339754
  C     -1.290233     0.973179     2.576582
  C     -2.410168     1.163983     3.422509
  H     -4.544269     0.961000     3.657388
  H     -0.283239     1.268587     2.899296
  H     -2.255157     1.589462     4.424734
  O     -6.281269     0.040351     1.745744
  H     -6.140749     0.061096     2.710647
  N     -6.497879    -0.643350    -0.738086
  H     -7.186226    -0.584342     0.016903
  C     -7.032169    -0.805868    -2.078704
  H     -6.758474    -1.782055    -2.536897
  H     -8.135938    -0.774761    -2.016192
  H     -6.715352     0.014735    -2.757921
  H      1.921044     2.298771     0.927144
  H     -1.050457    -1.905480     1.765778
  H      2.059499     4.769700     1.030875
  H     -1.145459    -4.381000     1.813182
  O     -0.051985    -5.934593    -0.225672
  C     -0.643196    -6.754680     0.795093
  H     -0.142470    -6.597201     1.774750
  H     -1.732145    -6.553297     0.889047
  H     -0.490764    -7.799143     0.469563
  O      0.008313     6.400583     0.081446
  C      1.093832     7.181513     0.607384
  H      1.252137     6.969909     1.686874
  H      2.031915     6.993581     0.041861
  H      0.795121     8.237371     0.480996
87
(EPHEN)2(PY)2FeT SCF Done: -3470.63483990 A.U.
  Fe    -0.000192     0.269117     0.000064
  C      2.358304    -3.394694    -1.935555
  C      1.099977    -3.054384    -2.466689
  C      2.887333    -2.623856    -0.863463
  C      0.391997    -1.959088    -1.952479
  C      2.094409    -1.534099    -0.385125
  N      0.884757    -1.193391    -0.942359
  C      4.150953    -2.849476    -0.235564
  C      4.639291    -2.047094     0.843908
  C      3.783283    -0.994390     1.376399
  C      2.519804    -0.760462     0.720246
  H      2.900384    -4.258209    -2.353185
  H      0.663921    -3.635744    -3.291624
  H     -0.586757    -1.668595    -2.357923
  C      4.056284    -0.188063     2.511126
  N      1.609656     0.196622     1.145148
  C      1.929603     0.950279     2.209475
  C      3.134239     0.784339     2.919150
  H      4.973653    -0.315461     3.093577
  H      1.195805     1.707708     2.520764
  H      3.335367     1.415882     3.795885
  C      2.566330     3.424679    -2.620327
  C      2.054946     2.229363    -3.189679
  C      2.258128     3.679954    -1.260510
  C      1.284673     1.374769    -2.412543
  C      1.477680     2.757734    -0.560343
  N      0.976146     1.619525    -1.104753
  C     -2.256450     3.681790     1.259155
  C     -1.476558     2.758805     0.559379
  H      2.277681     1.991137    -4.239530
  H      0.891670     0.442071    -2.839092
  C     -2.564831     3.427281     2.619078
  N     -0.975679     1.620532     1.104274
  C     -1.284331     1.376553     2.412182
  C     -2.054103     2.231933     3.188951
  H     -0.891850     0.443834     2.839178
  H     -2.276931     1.994294     4.238915
  O      4.997778    -3.836126    -0.633295
  H      4.655211    -4.318273    -1.409798
  N      5.890321    -2.367561     1.289122
  H      6.294335    -3.171702     0.800290
  C      6.760913    -1.687820     2.230965
  H      7.771768    -2.128479     2.148286
  H      6.845631    -0.603508     2.005634
  H      6.429833    -1.813478     3.285532
  C     -4.056209    -0.188399    -2.511432
  C     -3.134080     0.783869    -2.919505
  C     -3.783520    -0.994363    -1.376346
  C     -1.929619     0.950055    -2.209567
  C     -2.520217    -0.760234    -0.720003
  N     -1.609956     0.196668    -1.144963
  C     -4.639734    -2.046853    -0.843740
  C     -4.151758    -2.848831     0.236154
  C     -2.888400    -2.622901     0.864425
  C     -2.095128    -1.533539     0.385733
  H     -4.973412    -0.316037    -3.094097
  H     -3.335007     1.415133    -3.796488
  H     -1.195759     1.707421    -2.520843
  C     -2.359874    -3.392970     1.937346
  N     -0.885585    -1.192749     0.943071
  C     -0.393307    -1.957721     1.953863
  C     -1.101749    -3.052516     2.468684
  H     -2.902339    -4.255959     2.355573
  H      0.585458    -1.667223     2.359288
  H     -0.666124    -3.633317     3.294241
  O     -4.998782    -3.835294     0.634002
  H     -4.655852    -4.318106     1.409921
  N     -5.890528    -2.367535    -1.289468
  H     -6.294922    -3.171175    -0.800130
  C     -6.761559    -1.686859    -2.230266
  H     -6.431201    -1.811852    -3.285130
  H     -7.772449    -2.127381    -2.147324
  H     -6.845867    -0.602668    -2.004144
  H      1.237543     2.939010     0.496154
  H     -1.236290     2.939512    -0.497182
  H      2.616868     4.576345    -0.737581
  H     -2.614622     4.578189     0.735847
  O     -3.296370     4.210991     3.413690
  C     -3.846672     5.435720     2.900591
  H     -3.042102     6.126278     2.567781
  H     -4.548559     5.237433     2.062172
  H     -4.398546     5.893738     3.740599
  O      3.298405     4.207572    -3.415257
  C      3.849572     5.432116    -2.902637
  H      3.045483     6.123312    -2.569990
  H      4.551412     5.233664    -2.064218
  H      4.401663     5.889475    -3.742861
87
(EPHEN)2(PY)2Fe SCF Done: -3470.68861521 A.U.
  Fe     0.000012     0.166911    -0.000016
  C      2.552614    -3.333629    -1.979459
  C      1.295518    -3.056753    -2.504202
  C      3.037415    -2.564310    -0.875856
  C      0.508417    -2.012273    -1.958230
  C      2.166815    -1.539297    -0.383261
  N      0.942619    -1.262528    -0.930369
  C      4.302438    -2.736014    -0.247087
  C      4.725633    -1.944076     0.859616
  C      3.794976    -0.965900     1.410489
  C      2.532704    -0.769812     0.752356
  H      3.147536    -4.152488    -2.415140
  H      0.895946    -3.641258    -3.345717
  H     -0.485811    -1.775389    -2.361775
  C      4.005108    -0.186639     2.585353
  N      1.568673     0.117093     1.185290
  C      1.830857     0.855262     2.276706
  C      3.031505     0.718204     3.004295
  H      4.916555    -0.293936     3.181496
  H      1.057867     1.567984     2.595654
  H      3.183829     1.326346     3.907672
  C      2.662556     3.371980    -2.485058
  C      2.179342     2.181852    -3.088306
  C      2.296029     3.609363    -1.136973
  C      1.379506     1.317001    -2.352919
  C      1.486549     2.678168    -0.482284
  N      1.010559     1.543600    -1.057567
  C     -2.296273     3.609165     1.137068
  C     -1.486708     2.678057     0.482361
  H      2.447481     1.955269    -4.130127
  H      1.012028     0.387452    -2.809015
  C     -2.662844     3.371683     2.485124
  N     -1.010650     1.543500     1.057611
  C     -1.379599     1.316829     2.352947
  C     -2.179520     2.181589     3.088349
  H     -1.012045     0.387300     2.809023
  H     -2.447637     1.954963     4.130167
  O      5.216323    -3.661781    -0.659788
  H      4.935974    -4.115513    -1.475936
  N      5.985093    -2.199219     1.327683
  H      6.447729    -2.960746     0.824887
  C      6.816738    -1.442358     2.246851
  H      7.859836    -1.794597     2.139953
  H      6.807730    -0.355047     2.017835
  H      6.530631    -1.590321     3.311955
  C     -4.005094    -0.186738    -2.585373
  C     -3.031508     0.718118    -3.004326
  C     -3.794935    -0.965972    -1.410497
  C     -1.830863     0.855215    -2.276739
  C     -2.532658    -0.769873    -0.752389
  N     -1.568653     0.117058    -1.185318
  C     -4.725544    -1.944204    -0.859654
  C     -4.302291    -2.736235     0.246952
  C     -3.037274    -2.564478     0.875746
  C     -2.166721    -1.539412     0.383183
  H     -4.916539    -0.294082    -3.181512
  H     -3.183837     1.326240    -3.907716
  H     -1.057896     1.567957    -2.595694
  C     -2.552470    -3.333761     1.979365
  N     -0.942524    -1.262626     0.930275
  C     -0.508278    -2.012401     1.958101
  C     -1.295361    -3.056882     2.504086
  H     -3.147411    -4.152563     2.415130
  H      0.485958    -1.775514     2.361624
  H     -0.895787    -3.641375     3.345608
  O     -5.216107    -3.662079     0.659609
  H     -4.935234    -4.116588     1.475144
  N     -5.985000    -2.199346    -1.327778
  H     -6.447606    -2.960977    -0.825116
  C     -6.816812    -1.442035    -2.246448
  H     -6.531110    -1.589766    -3.311691
  H     -7.859956    -1.794060    -2.139278
  H     -6.807455    -0.354796    -2.017119
  H      1.201290     2.848541     0.564667
  H     -1.201408     2.848511    -0.564566
  H      2.630204     4.499844    -0.588197
  H     -2.630464     4.499668     0.588336
  O     -3.425667     4.165802     3.239637
  C     -3.949396     5.385944     2.689749
  H     -3.129203     6.070656     2.383970
  H     -4.615232     5.180353     1.824051
  H     -4.535495     5.855131     3.499904
  O      3.425399     4.166128    -3.239522
  C      3.949281     5.386148    -2.689510
  H      3.129164     6.070861    -2.383532
  H      4.615210     5.180392    -1.823922
  H      4.535315     5.855418    -3.499664
87
(EPHEN)2(PY)2NiISOMERT SCF Done: -3715.26074625 A.U.
  Ni    -0.009154    -0.353821    -0.021254
  C      3.561323     0.749675    -3.222204
  C      2.268608     0.651481    -3.715462
  C      3.823809     0.421759    -1.854977
  C      1.226420     0.217513    -2.855795
  C      2.690743     0.045969    -1.054789
  N      1.432024    -0.082712    -1.570096
  C      5.115302     0.478972    -1.258111
  C      5.336113     0.195342     0.117071
  C      4.202451    -0.247034     0.916548
  C      2.883181    -0.243462     0.337366
  H      4.367633     1.094823    -3.889288
  H      2.040421     0.901450    -4.761856
  H      0.196814     0.128678    -3.230501
  C      4.295720    -0.768218     2.240228
  N      1.767537    -0.585136     1.049005
  C      1.897647    -1.079198     2.282691
  C      3.155671    -1.205629     2.910875
  H      5.268310    -0.869437     2.733975
  H      0.972552    -1.416426     2.775454
  H      3.226295    -1.642806     3.917326
  C      0.179683     4.600042    -0.073565
  C     -0.503958     3.876428    -1.085410
  C      0.809075     3.857054     0.957143
  C     -0.526678     2.487195    -1.026084
  C      0.721409     2.461363     0.923172
  N      0.072610     1.774976    -0.039885
  C     -1.236087    -4.497608     0.587338
  C     -1.136040    -3.103495     0.541258
  H     -1.001838     4.424615    -1.897970
  H     -1.046032     1.900357    -1.799087
  C     -0.187125    -5.271735     0.028625
  N     -0.088499    -2.446505    -0.001451
  C      0.916403    -3.188250    -0.533328
  C      0.911092    -4.578642    -0.545444
  H      1.756823    -2.624201    -0.966684
  H      1.738425    -5.151339    -0.988477
  O      6.233182     0.852809    -1.948623
  H      6.109019     0.773322    -2.912908
  N      6.620552     0.327424     0.567127
  H      7.280696     0.554367    -0.181336
  C      7.121066     0.461358     1.925188
  H      8.096418     0.982954     1.888847
  H      6.439895     1.071891     2.554887
  H      7.293481    -0.517751     2.425819
  C     -4.316979    -0.423779    -2.308326
  C     -3.220265    -0.987713    -2.956583
  C     -4.183844     0.114592    -0.994817
  C     -1.960936    -0.971684    -2.317939
  C     -2.876777    -0.001397    -0.401151
  N     -1.794175    -0.465287    -1.093771
  C     -5.273892     0.687077    -0.218067
  C     -5.040891     0.969794     1.155284
  C     -3.768143     0.792154     1.768956
  C     -2.669115     0.294620     0.987364
  H     -5.290545    -0.438072    -2.810509
  H     -3.324977    -1.438055    -3.954242
  H     -1.068338    -1.407095    -2.793535
  C     -3.488418     1.110816     3.134951
  N     -1.432549     0.056285     1.516883
  C     -1.211008     0.354638     2.800405
  C     -2.215816     0.896009     3.643557
  H     -4.264323     1.538351     3.790456
  H     -0.197366     0.175710     3.186274
  H     -1.975669     1.135460     4.689765
  O     -6.123388     1.465224     1.824512
  H     -6.005209     1.423078     2.791702
  N     -6.531390     0.943856    -0.689773
  H     -7.174919     1.251895     0.043960
  C     -6.988171     1.124728    -2.058380
  H     -7.267003     0.168732    -2.555565
  H     -7.894635     1.759488    -2.044372
  H     -6.227213     1.643831    -2.678468
  H      1.196333     1.855801     1.711129
  H     -1.936343    -2.473489     0.961067
  H      1.358021     4.342241     1.775074
  H     -2.118801    -4.958178     1.050511
  O     -0.139377    -6.606339    -0.006413
  C     -1.215104    -7.374852     0.555475
  H     -1.323433    -7.175830     1.643527
  H     -2.173327    -7.162869     0.033842
  H     -0.941512    -8.434036     0.402442
  O      0.172182     5.932538    -0.178892
  C      0.845098     6.729991     0.807739
  H      0.405045     6.574852     1.816547
  H      1.933272     6.504744     0.830710
  H      0.695397     7.780540     0.500865
87
(EPHEN)2(PY)2NiISOMER SCF Done: -3715.24724912 A.U.
  Ni     0.019508    -0.580569     0.017752
  C      3.544565    -0.476300    -3.070852
  C      2.310103    -1.029346    -3.380133
  C      3.805209     0.001228    -1.748346
  C      1.312780    -1.081308    -2.380944
  C      2.763396    -0.159877    -0.763971
  N      1.539149    -0.647125    -1.129516
  C      5.050839     0.575939    -1.374227
  C      5.355406     0.929646    -0.035550
  C      4.308289     0.777483     0.965723
  C      3.037981     0.184779     0.614729
  H      4.330558    -0.441305    -3.841378
  H      2.096153    -1.422810    -4.384353
  H      0.311368    -1.489851    -2.579903
  C      4.433538     1.228134     2.312753
  N      2.073041    -0.075020     1.540947
  C      2.262459     0.303116     2.803365
  C      3.413793     1.003499     3.231746
  H      5.330015     1.766011     2.638774
  H      1.463362     0.052162     3.524152
  H      3.506004     1.344146     4.273668
  C     -0.037851     4.176235    -0.294537
  C      0.039404     3.359907    -1.453016
  C     -0.103834     3.525611     0.963405
  C      0.049941     1.978507    -1.314985
  C     -0.084705     2.130083     1.001308
  N     -0.007994     1.356331    -0.106349
  C     -0.969899    -4.611329    -0.368400
  C     -0.948377    -3.216317    -0.421939
  H      0.089428     3.831112    -2.444829
  H      0.102841     1.325275    -2.196737
  C      0.087699    -5.288478     0.292598
  N      0.043720    -2.478342     0.129584
  C      1.063615    -3.117347     0.764997
  C      1.120656    -4.500859     0.867909
  H      1.838101    -2.466174     1.197208
  H      1.953570    -4.997391     1.385742
  O      6.076745     0.745205    -2.266388
  H      5.743981     0.897379    -3.171035
  N      6.614795     1.409680     0.194342
  H      7.156586     1.500655    -0.669781
  C      7.380223     1.475248     1.430385
  H      8.456600     1.470127     1.173555
  H      7.188547     2.403878     2.012635
  H      7.188449     0.596160     2.080907
  C     -4.530415     0.648777    -2.462984
  C     -3.540230     0.265369    -3.361600
  C     -4.298562     0.586143    -1.057804
  C     -2.309390    -0.205351    -2.849422
  C     -3.012590     0.068169    -0.650280
  N     -2.060882    -0.314468    -1.546096
  C     -5.293321     0.958822    -0.060379
  C     -5.027095     0.635462     1.293678
  C     -3.788167     0.080446     1.717074
  C     -2.731473    -0.128512     0.756830
  H     -5.500749     0.972489    -2.853922
  H     -3.715834     0.303137    -4.446862
  H     -1.506839    -0.525092    -3.538458
  C     -3.523131    -0.273018     3.077077
  N     -1.497290    -0.547151     1.169200
  C     -1.265929    -0.859076     2.456309
  C     -2.272246    -0.750607     3.441732
  H     -4.314039    -0.198558     3.840473
  H     -0.254649    -1.218832     2.695650
  H     -2.053173    -1.045192     4.478221
  O     -6.049250     0.908115     2.161878
  H     -5.732554     0.989781     3.080918
  N     -6.494412     1.559946    -0.317047
  H     -7.071805     1.654510     0.522813
  C     -6.932802     2.317894    -1.478447
  H     -7.357413     1.676190    -2.282198
  H     -7.735038     3.010255    -1.159382
  H     -6.111391     2.931655    -1.904406
  H     -0.129163     1.599578     1.962819
  H     -1.744217    -2.645238    -0.924050
  H     -0.166823     4.082172     1.907653
  H     -1.805324    -5.148338    -0.836537
  O      0.199784    -6.610834     0.423584
  C     -0.806151    -7.475463    -0.131795
  H     -1.797885    -7.281189     0.330159
  H     -0.869087    -7.356563    -1.234789
  H     -0.484535    -8.504358     0.108578
  O     -0.042888     5.497403    -0.488462
  C     -0.114116     6.385090     0.639227
  H     -1.056024     6.232900     1.209110
  H      0.761298     6.249676     1.310303
  H     -0.100226     7.407120     0.220492
87
(EPHEN)2(PY)2NiT SCF Done: -3715.27193507 A.U.
  Ni     0.001515     0.274654    -0.004040
  C      2.672767    -3.249882    -2.092934
  C      1.429076    -2.967495    -2.641603
  C      3.137803    -2.509102    -0.960231
  C      0.636328    -1.936684    -2.073377
  C      2.246631    -1.511081    -0.437899
  N      1.043560    -1.236007    -1.011870
  C      4.390042    -2.728215    -0.321138
  C      4.781050    -2.032027     0.855666
  C      3.892375    -0.999308     1.373146
  C      2.620600    -0.770296     0.734043
  H      3.279789    -4.059894    -2.528759
  H      1.051257    -3.531485    -3.506928
  H     -0.351412    -1.676984    -2.485487
  C      4.198891    -0.136631     2.466174
  N      1.720332     0.154852     1.190147
  C      2.035011     0.920987     2.237811
  C      3.280318     0.817901     2.895069
  H      5.165973    -0.200444     2.975339
  H      1.275710     1.649394     2.562330
  H      3.513258     1.485414     3.737308
  C      2.607881     3.600067    -2.550997
  C      2.124258     2.416046    -3.167261
  C      2.258925     3.823104    -1.194570
  C      1.339395     1.538356    -2.428028
  C      1.461787     2.876602    -0.544346
  N      0.993931     1.751887    -1.130553
  C     -2.432579     3.643659     1.331632
  C     -1.599026     2.763521     0.635507
  H      2.380583     2.209733    -4.216316
  H      0.965181     0.608342    -2.881829
  C     -2.724459     3.369028     2.692173
  N     -1.044902     1.658129     1.181596
  C     -1.336318     1.393348     2.482602
  C     -2.150732     2.203702     3.265494
  H     -0.891734     0.477639     2.900980
  H     -2.361853     1.958763     4.316314
  O      5.287376    -3.663215    -0.753505
  H      5.106185    -3.945196    -1.669396
  N      5.990428    -2.386596     1.388140
  H      6.479157    -3.083886     0.820553
  C      6.546687    -2.137223     2.707248
  H      7.355021    -2.870889     2.887040
  H      6.998926    -1.125037     2.804978
  H      5.790257    -2.273653     3.509408
  C     -4.098243    -0.304738    -2.604278
  C     -3.194906     0.669440    -3.021279
  C     -3.839133    -1.082158    -1.437496
  C     -2.007731     0.870708    -2.283516
  C     -2.582679    -0.824471    -0.779980
  N     -1.705243     0.133158    -1.211935
  C     -4.724286    -2.114553    -0.914951
  C     -4.258648    -2.918813     0.160992
  C     -3.003635    -2.697023     0.794831
  C     -2.172700    -1.613566     0.347811
  H     -5.001456    -0.473595    -3.199875
  H     -3.390830     1.271821    -3.920169
  H     -1.274319     1.637470    -2.577775
  C     -2.499847    -3.479596     1.881700
  N     -0.984773    -1.313454     0.939799
  C     -0.539153    -2.057824     1.954990
  C     -1.275755    -3.162734     2.455191
  H     -3.062865    -4.344374     2.269485
  H      0.434352    -1.772871     2.383939
  H     -0.870722    -3.756392     3.287717
  O     -5.121122    -3.904506     0.545130
  H     -4.834989    -4.342034     1.368154
  N     -5.973402    -2.409018    -1.390884
  H     -6.394377    -3.213613    -0.919473
  C     -6.872249    -1.612540    -2.210010
  H     -6.658571    -1.697109    -3.298855
  H     -7.903502    -1.981830    -2.054022
  H     -6.855670    -0.539864    -1.921344
  H      1.178544     3.024276     0.509028
  H     -1.357266     2.950247    -0.422220
  H      2.595644     4.711128    -0.643286
  H     -2.840600     4.520999     0.812345
  O     -3.498219     4.111827     3.487330
  C     -4.111584     5.306467     2.975867
  H     -3.344591     6.039304     2.644685
  H     -4.801658     5.073626     2.136437
  H     -4.687455     5.733469     3.816165
  O      3.357563     4.407553    -3.304876
  C      3.882056     5.623865    -2.747543
  H      3.062573     6.301139    -2.423881
  H      4.559737     5.412039    -1.892616
  H      4.455712     6.105026    -3.559607
87
(EPHEN)2(PY)2Pd SCF Done: -2334.82927598 A.U.
  Pd    -0.044712     0.487485     0.025843
  C      4.381526    -0.132098    -3.131392
  C      3.287673     0.289137    -3.871125
  C      4.331112    -0.110783    -1.701761
  C      2.134345     0.741294    -3.173913
  C      3.079857     0.285423    -1.099353
  N      2.033415     0.726387    -1.846941
  C      5.440991    -0.487797    -0.892225
  C      5.367710    -0.504246     0.520101
  C      4.140070    -0.044607     1.147773
  C      2.972860     0.257921     0.345831
  H      5.282668    -0.485312    -3.658963
  H      3.309414     0.288691    -4.971089
  H      1.268419     1.135052    -3.736209
  C      4.045219     0.199019     2.547088
  N      1.781796     0.563481     0.963659
  C      1.715821     0.742026     2.292941
  C      2.847787     0.614813     3.118992
  H      4.928058     0.087561     3.186849
  H      0.726861     1.000806     2.701606
  H      2.769460     0.824809     4.195083
  C     -0.579727     5.290265     0.518864
  C     -1.428709     4.382176     1.206122
  C      0.430949     4.748678    -0.317021
  C     -1.246503     3.015494     1.040384
  C      0.545996     3.361418    -0.426249
  N     -0.272512     2.506949     0.235042
  C      0.339897    -3.759684     0.754220
  C      0.179759    -2.376693     0.863440
  H     -2.220161     4.772842     1.861358
  H     -1.876116     2.273942     1.556253
  C      0.526948    -4.327786    -0.531936
  N      0.197364    -1.546119    -0.205906
  C      0.380421    -2.084545    -1.442706
  C      0.545089    -3.448249    -1.646328
  H      0.400290    -1.378167    -2.285199
  H      0.689834    -3.857260    -2.656209
  O      6.636759    -0.891643    -1.411544
  H      6.733725    -0.623315    -2.344584
  N      6.489439    -0.908342     1.198781
  H      7.287267    -1.061235     0.576467
  C      6.585793    -1.538946     2.507992
  H      7.422555    -2.264297     2.492430
  H      6.796650    -0.817221     3.328791
  H      5.661275    -2.101021     2.757559
  C     -4.059747    -0.153458    -2.566044
  C     -2.892432     0.384396    -3.096396
  C     -4.179032    -0.401658    -1.170458
  C     -1.814031     0.638151    -2.230415
  C     -3.012620    -0.152497    -0.348090
  N     -1.867168     0.347907    -0.919609
  C     -5.396928    -0.938072    -0.584127
  C     -5.349084    -1.385695     0.755444
  C     -4.205324    -1.174822     1.577969
  C     -3.047942    -0.479565     1.065550
  H     -4.884401    -0.403954    -3.242961
  H     -2.793703     0.591467    -4.171400
  H     -0.864721     1.057448    -2.597118
  C     -4.158031    -1.583490     2.948264
  N     -2.014989    -0.121539     1.870908
  C     -2.026926    -0.473862     3.154933
  C     -3.072133    -1.239308     3.738780
  H     -4.977153    -2.176152     3.387838
  H     -1.174292    -0.138325     3.772214
  H     -3.020612    -1.537243     4.796660
  O     -6.489241    -1.985296     1.205233
  H     -6.515156    -2.028218     2.179809
  N     -6.583393    -1.095201    -1.256754
  H     -7.281291    -1.591657    -0.696747
  C     -7.123144    -0.279905    -2.338984
  H     -6.939078    -0.714381    -3.346757
  H     -8.221049    -0.207140    -2.214227
  H     -6.716305     0.752899    -2.315008
  H      1.312492     2.890305    -1.062450
  H      0.021492    -1.904930     1.844602
  H      1.126981     5.384588    -0.879672
  H      0.312318    -4.371338     1.665470
  O      0.689206    -5.626587    -0.791017
  C      0.675056    -6.579905     0.284768
  H      1.501200    -6.384903     1.001962
  H     -0.300883    -6.567423     0.815968
  H      0.823646    -7.567921    -0.186081
  O     -0.806126     6.589296     0.719662
  C      0.012287     7.571109     0.060996
  H      1.076399     7.471877     0.365123
  H     -0.077825     7.489190    -1.043479
  H     -0.373051     8.552910     0.388814
87
(EPHEN)2(PY)2ZnISOMER SCF Done: -3986.27357245 A.U.
  Zn    -0.009654     0.409408     0.010268
  C      3.904505     0.689018    -3.047892
  C      2.680205     1.155395    -3.506667
  C      4.024854     0.181377    -1.715034
  C      1.554240     1.092284    -2.646572
  C      2.834497     0.204979    -0.906750
  N      1.634556     0.611923    -1.401643
  C      5.233714    -0.335884    -1.172069
  C      5.329141    -0.795213     0.167876
  C      4.171068    -0.626457     1.036226
  C      2.922150    -0.157692     0.487974
  H      4.782449     0.745150    -3.711895
  H      2.574923     1.573094    -4.518550
  H      0.569519     1.467493    -2.966532
  C      4.189047    -0.851492     2.443662
  N      1.804761     0.019640     1.254487
  C      1.852945    -0.252560     2.559639
  C      3.036645    -0.674880     3.203124
  H      5.114498    -1.145120     2.950426
  H      0.918178    -0.123634     3.126859
  H      3.043801    -0.845900     4.289354
  C     -0.036032     5.378013     0.199840
  C     -1.216060     4.644417    -0.094597
  C      1.155841     4.646606     0.439935
  C     -1.157116     3.255931    -0.129641
  C      1.106315     3.251104     0.371627
  N     -0.017349     2.554312     0.097246
  C     -0.489027    -3.932795     1.024056
  C     -0.477465    -2.533756     0.999965
  H     -2.153060     5.185975    -0.287932
  H     -2.055646     2.657310    -0.349224
  C      0.041179    -4.631523    -0.090234
  N      0.007661    -1.804453    -0.025714
  C      0.513147    -2.476177    -1.089689
  C      0.553756    -3.864387    -1.169345
  H      0.901045    -1.854391    -1.912540
  H      0.970542    -4.379512    -2.046689
  O      6.389575    -0.434970    -1.893690
  H      6.229218    -0.356811    -2.852639
  N      6.532748    -1.326774     0.542931
  H      7.231975    -1.279465    -0.202853
  C      6.861052    -2.189829     1.666541
  H      7.766633    -2.770393     1.406762
  H      7.093171    -1.624712     2.596647
  H      6.048724    -2.916594     1.879614
  C     -4.084578    -0.893683    -2.578735
  C     -2.886149    -0.765316    -3.273390
  C     -4.165747    -0.537526    -1.200802
  C     -1.754181    -0.264959    -2.594488
  C     -2.930621    -0.117607    -0.584493
  N     -1.775513     0.045913    -1.296958
  C     -5.384634    -0.622952    -0.407850
  C     -5.294635    -0.383241     0.989076
  C     -4.083258     0.020369     1.615668
  C     -2.878392     0.132486     0.836072
  H     -4.958811    -1.291090    -3.105039
  H     -2.815248    -1.043717    -4.334777
  H     -0.794392    -0.136744    -3.118160
  C     -3.988528     0.380136     2.997948
  N     -1.690150     0.491476     1.393973
  C     -1.635731     0.836239     2.683916
  C     -2.776061     0.800350     3.526331
  H     -4.877385     0.359877     3.649297
  H     -0.660149     1.181525     3.060262
  H     -2.690987     1.106018     4.579294
  O     -6.476052    -0.501590     1.664999
  H     -6.341302    -0.548267     2.629658
  N     -6.625692    -0.940485    -0.888315
  H     -7.323730    -1.021081    -0.144201
  C     -7.152823    -0.857824    -2.241861
  H     -6.945279    -1.768617    -2.846582
  H     -8.252771    -0.753551    -2.181079
  H     -6.763651     0.030670    -2.782608
  H      2.014179     2.650595     0.545833
  H     -0.879688    -1.960501     1.851498
  H      2.107204     5.142105     0.674731
  H     -0.903761    -4.454763     1.896657
  O      0.102435    -5.961155    -0.217006
  C     -0.401909    -6.801777     0.832216
  H      0.152627    -6.635384     1.781047
  H     -1.488292    -6.632039     0.994559
  H     -0.240871    -7.840196     0.491575
  O     -0.148777     6.708584     0.225911
  C      1.001116     7.518572     0.518672
  H      1.396892     7.299416     1.533773
  H      1.799226     7.369392    -0.240207
  H      0.650438     8.565317     0.480347
87
(EPHEN)2(PY)2Zn SCF Done: -3986.28342745 A.U.
  Zn    -0.000344     0.371439    -0.003673
  C      2.715690    -3.272215    -2.090767
  C      1.488119    -2.968519    -2.663122
  C      3.175097    -2.540951    -0.949367
  C      0.707481    -1.923580    -2.104117
  C      2.292635    -1.527245    -0.437937
  N      1.106992    -1.233909    -1.033831
  C      4.414161    -2.793508    -0.295783
  C      4.803118    -2.115161     0.889682
  C      3.936706    -1.057643     1.391880
  C      2.673243    -0.794471     0.746242
  H      3.316293    -4.093090    -2.515290
  H      1.116749    -3.525426    -3.535806
  H     -0.269987    -1.644798    -2.530857
  C      4.270307    -0.196021     2.478060
  N      1.805223     0.155298     1.205520
  C      2.139107     0.916255     2.250383
  C      3.382394     0.787103     2.906446
  H      5.239279    -0.283661     2.980868
  H      1.396256     1.665411     2.569070
  H      3.638714     1.453866     3.742427
  C      2.620917     3.681872    -2.636854
  C      2.118532     2.501188    -3.245919
  C      2.281733     3.919723    -1.279682
  C      1.322709     1.640604    -2.498736
  C      1.471728     2.989739    -0.622184
  N      0.984497     1.870232    -1.202386
  C     -2.467766     3.717540     1.444515
  C     -1.620693     2.862734     0.733829
  H      2.370394     2.285949    -4.294225
  H      0.934500     0.709949    -2.941067
  C     -2.744905     3.418870     2.803824
  N     -1.042141     1.762749     1.265129
  C     -1.321531     1.472933     2.563147
  C     -2.147064     2.256921     3.360710
  H     -0.858660     0.557165     2.963086
  H     -2.349937     1.995801     4.409218
  O      5.293385    -3.748932    -0.721061
  H      5.123335    -4.013163    -1.644387
  N      5.993196    -2.501468     1.445444
  H      6.478889    -3.203179     0.880778
  C      6.495980    -2.317546     2.797298
  H      7.245201    -3.106131     3.000648
  H      7.006275    -1.339390     2.944267
  H      5.690805    -2.420939     3.555477
  C     -4.149793    -0.379986    -2.640452
  C     -3.276918     0.622150    -3.055512
  C     -3.877368    -1.145318    -1.468492
  C     -2.104607     0.859866    -2.305454
  C     -2.631238    -0.853977    -0.802018
  N     -1.788760     0.131358    -1.232080
  C     -4.744714    -2.197691    -0.958178
  C     -4.267518    -2.998939     0.112302
  C     -3.021879    -2.751006     0.755904
  C     -2.209530    -1.642403     0.331763
  H     -5.042051    -0.582605    -3.242523
  H     -3.485250     1.214315    -3.958359
  H     -1.390789     1.650021    -2.589430
  C     -2.514190    -3.537277     1.838530
  N     -1.040981    -1.325134     0.948087
  C     -0.595285    -2.069737     1.961746
  C     -1.308132    -3.200590     2.437671
  H     -3.061428    -4.422669     2.201937
  H      0.365685    -1.765614     2.408159
  H     -0.901919    -3.797489     3.267319
  O     -5.107010    -4.009518     0.483411
  H     -4.829685    -4.426384     1.320170
  N     -5.984874    -2.512872    -1.446874
  H     -6.389721    -3.333226    -0.988761
  C     -6.909871    -1.703537    -2.224575
  H     -6.727412    -1.764783    -3.320682
  H     -7.935600    -2.079085    -2.047221
  H     -6.887785    -0.636897    -1.915050
  H      1.195226     3.142856     0.433497
  H     -1.389060     3.062831    -0.324992
  H      2.636717     4.805230    -0.735945
  H     -2.898129     4.592646     0.939772
  O     -3.527572     4.136301     3.612325
  C     -4.166922     5.326364     3.121329
  H     -3.415893     6.077639     2.795190
  H     -4.858482     5.091663     2.283740
  H     -4.744528     5.730746     3.971527
  O      3.379671     4.472915    -3.397894
  C      3.925175     5.685390    -2.851493
  H      3.117320     6.376857    -2.528898
  H      4.603849     5.469018    -1.998588
  H      4.501850     6.151916    -3.669892
57
(EPHEN)2NiT SCF Done: -2990.00597064 A.U.
  Ni     0.000000     0.000000     0.000000
  C      3.554908    -3.184636    -0.702915
  C      2.262377    -3.694711    -0.722432
  C      3.752112    -1.771015    -0.637157
  C      1.160737    -2.809318    -0.615281
  C      2.575301    -0.960310    -0.554324
  N      1.314492    -1.483192    -0.495718
  C      5.027172    -1.128208    -0.680938
  C      5.160619     0.290673    -0.776630
  C      3.949394     1.090212    -0.931331
  C      2.678400     0.466089    -0.710680
  H      4.407019    -3.878232    -0.788369
  H      2.082358    -4.774777    -0.825095
  H      0.128483    -3.187373    -0.644546
  C      3.910200     2.440858    -1.383078
  N      1.487375     1.135761    -0.807749
  C      1.491078     2.397461    -1.257024
  C      2.685488     3.078482    -1.575154
  H      4.830785     2.977578    -1.639154
  H      0.509889     2.875482    -1.395105
  H      2.640951     4.102125    -1.974397
  C     -3.910200    -2.440858     1.383078
  C     -2.685488    -3.078482     1.575154
  C     -3.949394    -1.090212     0.931331
  C     -1.491078    -2.397461     1.257024
  C     -2.678400    -0.466089     0.710680
  N     -1.487375    -1.135761     0.807749
  C     -5.160619    -0.290673     0.776630
  C     -5.027172     1.128208     0.680938
  C     -3.752112     1.771015     0.637157
  C     -2.575301     0.960310     0.554324
  H     -4.830785    -2.977578     1.639154
  H     -2.640951    -4.102125     1.974397
  H     -0.509889    -2.875482     1.395105
  C     -3.554908     3.184636     0.702915
  N     -1.314492     1.483192     0.495718
  C     -1.160737     2.809318     0.615281
  C     -2.262377     3.694711     0.722432
  H     -4.407019     3.878232     0.788369
  H     -0.128483     3.187373     0.644546
  H     -2.082358     4.774777     0.825095
  N     -6.429450    -0.783672     0.759027
  H     -7.149977    -0.054409     0.748849
  O     -6.201879     1.804886     0.659986
  H     -6.089537     2.751480     0.448185
  O      6.201879    -1.804886    -0.659986
  H      6.089537    -2.751480    -0.448185
  N      6.429450     0.783672    -0.759027
  H      7.149977     0.054409    -0.748849
  C      6.894339     2.149089    -0.569279
  H      7.915298     2.115023    -0.144103
  H      6.951663     2.718119    -1.523751
  H      6.246600     2.698183     0.144197
  C     -6.894339    -2.149089     0.569279
  H     -7.915298    -2.115023     0.144103
  H     -6.246600    -2.698183    -0.144197
  H     -6.951663    -2.718119     1.523751
57
(EPHEN)2Ni SCF Done: -2990.02661753 A.U.
  Ni     0.000000     0.000000     0.000000
  C      3.416973    -3.168544    -0.702702
  C      2.109903    -3.635010    -0.765387
  C      3.659101    -1.763152    -0.573118
  C      1.017805    -2.735965    -0.633416
  C      2.496849    -0.936833    -0.446911
  N      1.214069    -1.425630    -0.421966
  C      4.932812    -1.128492    -0.613834
  C      5.073312     0.289850    -0.710951
  C      3.862903     1.092852    -0.860288
  C      2.602487     0.466350    -0.597832
  H      4.249316    -3.879829    -0.823047
  H      1.900064    -4.700786    -0.937377
  H     -0.018803    -3.084441    -0.730604
  C      3.791540     2.424341    -1.362079
  N      1.389564     1.111355    -0.713593
  C      1.361259     2.340577    -1.248308
  C      2.551224     3.021752    -1.589039
  H      4.699704     2.970856    -1.642895
  H      0.375034     2.786251    -1.436819
  H      2.483660     4.020003    -2.044884
  C     -3.791540    -2.424341     1.362079
  C     -2.551224    -3.021752     1.589039
  C     -3.862903    -1.092852     0.860288
  C     -1.361259    -2.340577     1.248308
  C     -2.602487    -0.466350     0.597832
  N     -1.389564    -1.111355     0.713593
  C     -5.073312    -0.289850     0.710951
  C     -4.932812     1.128492     0.613834
  C     -3.659101     1.763152     0.573118
  C     -2.496849     0.936833     0.446911
  H     -4.699704    -2.970856     1.642895
  H     -2.483660    -4.020003     2.044884
  H     -0.375034    -2.786251     1.436819
  C     -3.416973     3.168544     0.702702
  N     -1.214069     1.425630     0.421966
  C     -1.017805     2.735965     0.633416
  C     -2.109903     3.635010     0.765387
  H     -4.249316     3.879829     0.823047
  H      0.018803     3.084441     0.730604
  H     -1.900064     4.700786     0.937377
  N     -6.340497    -0.784460     0.723113
  H     -7.062719    -0.057890     0.712200
  O     -6.109382     1.813926     0.630224
  H     -6.016052     2.726878     0.297982
  O      6.109382    -1.813926    -0.630224
  H      6.016052    -2.726878    -0.297982
  N      6.340497     0.784460    -0.723113
  H      7.062719     0.057890    -0.712200
  C      6.792688     2.157536    -0.562244
  H      7.819399     2.143853    -0.149846
  H      6.830935     2.715281    -1.524434
  H      6.150587     2.710668     0.154324
  C     -6.792688    -2.157536     0.562244
  H     -7.819399    -2.143853     0.149846
  H     -6.150587    -2.710668    -0.154324
  H     -6.830935    -2.715281     1.524434
57
(EPHEN)2PdT SCF Done: -1609.58870348 A.U.
  Pd     0.000000     0.000000     0.000000
  C      3.614597    -3.175747    -0.685900
  C      2.301999    -3.674327    -0.673923
  C      3.814152    -1.773581    -0.616431
  C      1.218658    -2.795426    -0.525297
  C      2.658567    -0.938616    -0.493123
  N      1.381940    -1.457487    -0.374965
  C      5.091137    -1.125993    -0.692057
  C      5.226055     0.297243    -0.785921
  C      4.016375     1.110185    -0.903111
  C      2.760706     0.466973    -0.640380
  H      4.455707    -3.876436    -0.807514
  H      2.105249    -4.749272    -0.792542
  H      0.187430    -3.171478    -0.551634
  C      3.965811     2.453584    -1.343496
  N      1.552739     1.148041    -0.675960
  C      1.543211     2.412466    -1.152019
  C      2.720012     3.085728    -1.502185
  H      4.873124     2.998513    -1.625300
  H      0.562623     2.890346    -1.281049
  H      2.655483     4.107012    -1.903299
  C     -3.965811    -2.453584     1.343496
  C     -2.720012    -3.085728     1.502185
  C     -4.016375    -1.110185     0.903111
  C     -1.543211    -2.412466     1.152019
  C     -2.760706    -0.466973     0.640380
  N     -1.552739    -1.148041     0.675960
  C     -5.226055    -0.297243     0.785921
  C     -5.091137     1.125993     0.692057
  C     -3.814152     1.773581     0.616431
  C     -2.658567     0.938616     0.493123
  H     -4.873124    -2.998513     1.625300
  H     -2.655483    -4.107012     1.903299
  H     -0.562623    -2.890346     1.281049
  C     -3.614597     3.175747     0.685900
  N     -1.381940     1.457487     0.374965
  C     -1.218658     2.795426     0.525297
  C     -2.301999     3.674327     0.673923
  H     -4.455707     3.876436     0.807514
  H     -0.187430     3.171478     0.551634
  H     -2.105249     4.749272     0.792542
  N     -6.496706    -0.779555     0.785109
  H     -7.213245    -0.044726     0.789308
  O     -6.258507     1.805444     0.689898
  H     -6.140101     2.756927     0.498887
  O      6.258507    -1.805444    -0.689898
  H      6.140101    -2.756927    -0.498887
  N      6.496706     0.779555    -0.785109
  H      7.213245     0.044726    -0.789308
  C      6.978491     2.143407    -0.629891
  H      8.008779     2.106015    -0.228663
  H      7.015964     2.689896    -1.598239
  H      6.348217     2.709977     0.084662
  C     -6.978491    -2.143407     0.629891
  H     -8.008779    -2.106015     0.228663
  H     -6.348217    -2.709977    -0.084662
  H     -7.015964    -2.689896     1.598239
57
(EPHEN)2Pd SCF Done: -1609.63217011 A.U.
  Pd     0.000000     0.000000     0.000000
  C      3.607213    -3.176455    -0.698131
  C      2.313705    -3.677597    -0.683032
  C      3.821613    -1.763490    -0.623397
  C      1.211225    -2.795116    -0.538601
  C      2.648790    -0.945315    -0.498127
  N      1.383214    -1.472999    -0.403061
  C      5.093013    -1.129469    -0.694787
  C      5.231380     0.286958    -0.788374
  C      4.018086     1.088521    -0.905106
  C      2.751149     0.463033    -0.646731
  H      4.452309    -3.871533    -0.824292
  H      2.121521    -4.754222    -0.797340
  H      0.180911    -3.173265    -0.565125
  C      3.964703     2.439520    -1.350768
  N      1.556255     1.150884    -0.703581
  C      1.545161     2.408604    -1.164140
  C      2.737411     3.079954    -1.510262
  H      4.879362     2.974801    -1.630547
  H      0.566587     2.891343    -1.291419
  H      2.681175     4.102236    -1.910646
  C     -3.964703    -2.439520     1.350768
  C     -2.737411    -3.079954     1.510262
  C     -4.018086    -1.088521     0.905106
  C     -1.545161    -2.408604     1.164140
  C     -2.751149    -0.463033     0.646731
  N     -1.556255    -1.150884     0.703581
  C     -5.231380    -0.286958     0.788374
  C     -5.093013     1.129469     0.694787
  C     -3.821613     1.763490     0.623397
  C     -2.648790     0.945315     0.498127
  H     -4.879362    -2.974801     1.630547
  H     -2.681175    -4.102236     1.910646
  H     -0.566587    -2.891343     1.291419
  C     -3.607213     3.176455     0.698131
  N     -1.383214     1.472999     0.403061
  C     -1.211225     2.795116     0.538601
  C     -2.313705     3.677597     0.683032
  H     -4.452309     3.871533     0.824292
  H     -0.180911     3.173265     0.565125
  H     -2.121521     4.754222     0.797340
  N     -6.499795    -0.779717     0.818064
  H     -7.217259    -0.048457     0.824956
  O     -6.268983     1.814817     0.726397
  H     -6.181563     2.727302     0.391331
  O      6.268983    -1.814817    -0.726397
  H      6.181563    -2.727302    -0.391331
  N      6.499795     0.779717    -0.818064
  H      7.217259     0.048457    -0.824956
  C      6.967284     2.144018    -0.624568
  H      8.003166     2.107893    -0.237259
  H      6.989525     2.731458    -1.569304
  H      6.347972     2.680471     0.124120
  C     -6.967284    -2.144018     0.624568
  H     -8.003166    -2.107893     0.237259
  H     -6.347972    -2.680471    -0.124120
  H     -6.989525    -2.731458     1.569304
57
DT(EPhen)2CoQ SCF Done: -2797.73431793 A.U.
  Co    -0.000009     0.000264    -0.697154
  C     -2.828799     2.546939     1.981397
  C     -1.468951     2.841432     2.070950
  C     -3.283074     1.495920     1.123206
  C     -0.503273     2.110531     1.319738
  C     -2.317002     0.767026     0.374055
  C     -0.940192     1.089148     0.475651
  C     -4.650705     1.108947     0.951089
  C     -5.065407     0.022236     0.068387
  C     -4.050278    -0.735402    -0.664203
  C     -2.693668    -0.324325    -0.499070
  H     -3.533895     3.137542     2.589960
  H     -1.129809     3.651559     2.734645
  H      0.565587     2.356046     1.405516
  C     -4.278549    -1.846661    -1.533976
  C     -1.619186    -0.970160    -1.167452
  C     -1.876669    -2.047414    -2.019077
  C     -3.216370    -2.479480    -2.190441
  H     -5.285015    -2.238628    -1.706999
  H     -1.063688    -2.568123    -2.550515
  H     -3.429025    -3.335078    -2.850201
  C      4.278949     1.845814    -1.534919
  C      3.216889     2.478582    -2.191613
  C      4.050447     0.735096    -0.664504
  C      1.877074     2.047041    -2.019817
  C      2.693766     0.324305    -0.499258
  C      1.619364     0.970195    -1.167737
  C      5.065425    -0.022421     0.068402
  C      4.650576    -1.109318     0.950844
  C      3.282904    -1.496100     1.122940
  C      2.316935    -0.766963     0.373909
  H      5.285531     2.237256    -1.708451
  H      3.429727     3.333751    -2.851871
  H      1.064185     2.567739    -2.551411
  C      2.828450    -2.547044     1.981149
  C      0.940046    -1.088769     0.475578
  C      0.502953    -2.109913     1.319867
  C      1.468530    -2.841083     2.070956
  H      3.533492    -3.137967     2.589463
  H     -0.565970    -2.355064     1.405886
  H      1.129235    -3.651077     2.734735
  N      6.402733     0.164586     0.015309
  H      6.929701    -0.483648     0.614588
  O      5.667084    -1.723578     1.577909
  H      5.367699    -2.463290     2.145481
  O     -5.667298     1.723025     1.578201
  H     -5.368037     2.462984     2.145518
  N     -6.402736    -0.164466     0.014667
  H     -6.929821     0.483640     0.613980
  C     -7.204115    -1.100695    -0.759878
  H     -8.270520    -0.882760    -0.570341
  H     -7.011830    -0.989682    -1.847324
  H     -7.004862    -2.150565    -0.457887
  C      7.204211     1.101707    -0.758048
  H      8.270577     0.884997    -0.566897
  H      7.013760     0.990444    -1.845799
  H      7.003250     2.151342    -0.456396
57
DT(EPhen)2Co SCF Done: -2797.73487163 A.U.
  Co    -0.009025    -0.052199    -0.628055
  C     -2.850842     2.551120     1.975030
  C     -1.486590     2.793546     2.126918
  C     -3.304670     1.502920     1.111131
  C     -0.514384     2.018505     1.428297
  C     -2.330716     0.730379     0.418004
  C     -0.948651     1.007960     0.569525
  C     -4.673867     1.150986     0.892203
  C     -5.082722     0.055822     0.014707
  C     -4.059937    -0.740901    -0.662697
  C     -2.700855    -0.362661    -0.449749
  H     -3.560569     3.179087     2.539173
  H     -1.148259     3.598931     2.796764
  H      0.557465     2.229664     1.558184
  C     -4.278528    -1.882182    -1.496176
  C     -1.613824    -1.047384    -1.058966
  C     -1.865799    -2.140621    -1.894027
  C     -3.205564    -2.564816    -2.082554
  H     -5.286217    -2.258430    -1.696216
  H     -1.047838    -2.675240    -2.403684
  H     -3.411830    -3.443837    -2.712854
  C      4.201550     1.916935    -1.542702
  C      3.110370     2.537049    -2.162334
  C      4.018853     0.786154    -0.687698
  C      1.785765     2.071725    -1.965667
  C      2.675702     0.341183    -0.496296
  C      1.570983     0.974592    -1.127400
  C      5.070418     0.041798     0.005623
  C      4.704578    -1.067657     0.880696
  C      3.351670    -1.490684     1.080046
  C      2.348117    -0.774803     0.367502
  H      5.194771     2.334096    -1.732259
  H      3.288106     3.408389    -2.811734
  H      0.948880     2.583086    -2.468276
  C      2.948036    -2.567558     1.931570
  C      0.983428    -1.137890     0.499628
  C      0.596068    -2.183380     1.338501
  C      1.599672    -2.900479     2.051867
  H      3.684683    -3.148866     2.511065
  H     -0.463496    -2.457779     1.447723
  H      1.299827    -3.730119     2.710336
  N      6.401371     0.261078    -0.079061
  H      6.958224    -0.382576     0.497616
  O      5.751146    -1.666712     1.472430
  H      5.483546    -2.421591     2.035853
  O     -5.698081     1.791789     1.478629
  H     -5.403384     2.526032     2.055592
  N     -6.420334    -0.115302    -0.067845
  H     -6.953931     0.531162     0.527385
  C     -7.211971    -1.029889    -0.876834
  H     -8.278506    -0.770466    -0.750323
  H     -6.953015    -0.939220    -1.951944
  H     -7.071197    -2.083593    -0.553888
  C      7.161490     1.225245    -0.860764
  H      8.236987     1.026426    -0.704386
  H      6.940988     1.126850    -1.944035
  H      6.949964     2.266247    -0.537052
57
DT(EPhen)2CuQ SCF Done: -3122.12755583 A.U.
  Cu    -0.000056     0.172677     0.001335
  C      3.848511     2.781681     1.235823
  C      2.578122     3.348161     1.443421
  C      3.946010     1.486161     0.664012
  C      1.433347     2.636915     1.051421
  C      2.729493     0.813555     0.327917
  N      1.499642     1.402621     0.501553
  C      5.176313     0.793165     0.419545
  C      5.230055    -0.528162    -0.145560
  C      3.977440    -1.203959    -0.484171
  C      2.748996    -0.511745    -0.201411
  H      4.741964     3.357554     1.526707
  H      2.471461     4.345994     1.892048
  H      0.425238     3.062249     1.173912
  C      3.854977    -2.479809    -1.087964
  N      1.513842    -1.072693    -0.442963
  C      1.437587    -2.290739    -1.011563
  C      2.583448    -3.016428    -1.363021
  H      4.734335    -3.069699    -1.361405
  H      0.425178    -2.685569    -1.191648
  H      2.483010    -4.001372    -1.840564
  C     -3.855462    -2.480324     1.086259
  C     -2.584055    -3.016988     1.361878
  C     -3.977659    -1.204006     0.483417
  C     -1.438038    -2.290881     1.011899
  C     -2.749091    -0.511554     0.201741
  N     -1.514038    -1.072498     0.443922
  C     -5.230117    -0.527994     0.144604
  C     -5.176048     0.793187    -0.420823
  C     -3.945620     1.486126    -0.664818
  C     -2.729300     0.813785    -0.327475
  H     -4.734925    -3.070649     1.358382
  H     -2.483859    -4.002303     1.838704
  H     -0.425706    -2.685631     1.192571
  C     -3.847815     2.781318    -1.237301
  N     -1.499377     1.403000    -0.500187
  C     -1.432811     2.637103    -1.050400
  C     -2.577332     3.347954    -1.443884
  H     -4.741082     3.356695    -1.529723
  H     -0.424673     3.062609    -1.172071
  H     -2.470403     4.345553    -1.892966
  N     -6.482710    -1.027970     0.313710
  H     -7.218413    -0.365038     0.043645
  O     -6.381348     1.323405    -0.717538
  H     -6.317826     2.236022    -1.062390
  O      6.381787     1.323463     0.715363
  H      6.318210     2.234682     1.063870
  N      6.482483    -1.028644    -0.314395
  H      7.218477    -0.365605    -0.045396
  C      6.940027    -2.336107    -0.755692
  H      8.037690    -2.376435    -0.633500
  H      6.496926    -3.151069    -0.145748
  H      6.712390    -2.514936    -1.828891
  C     -6.940806    -2.334609     0.756862
  H     -8.038807    -2.373613     0.637386
  H     -6.500218    -3.150564     0.146381
  H     -6.710789    -2.512996     1.829606
57
DT(EPhen)2Cu SCF Done: -3055.41670956 A.U.
  Cu    -0.000001    -0.000001     0.062606
  C      3.582889     3.123243    -0.918388
  C      2.283933     3.590408    -1.047524
  C      3.798584     1.767476    -0.497307
  C      1.171703     2.750178    -0.729829
  C      2.662409     0.940981    -0.209417
  C      1.332399     1.431627    -0.272360
  C      5.077018     1.181211    -0.345793
  C      5.267216    -0.225376     0.079301
  C      4.100457    -1.038184     0.383396
  C      2.816636    -0.440664     0.172018
  H      4.422001     3.800817    -1.150664
  H      2.103737     4.620150    -1.392395
  H      0.162385     3.169201    -0.864590
  C      4.123406    -2.371373     0.895751
  C      1.593597    -1.138261     0.358961
  C      1.675479    -2.441881     0.891623
  C      2.924310    -3.043210     1.162721
  H      5.061043    -2.887743     1.121321
  H      0.759621    -3.006185     1.125169
  H      2.962472    -4.058095     1.587971
  C     -4.123395     2.371368     0.895803
  C     -2.924297     3.043202     1.162766
  C     -4.100450     1.038177     0.383458
  C     -1.675471     2.441872     0.891658
  C     -2.816633     0.440662     0.172053
  C     -1.593594     1.138256     0.358987
  C     -5.267208     0.225370     0.079374
  C     -5.077017    -1.181202    -0.345753
  C     -3.798589    -1.767467    -0.497286
  C     -2.662412    -0.940979    -0.209397
  H     -5.061030     2.887739     1.121373
  H     -2.962456     4.058087     1.588013
  H     -0.759610     3.006177     1.125190
  C     -3.582904    -3.123230    -0.918381
  C     -1.332405    -1.431625    -0.272360
  C     -1.171718    -2.750170    -0.729846
  C     -2.283952    -3.590395    -1.047536
  H     -4.422020    -3.800799    -1.150653
  H     -0.162402    -3.169193    -0.864626
  H     -2.103763    -4.620133    -1.392422
  N     -6.554674     0.605525     0.113696
  H     -7.213967    -0.144944    -0.133938
  O     -6.225260    -1.826183    -0.573862
  H     -6.086472    -2.752172    -0.866181
  O      6.225254     1.826205    -0.573926
  H      6.086459     2.752197    -0.866238
  N      6.554685    -0.605537     0.113622
  H      7.213985     0.144938    -0.133987
  C      7.154224    -1.898124     0.410668
  H      8.235587    -1.838707     0.192588
  H      7.026096    -2.163723     1.481799
  H      6.705619    -2.695123    -0.217822
  C     -7.154214     1.898106     0.410760
  H     -8.235572     1.838694     0.192658
  H     -7.026106     2.163679     1.481898
  H     -6.705595     2.695117    -0.217702
57
DT(EPhen)2FeQ SCF Done: -2678.66235638 A.U.
  Fe     0.000064     0.000490    -0.955983
  C     -2.610843     2.585716     1.954044
  C     -1.246051     2.883015     1.912073
  C     -3.147765     1.535937     1.146843
  C     -0.360576     2.146268     1.080846
  C     -2.258433     0.804839     0.306527
  C     -0.871233     1.116929     0.279050
  C     -4.528549     1.160151     1.105949
  C     -5.032727     0.087388     0.255138
  C     -4.102982    -0.632425    -0.614499
  C     -2.725545    -0.253922    -0.554578
  H     -3.254220     3.182523     2.622371
  H     -0.848672     3.698583     2.535518
  H      0.712817     2.387665     1.063915
  C     -4.438901    -1.661063    -1.545735
  C     -1.720062    -0.865862    -1.361639
  C     -2.099876    -1.869125    -2.266748
  C     -3.457549    -2.256803    -2.350765
  H     -5.469464    -2.007574    -1.666326
  H     -1.355332    -2.365834    -2.910580
  H     -3.756388    -3.046106    -3.058093
  C      4.439083     1.662716    -1.543398
  C      3.457827     2.259359    -2.347878
  C      4.103110     0.632837    -0.613552
  C      2.100194     1.871386    -2.264658
  C      2.725633     0.254387    -0.554090
  C      1.720267     0.867141    -1.360686
  C      5.032784    -0.088047     0.255283
  C      4.528274    -1.160861     1.105836
  C      3.147418    -1.536400     1.146473
  C      2.258307    -0.804873     0.306299
  H      5.469577     2.009711    -1.663142
  H      3.756703     3.049647    -3.054089
  H      1.355738     2.368735    -2.908097
  C      2.610235    -2.586373     1.953247
  C      0.871072    -1.116782     0.278517
  C      0.360170    -2.146382     1.079821
  C      1.245421    -2.883525     1.910930
  H      3.253421    -3.183413     2.621552
  H     -0.713246    -2.387655     1.062601
  H      0.847852    -3.699262     2.534033
  N      6.363620     0.122676     0.363976
  H      6.826765    -0.520591     1.018389
  O      5.474437    -1.766424     1.843145
  H      5.115972    -2.488207     2.398976
  O     -5.474869     1.765144     1.843520
  H     -5.116537     2.486550     2.399925
  N     -6.363333    -0.124442     0.364446
  H     -6.826723     0.518386     1.019115
  C     -7.228418    -1.103972    -0.276060
  H     -8.245214    -0.993503     0.141866
  H     -7.284638    -0.939601    -1.373114
  H     -6.879474    -2.138761    -0.078661
  C      7.229388     1.101075    -0.277335
  H      8.246744     0.988303     0.138603
  H      7.283152     0.937499    -1.374622
  H      6.882899     2.136406    -0.078399
57
DT(EPhen)2FeS SCF Done: -2678.65156401 A.U.
  Fe     0.000006    -0.000003     0.087246
  C     -3.627510     2.864854     1.410328
  C     -2.339283     3.319856     1.700474
  C     -3.816898     1.613531     0.746931
  C     -1.196090     2.556726     1.337925
  C     -2.663100     0.852801     0.398472
  C     -1.351683     1.325686     0.682285
  C     -5.089362     1.054758     0.406829
  C     -5.235801    -0.230821    -0.268243
  C     -4.039607    -1.002235    -0.606261
  C     -2.777891    -0.432285    -0.250392
  H     -4.483861     3.493294     1.708400
  H     -2.207199     4.287057     2.209577
  H     -0.190968     2.945779     1.566327
  C     -4.007197    -2.269680    -1.261790
  C     -1.545313    -1.096407    -0.516448
  C     -1.554520    -2.339739    -1.162213
  C     -2.792760    -2.914605    -1.532748
  H     -4.926568    -2.774236    -1.572811
  H     -0.614466    -2.873253    -1.374716
  H     -2.808937    -3.892951    -2.037902
  C      4.007186     2.269577    -1.262010
  C      2.792745     2.914477    -1.533007
  C      4.039601     1.002204    -0.606344
  C      1.554511     2.339658    -1.162373
  C      2.777893     0.432270    -0.250430
  C      1.545314     1.096379    -0.516507
  C      5.235801     0.230839    -0.268266
  C      5.089374    -1.054777     0.406747
  C      3.816913    -1.613559     0.746847
  C      2.663111    -0.852812     0.398440
  H      4.926555     2.774069    -1.573147
  H      2.808912     3.892764    -2.038279
  H      0.614455     2.873164    -1.374888
  C      3.627533    -2.864902     1.410208
  C      1.351699    -1.325696     0.682270
  C      1.196114    -2.556749     1.337883
  C      2.339311    -3.319899     1.700379
  H      4.483887    -3.493365     1.708226
  H      0.190996    -2.945799     1.566303
  H      2.207231    -4.287114     2.209457
  N      6.517396     0.580293    -0.516351
  H      7.199411    -0.117751    -0.192933
  O      6.254249    -1.665735     0.678012
  H      6.132450    -2.529221     1.123475
  O     -6.254237     1.665706     0.678110
  H     -6.132435     2.529190     1.123576
  N     -6.517408    -0.580160    -0.516438
  H     -7.199384     0.117904    -0.192984
  C     -7.079572    -1.761882    -1.153739
  H     -8.179896    -1.662370    -1.157291
  H     -6.735201    -1.855962    -2.204993
  H     -6.815130    -2.685132    -0.596904
  C      7.079494     1.762214    -1.153343
  H      8.179849     1.663024    -1.156427
  H      6.735561     1.856256    -2.204748
  H      6.814524     2.685349    -0.596573
57
DT(EPhen)2FeT SCF Done: -2678.66188378 A.U.
  Fe     0.004933     0.058340    -0.956140
  C     -2.647087     2.577982     1.965350
  C     -1.288674     2.903706     1.923789
  C     -3.164356     1.524483     1.150333
  C     -0.389874     2.191678     1.085966
  C     -2.262531     0.818456     0.301295
  C     -0.881507     1.159391     0.275603
  C     -4.537931     1.123769     1.109033
  C     -5.023927     0.050542     0.249148
  C     -4.083437    -0.640468    -0.631939
  C     -2.711756    -0.239608    -0.570162
  H     -3.301271     3.156102     2.639579
  H     -0.906937     3.721894     2.553540
  H      0.678724     2.453252     1.070555
  C     -4.405665    -1.659549    -1.578118
  C     -1.699048    -0.825709    -1.388824
  C     -2.066453    -1.820378    -2.308597
  C     -3.417828    -2.227455    -2.395448
  H     -5.431384    -2.019026    -1.702034
  H     -1.315914    -2.295874    -2.961324
  H     -3.706722    -3.010045    -3.114257
  C      4.461860     1.680681    -1.488996
  C      3.486427     2.321646    -2.267429
  C      4.113158     0.628828    -0.590351
  C      2.125074     1.947362    -2.196142
  C      2.728791     0.278205    -0.527807
  C      1.731569     0.927835    -1.313966
  C      5.034449    -0.130880     0.255632
  C      4.515162    -1.217166     1.079443
  C      3.127984    -1.567849     1.119749
  C      2.246484    -0.792200     0.310753
  H      5.498183     2.010412    -1.607540
  H      3.795476     3.129378    -2.949077
  H      1.388262     2.463625    -2.833467
  C      2.576392    -2.627233     1.904179
  C      0.853176    -1.075566     0.287224
  C      0.327706    -2.110918     1.068114
  C      1.205336    -2.889364     1.871381
  H      3.213794    -3.258864     2.545618
  H     -0.750161    -2.331339     1.052781
  H      0.795139    -3.712026     2.476978
  N      6.366501     0.064397     0.375143
  H      6.818174    -0.590958     1.025834
  O      5.452203    -1.852199     1.803328
  H      5.081456    -2.576576     2.347783
  O     -5.493607     1.703819     1.854822
  H     -5.147062     2.425148     2.418678
  N     -6.349645    -0.189665     0.361803
  H     -6.823324     0.438210     1.023493
  C     -7.196728    -1.183259    -0.280939
  H     -8.210877    -1.104593     0.150471
  H     -7.271152    -1.006973    -1.375138
  H     -6.818679    -2.210928    -0.100976
  C      7.247060     1.038820    -0.251524
  H      8.264365     0.899098     0.156173
  H      7.290840     0.895900    -1.352021
  H      6.921094     2.076581    -0.030328
57
DT(EPhen)2Fe SCF Done: -2745.38688816 A.U.
  Fe     0.007230     0.315233    -1.130316
  C      2.587393     2.239926     2.254530
  C      1.248339     2.603411     2.157052
  C      3.134485     1.282933     1.339057
  C      0.416551     2.040466     1.154934
  C      2.223191     0.750944     0.373797
  N      0.906711     1.144729     0.278218
  C      4.477601     0.815345     1.314046
  C      4.937649    -0.179323     0.389455
  C      3.976148    -0.762047    -0.542690
  C      2.636567    -0.253032    -0.531493
  H      3.203397     2.686365     3.051334
  H      0.812211     3.331186     2.856793
  H     -0.643260     2.310753     1.054624
  C      4.211284    -1.813419    -1.478864
  N      1.631633    -0.710459    -1.357308
  C      1.896504    -1.701018    -2.225973
  C      3.184246    -2.272331    -2.308349
  H      5.193531    -2.289853    -1.558540
  H      1.064066    -2.050423    -2.858403
  H      3.367933    -3.084909    -3.025868
  C     -2.814381    -2.524326     1.265201
  C     -1.455788    -2.842619     1.192622
  C     -3.318053    -1.348526     0.634900
  C     -0.562684    -2.014127     0.482778
  C     -2.334034    -0.545563    -0.030750
  N     -0.999270    -0.897370    -0.127154
  C     -4.700144    -0.876255     0.633051
  C     -4.990806     0.400137     0.048154
  C     -3.993126     1.208043    -0.563549
  C     -2.656596     0.703146    -0.607751
  H     -3.473928    -3.187924     1.833509
  H     -1.067128    -3.744614     1.686872
  H      0.509037    -2.241827     0.398876
  C     -4.188963     2.497303    -1.159810
  N     -1.601471     1.381867    -1.165783
  C     -1.814722     2.591921    -1.710687
  C     -3.111718     3.170938    -1.726751
  H     -5.181069     2.976601    -1.174547
  H     -0.942302     3.115840    -2.132578
  H     -3.247561     4.161431    -2.184837
  N     -5.767178    -1.543213     1.154721
  H     -6.643229    -1.017924     1.081140
  O     -6.300502     0.759069     0.128648
  H     -6.494777     1.593208    -0.338068
  O      5.438503     1.264068     2.167868
  H      5.161753     2.055262     2.666830
  N      6.258201    -0.499127     0.476630
  H      6.748002     0.019630     1.211431
  C      7.075812    -1.365012    -0.356061
  H      8.131123    -1.240446    -0.051203
  H      6.821440    -2.440163    -0.229339
  H      7.006353    -1.094978    -1.431818
  C     -5.871593    -2.901098     1.661573
  H     -6.943661    -3.144596     1.779312
  H     -5.437743    -3.640944     0.955236
  H     -5.395514    -3.022738     2.659543
57
DT(EPhen)2NiQ SCF Done: -2923.25823604 A.U.
  Ni    -0.000005     0.000006    -0.684807
  C     -3.088701     2.903972     1.487239
  C     -1.739785     3.289096     1.490057
  C     -3.484794     1.691458     0.853330
  C     -0.746261     2.502752     0.852788
  C     -2.471006     0.892056     0.240839
  C     -1.101374     1.304810     0.211378
  C     -4.827940     1.202682     0.777390
  C     -5.176306    -0.048556     0.113136
  C     -4.111101    -0.876677    -0.450837
  C     -2.773737    -0.370148    -0.360110
  H     -3.820262     3.561248     1.986910
  H     -1.449896     4.228801     1.985578
  H      0.299015     2.846259     0.858509
  C     -4.260826    -2.146308    -1.073659
  C     -1.623146    -1.067027    -0.846812
  C     -1.830891    -2.316272    -1.454989
  C     -3.139141    -2.839216    -1.568486
  H     -5.238389    -2.626423    -1.177455
  H     -0.981006    -2.900271    -1.844312
  H     -3.294694    -3.818873    -2.047550
  C      4.260830     2.146291    -1.073703
  C      3.139146     2.839192    -1.568543
  C      4.111104     0.876672    -0.450856
  C      1.830896     2.316252    -1.455038
  C      2.773739     0.370145    -0.360126
  C      1.623147     1.067017    -0.846838
  C      5.176306     0.048557     0.113132
  C      4.827939    -1.202686     0.777374
  C      3.484793    -1.691461     0.853314
  C      2.471005    -0.892055     0.240828
  H      5.238394     2.626398    -1.177519
  H      3.294701     3.818841    -2.047622
  H      0.981011     2.900247    -1.844369
  C      3.088700    -2.903975     1.487221
  C      1.101371    -1.304803     0.211371
  C      0.746258    -2.502746     0.852780
  C      1.739783    -3.289094     1.490045
  H      3.820260    -3.561255     1.986887
  H     -0.299018    -2.846250     0.858508
  H      1.449892    -4.228797     1.985567
  N      6.500689     0.314917     0.090869
  H      7.070223    -0.398457     0.563601
  O      5.879896    -1.859599     1.294158
  H      5.629347    -2.710201     1.708931
  O     -5.879897     1.859594     1.294175
  H     -5.629349     2.710195     1.708950
  N     -6.500689    -0.314908     0.090843
  H     -7.070229     0.398456     0.563581
  C     -7.236941    -1.416497    -0.510912
  H     -8.317246    -1.216987    -0.393315
  H     -7.012420    -1.503751    -1.594280
  H     -7.005602    -2.380618    -0.010154
  C      7.236950     1.416531    -0.510827
  H      8.317252     1.217060    -0.393144
  H      7.012514     1.503779    -1.594214
  H      7.005535     2.380643    -0.010086
57
DT(EPhen)2NiT SCF Done: -2923.29180915 A.U.
  Ni     0.000215     0.000354    -1.077023
  C     -2.495058     2.633260     1.858350
  C     -1.125621     2.889214     1.829837
  C     -3.045157     1.573527     1.073676
  C     -0.246592     2.119285     1.015437
  C     -2.164134     0.787715     0.272300
  C     -0.782413     1.099421     0.230695
  C     -4.434045     1.226454     1.028232
  C     -4.950863     0.120253     0.229470
  C     -4.014926    -0.725223    -0.509026
  C     -2.638490    -0.345529    -0.487366
  H     -3.130931     3.257001     2.508655
  H     -0.708065     3.704057     2.440841
  H      0.828845     2.342106     1.006022
  C     -4.335567    -1.908361    -1.241461
  C     -1.630938    -1.054478    -1.187477
  C     -1.987028    -2.203737    -1.905452
  C     -3.340090    -2.623577    -1.919668
  H     -5.356427    -2.300675    -1.275770
  H     -1.232057    -2.795693    -2.448106
  H     -3.619427    -3.537511    -2.466898
  C      4.335959     1.908952    -1.239573
  C      3.340710     2.624791    -1.917439
  C      4.015075     0.725213    -0.508216
  C      1.987620     2.205013    -1.903889
  C      2.638560     0.345819    -0.486777
  C      1.631243     1.055399    -1.186626
  C      4.950864    -0.120818     0.229811
  C      4.433719    -1.226633     1.028859
  C      3.044728    -1.573355     1.074232
  C      2.163889    -0.787486     0.272698
  H      5.356821     2.301369    -1.273003
  H      3.620243     3.539175    -2.463816
  H      1.232806     2.797409    -2.446277
  C      2.494422    -2.632985     1.858902
  C      0.782088    -1.099030     0.230915
  C      0.246130    -2.118798     1.015675
  C      1.124960    -2.888772     1.830226
  H      3.130132    -3.256861     2.509236
  H     -0.829315    -2.341616     1.006132
  H      0.707223    -3.703541     2.441202
  N      6.296396    -0.000913     0.252744
  H      6.759635    -0.686586     0.862727
  O      5.377967    -1.906091     1.700714
  H      5.015762    -2.671589     2.192085
  O     -5.378462     1.905657     1.700129
  H     -5.016589     2.671842     2.190677
  N     -6.296308    -0.000533     0.253142
  H     -6.759706     0.685584     0.862498
  C     -7.180629    -0.896189    -0.477922
  H     -8.220594    -0.552752    -0.330915
  H     -6.953482    -0.880858    -1.563529
  H     -7.104864    -1.939416    -0.103182
  C      7.181052     0.892619    -0.480519
  H      8.220458     0.545926    -0.337116
  H      6.950378     0.878647    -1.565355
  H      7.109678     1.935854    -0.104850
57
DT(EPhen)2Ni SCF Done: -2923.28529971 A.U.
  Ni     0.000052    -0.000004    -1.240740
  C     -2.309715     2.660333     1.833673
  C     -0.948581     2.916634     1.705206
  C     -2.916418     1.596217     1.092321
  C     -0.123582     2.131280     0.845606
  C     -2.092585     0.813983     0.223849
  C     -0.715236     1.117630     0.093482
  C     -4.302221     1.261681     1.133033
  C     -4.879980     0.163645     0.360832
  C     -4.003171    -0.670349    -0.455596
  C     -2.626379    -0.297105    -0.524777
  H     -2.897203     3.283672     2.528289
  H     -0.487841     3.731788     2.283920
  H      0.955109     2.329057     0.792706
  C     -4.381873    -1.832164    -1.196892
  C     -1.675982    -0.987844    -1.316116
  C     -2.091017    -2.111880    -2.044463
  C     -3.443321    -2.528278    -1.969505
  H     -5.404445    -2.220285    -1.167779
  H     -1.381820    -2.687864    -2.661038
  H     -3.767202    -3.423892    -2.522412
  C      4.381793     1.832546    -1.196241
  C      3.443246     2.528758    -1.968769
  C      4.003133     0.670485    -0.455298
  C      2.090998     2.112207    -2.044014
  C      2.626366     0.297209    -0.524577
  C      1.675984     0.988025    -1.315885
  C      4.879959    -0.163636     0.360961
  C      4.302173    -1.261591     1.133295
  C      2.916383    -1.596166     1.092493
  C      2.092575    -0.813933     0.223988
  H      5.404297     2.220828    -1.166807
  H      3.767056     3.424585    -2.521371
  H      1.381820     2.688229    -2.660574
  C      2.309683    -2.660373     1.833716
  C      0.715246    -1.117613     0.093574
  C      0.123573    -2.131312     0.845606
  C      0.948561    -2.916719     1.705172
  H      2.897174    -3.283816     2.528235
  H     -0.955125    -2.329063     0.792689
  H      0.487821    -3.731949     2.283779
  N      6.220811    -0.049481     0.476788
  H      6.638108    -0.735489     1.118037
  O      5.201168    -1.947364     1.859018
  H      4.803090    -2.700620     2.341471
  O     -5.201205     1.947492     1.858765
  H     -4.803123     2.700829     2.341088
  N     -6.220788     0.049166     0.477057
  H     -6.638120     0.735477     1.117959
  C     -7.156313    -0.841475    -0.192052
  H     -8.182803    -0.510334     0.048030
  H     -7.023421    -0.806606    -1.293260
  H     -7.041813    -1.890769     0.155459
  C      7.156455     0.840417    -0.193141
  H      8.182892     0.508095     0.045552
  H      7.022220     0.806033    -1.294179
  H      7.043465     1.889734     0.154846
57
DT(EPhen)2PdT SCF Done: -1609.59708893 A.U.
  Pd     0.000032    -0.172156     0.000368
  C     -4.019701    -2.929082     0.705760
  C     -2.769491    -3.520342     0.893315
  C     -4.091590    -1.551029     0.357243
  C     -1.603499    -2.746384     0.726565
  C     -2.859532    -0.843115     0.193840
  N     -1.640227    -1.445279     0.374838
  C     -5.316744    -0.828721     0.194313
  C     -5.351674     0.573964    -0.099588
  C     -4.090801     1.269952    -0.347342
  C     -2.864165     0.545436    -0.165166
  H     -4.925804    -3.541034     0.843797
  H     -2.681276    -4.575412     1.190252
  H     -0.609466    -3.179494     0.915454
  C     -3.972589     2.606990    -0.811565
  N     -1.630679     1.114716    -0.375203
  C     -1.559573     2.388119    -0.802955
  C     -2.708571     3.160118    -1.041115
  H     -4.855682     3.216366    -1.025693
  H     -0.553723     2.790973    -0.998332
  H     -2.606060     4.184731    -1.426664
  C      3.972626     2.606952     0.811403
  C      2.708622     3.159958     1.041406
  C      4.090801     1.269945     0.347111
  C      1.559623     2.387861     0.803661
  C      2.864174     0.545329     0.165269
  N      1.630696     1.114472     0.375796
  C      5.351645     0.574012     0.099036
  C      5.316707    -0.828707    -0.194770
  C      4.091564    -1.551079    -0.357444
  C      2.859514    -0.843200    -0.193823
  H      4.855721     3.216413     1.025258
  H      2.606164     4.184544     1.427040
  H      0.553802     2.790563     0.999493
  C      4.019661    -2.929133    -0.705936
  N      1.640191    -1.445377    -0.374666
  C      1.603449    -2.746489    -0.726397
  C      2.769425    -3.520424    -0.893291
  H      4.925754    -3.541064    -0.844134
  H      0.609402    -3.179589    -0.915241
  H      2.681203    -4.575494    -1.190227
  N      6.592235     1.131943     0.128577
  H      7.343079     0.446966    -0.012823
  O      6.531597    -1.399640    -0.347056
  H      6.479939    -2.350476    -0.566374
  O     -6.531635    -1.399719     0.346298
  H     -6.479999    -2.350490     0.565889
  N     -6.592272     1.131878    -0.129474
  H     -7.343160     0.446911     0.011708
  C     -7.011163     2.522286    -0.207067
  H     -8.075225     2.579152     0.087766
  H     -6.427941     3.160718     0.488168
  H     -6.927401     2.930077    -1.238392
  C      7.011161     2.522316     0.206332
  H      8.075177     2.579213    -0.088653
  H      6.427841     3.160879    -0.488703
  H      6.927564     2.929935     1.237739
57
DT(EPhen)2Pd SCF Done: -1542.89875284 A.U.
  Pd     0.000711     0.011492    -1.418958
  C     -2.200514     2.625100     1.959676
  C     -0.857762     2.882364     1.705481
  C     -2.885861     1.590762     1.244940
  C     -0.121719     2.117890     0.748983
  C     -2.160906     0.837944     0.269503
  C     -0.798179     1.135522     0.030750
  C     -4.264208     1.262127     1.404649
  C     -4.924566     0.203125     0.642771
  C     -4.147904    -0.573447    -0.319520
  C     -2.777119    -0.210808    -0.494577
  H     -2.713392     3.230008     2.725888
  H     -0.336984     3.676361     2.262185
  H      0.950410     2.306705     0.600848
  C     -4.621528    -1.660163    -1.116724
  C     -1.913573    -0.842440    -1.427120
  C     -2.428119    -1.891585    -2.204957
  C     -3.774576    -2.297707    -2.032854
  H     -5.648217    -2.028104    -1.032836
  H     -1.802498    -2.415412    -2.947017
  H     -4.170897    -3.132373    -2.631996
  C      4.628374     1.665296    -1.098140
  C      3.783843     2.314822    -2.008036
  C      4.150800     0.572398    -0.311844
  C      2.436061     1.915023    -2.184210
  C      2.778770     0.216203    -0.490560
  C      1.917558     0.860021    -1.416863
  C      4.924694    -0.215989     0.642993
  C      4.260478    -1.279667     1.394939
  C      2.881193    -1.602379     1.231481
  C      2.158914    -0.838081     0.262957
  H      5.656275     2.028893    -1.010289
  H      4.183117     3.154043    -2.598793
  H      1.812348     2.448375    -2.921078
  C      2.192480    -2.641269     1.936278
  C      0.795455    -1.129293     0.020596
  C      0.115943    -2.116553     0.729333
  C      0.849112    -2.892058     1.679081
  H      2.703191    -3.254817     2.697050
  H     -0.956553    -2.301213     0.578896
  H      0.325634    -3.689638     2.228074
  N      6.242015    -0.088769     0.913647
  H      6.581345    -0.749929     1.623237
  O      5.074224    -1.941412     2.235067
  H      4.618321    -2.664322     2.712519
  O     -5.080499     1.913485     2.250416
  H     -4.627157     2.633438     2.734728
  N     -6.241423     0.068604     0.912200
  H     -6.583177     0.721954     1.627832
  C     -7.242499    -0.811776     0.330624
  H     -8.226420    -0.549452     0.759323
  H     -7.295457    -0.687276    -0.771300
  H     -7.034079    -1.877161     0.566575
  C      7.246515     0.792721     0.339673
  H      8.229564     0.522136     0.765227
  H      7.298107     0.678379    -0.763417
  H      7.042936     1.856730     0.585811
57
DT(EPhen)2ZnT SCF Done: -3261.00698957 A.U.
  Zn     0.000037     0.147819    -0.000333
  C      3.785715     2.365994     1.990338
  C      2.512273     2.878527     2.290557
  C      3.905634     1.250333     1.119457
  C      1.379060     2.274666     1.725854
  C      2.701977     0.687612     0.586994
  N      1.465677     1.207011     0.898187
  C      5.153184     0.665377     0.727704
  C      5.243400    -0.439750    -0.181678
  C      4.008352    -1.042573    -0.680479
  C      2.757295    -0.446324    -0.291629
  H      4.670073     2.846636     2.439246
  H      2.394695     3.745393     2.955989
  H      0.365043     2.650945     1.932640
  C      3.929435    -2.195988    -1.500770
  N      1.546616    -0.948080    -0.722656
  C      1.513002    -2.036692    -1.515604
  C      2.682145    -2.693665    -1.918168
  H      4.830054    -2.730535    -1.815836
  H      0.515587    -2.388953    -1.823572
  H      2.619489    -3.590491    -2.550411
  C     -3.929013    -2.196586     1.500343
  C     -2.681634    -2.694306     1.917339
  C     -4.008153    -1.042877     0.680451
  C     -1.512589    -2.037113     1.514781
  C     -2.757196    -0.446554     0.291444
  N     -1.546417    -0.948319     0.722122
  C     -5.243342    -0.439951     0.182137
  C     -5.153382     0.665211    -0.727195
  C     -3.905937     1.250124    -1.119295
  C     -2.702127     0.687448    -0.587128
  H     -4.829551    -2.731331     1.815315
  H     -2.618784    -3.591342     2.549267
  H     -0.515101    -2.389375     1.822512
  C     -3.786195     2.365804    -1.990214
  N     -1.465937     1.206870    -0.898600
  C     -1.379488     2.274528    -1.726229
  C     -2.512869     2.878367    -2.290697
  H     -4.670670     2.846384    -2.438962
  H     -0.365527     2.650845    -1.933219
  H     -2.395458     3.745245    -2.956146
  N     -6.509549    -0.828957     0.494202
  H     -7.226337    -0.288154    -0.002355
  O     -6.344717     1.129931    -1.163994
  H     -6.252982     1.890228    -1.771218
  O      6.344367     1.129962     1.165003
  H      6.252472     1.890640     1.771731
  N      6.509699    -0.828788    -0.493291
  H      7.226332    -0.287927     0.003432
  C      7.006336    -1.803747    -1.450925
  H      8.102017    -1.680975    -1.529895
  H      6.808044    -2.848335    -1.126120
  H      6.571106    -1.644307    -2.459507
  C     -7.005866    -1.803514     1.452409
  H     -8.101424    -1.680204     1.532261
  H     -6.808370    -2.848272     1.127646
  H     -6.569721    -1.644107     2.460599
57
DT(EPhen)2Zn SCF Done: -3194.25163861 A.U.
  Zn    -0.000008     0.000006    -0.012683
  C     -3.622529     3.069462     1.013532
  C     -2.329308     3.549698     1.188031
  C     -3.834166     1.738584     0.532626
  C     -1.200349     2.746715     0.846879
  C     -2.693874     0.926591     0.243768
  C     -1.383474     1.448047     0.373386
  C     -5.118231     1.147034     0.343221
  C     -5.297068    -0.218096    -0.140114
  C     -4.118338    -1.034258    -0.422321
  C     -2.838078    -0.441092    -0.174992
  H     -4.467735     3.735547     1.255673
  H     -2.168853     4.569505     1.570082
  H     -0.194239     3.175725     0.965169
  C     -4.126455    -2.361062    -0.947208
  C     -1.635042    -1.168552    -0.367799
  C     -1.676970    -2.467576    -0.872780
  C     -2.932074    -3.046495    -1.186246
  H     -5.062240    -2.873986    -1.186836
  H     -0.759803    -3.049451    -1.046473
  H     -2.967877    -4.062785    -1.608303
  C      4.126480     2.361179    -0.946880
  C      2.932102     3.046623    -1.185898
  C      4.118357     1.034292    -0.422197
  C      1.676986     2.467650    -0.872586
  C      2.838087     0.441114    -0.174945
  C      1.635048     1.168580    -0.367726
  C      5.297076     0.218077    -0.140074
  C      5.118209    -1.147024     0.343341
  C      3.834136    -1.738562     0.532728
  C      2.693867    -0.926578     0.243778
  H      5.062261     2.874191    -1.186317
  H      2.967918     4.062974    -1.607806
  H      0.759825     3.049537    -1.046264
  C      3.622465    -3.069409     1.013704
  C      1.383463    -1.448029     0.373333
  C      1.200293    -2.746689     0.846834
  C      2.329231    -3.549646     1.188118
  H      4.467652    -3.735467     1.255990
  H      0.194176    -3.175710     0.965024
  H      2.168755    -4.569432     1.570217
  N      6.589017     0.593222    -0.270995
  H      7.255173    -0.154127    -0.038750
  O      6.269235    -1.790293     0.597105
  H      6.128542    -2.709998     0.902737
  O     -6.269272     1.790292     0.596933
  H     -6.128601     2.709958     0.902689
  N     -6.588988    -0.593368    -0.270861
  H     -7.255200     0.153964    -0.038727
  C     -7.179678    -1.868740    -0.644122
  H     -8.275720    -1.789478    -0.528926
  H     -6.961703    -2.125064    -1.703211
  H     -6.816878    -2.687669     0.011469
  C      7.179834     1.868417    -0.644662
  H      8.275912     1.788887    -0.530016
  H      6.961370     2.124697    -1.703660
  H      6.817597     2.687505     0.011049
57
(EPHEN)2ZnT SCF Done: -3260.97947189 A.U.
  Zn     0.000000     0.000000     0.000000
  C      3.674034    -3.172399    -0.683962
  C      2.373495    -3.696540    -0.637087
  C      3.852289    -1.765005    -0.643509
  C      1.285795    -2.823233    -0.492123
  C      2.683373    -0.942634    -0.526308
  N      1.424465    -1.478726    -0.389387
  C      5.129719    -1.121710    -0.729760
  C      5.266596     0.299141    -0.819315
  C      4.056617     1.109606    -0.929416
  C      2.788161     0.479857    -0.677424
  H      4.526571    -3.860275    -0.802368
  H      2.195323    -4.777916    -0.722143
  H      0.258174    -3.210761    -0.488384
  C      4.027207     2.461085    -1.350701
  N      1.600935     1.178087    -0.704790
  C      1.616123     2.456106    -1.138126
  C      2.796565     3.124023    -1.486776
  H      4.944720     2.990230    -1.629621
  H      0.640632     2.951276    -1.242650
  H      2.751111     4.155508    -1.863886
  C     -4.027207    -2.461085     1.350701
  C     -2.796565    -3.124023     1.486776
  C     -4.056617    -1.109606     0.929416
  C     -1.616123    -2.456106     1.138126
  C     -2.788161    -0.479857     0.677424
  N     -1.600935    -1.178087     0.704790
  C     -5.266596    -0.299141     0.819315
  C     -5.129719     1.121710     0.729760
  C     -3.852289     1.765005     0.643509
  C     -2.683373     0.942634     0.526308
  H     -4.944720    -2.990230     1.629621
  H     -2.751111    -4.155508     1.863886
  H     -0.640632    -2.951276     1.242650
  C     -3.674034     3.172399     0.683962
  N     -1.424465     1.478726     0.389387
  C     -1.285795     2.823233     0.492123
  C     -2.373495     3.696540     0.637087
  H     -4.526571     3.860275     0.802368
  H     -0.258174     3.210761     0.488384
  H     -2.195323     4.777916     0.722143
  N     -6.539124    -0.779037     0.816618
  H     -7.252193    -0.041078     0.825972
  O     -6.295941     1.803695     0.727507
  H     -6.173318     2.756922     0.548460
  O      6.295941    -1.803695    -0.727507
  H      6.173318    -2.756922    -0.548460
  N      6.539124     0.779037    -0.816618
  H      7.252193     0.041078    -0.825972
  C      7.029809     2.137136    -0.638277
  H      8.059051     2.085591    -0.235761
  H      7.073843     2.699708    -1.597063
  H      6.402695     2.697031     0.084236
  C     -7.029809    -2.137136     0.638277
  H     -8.059051    -2.085591     0.235761
  H     -6.402695    -2.697031    -0.084236
  H     -7.073843    -2.699708     1.597063
57
(EPHEN)2Zn SCF Done: -3194.24495299 A.U.
  Zn     0.000000     0.000000     0.000000
  C      3.628814    -3.195032    -0.671871
  C      2.343397    -3.723487    -0.638950
  C      3.817091    -1.779844    -0.601173
  C      1.209319    -2.874498    -0.476486
  C      2.667185    -0.939882    -0.459526
  C      1.370307    -1.497186    -0.336818
  C      5.087544    -1.135531    -0.700014
  C      5.222336     0.310640    -0.785240
  C      4.016864     1.128007    -0.890024
  C      2.768388     0.486429    -0.612158
  H      4.481168    -3.882813    -0.800697
  H      2.191968    -4.808649    -0.743937
  H      0.211140    -3.334725    -0.485876
  C      3.975661     2.478394    -1.342700
  C      1.541600     1.198925    -0.663859
  C      1.531782     2.505907    -1.146760
  C      2.752778     3.136034    -1.496819
  H      4.888093     3.007015    -1.640341
  H      0.593045     3.057841    -1.295743
  H      2.734726     4.160780    -1.898745
  C     -3.975661    -2.478394     1.342700
  C     -2.752778    -3.136034     1.496819
  C     -4.016864    -1.128007     0.890024
  C     -1.531782    -2.505907     1.146760
  C     -2.768388    -0.486429     0.612158
  C     -1.541600    -1.198925     0.663859
  C     -5.222336    -0.310640     0.785240
  C     -5.087544     1.135531     0.700014
  C     -3.817091     1.779844     0.601173
  C     -2.667185     0.939882     0.459526
  H     -4.888093    -3.007015     1.640341
  H     -2.734726    -4.160780     1.898745
  H     -0.593045    -3.057841     1.295743
  C     -3.628814     3.195032     0.671871
  C     -1.370307     1.497186     0.336818
  C     -1.209319     2.874498     0.476486
  C     -2.343397     3.723487     0.638950
  H     -4.481168     3.882813     0.800697
  H     -0.211140     3.334725     0.485876
  H     -2.191968     4.808649     0.743937
  N     -6.491603    -0.772056     0.760100
  H     -7.203396    -0.030461     0.755545
  O     -6.255428     1.797620     0.712040
  H     -6.143359     2.761745     0.580672
  O      6.255428    -1.797620    -0.712040
  H      6.143359    -2.761745    -0.580672
  N      6.491603     0.772056    -0.760100
  H      7.203396     0.030461    -0.755545
  C      6.989699     2.133356    -0.635968
  H      8.012653     2.093664    -0.217103
  H      7.045369     2.644614    -1.622218
  H      6.348027     2.726723     0.045265
  C     -6.989699    -2.133356     0.635968
  H     -8.012653    -2.093664     0.217103
  H     -6.348027    -2.726723    -0.045265
  H     -7.045369    -2.644614     1.622218
1
Fe2+Q SCF Done: -1262.76167859 A.U.
  Fe     0.000000     0.000000     0.000000
1
Fe2+T SCF Done: -1262.70464276 a.u.
  Fe     0.000000     0.000000     0.000000
1
Fe2+ SCF Done: -1262.61468592 A.U.
  Fe     0.000000     0.000000     0.000000
1
Co2+Q SCF Done: -1381.78274141 A.U.
  Co     0.000000     0.000000     0.000000
1
Co2+S SCF Done: -1381.51813336 A.U.
  Co     0.000000     0.000000     0.000000
1
Co2+ SCF Done: -1381.74095736 A.U.
  Co     0.000000     0.000000     0.000000
1
Cu2+Q SCF Done: -1639.04240275 A.U.
  Cu     0.000000     0.000000     0.000000
1
Cu2+ SCF Done: -1639.42821450 a.u.
  Cu     0.000000     0.000000     0.000000
1
Zn2+T SCF Done: -1777.98079870 a.u.
  Zn     0.000000     0.000000     0.000000
1
Zn2+ SCF Done: -1778.38392260 A.U.
  Zn     0.000000     0.000000     0.000000
16
(PY)CoQ SCF Done: -1744.69641445 A.U.
  Co    -2.849426    -0.137534    -0.000232
  C      1.804639     0.261263     0.000068
  C      0.964590     1.428646     0.000104
  C     -0.408611     1.270731     0.000294
  N     -0.996214     0.022306     0.000370
  C     -0.198891    -1.104530     0.000409
  C      1.183518    -1.033981     0.000238
  H      1.424069     2.429859     0.000032
  H     -1.076336     2.148487     0.000473
  H     -0.707743    -2.083140     0.000656
  H      1.769771    -1.964802     0.000254
  O      3.092166     0.485259    -0.000218
  C      4.104114    -0.564773    -0.000287
  H      3.997100    -1.183971     0.915602
  H      3.997216    -1.183663    -0.916406
  H      5.070428    -0.031709    -0.000159
16
(PY)CoS SCF Done: -1744.60504379 A.U.
  Co    -3.079899    -0.131101     0.000028
  C      1.905684     0.238176     0.000033
  C      1.084174     1.429433    -0.000015
  C     -0.306787     1.272997    -0.000045
  N     -0.879253     0.044207    -0.000054
  C     -0.110408    -1.092890    -0.000057
  C      1.278604    -1.055203    -0.000018
  H      1.560955     2.423921    -0.000006
  H     -0.977401     2.150005    -0.000066
  H     -0.650284    -2.055644    -0.000100
  H      1.856173    -1.992321    -0.000044
  O      3.197153     0.461490     0.000026
  C      4.232578    -0.559803     0.000036
  H      4.127386    -1.189561     0.912834
  H      4.127868    -1.188971    -0.913237
  H      5.187041    -0.005346     0.000423
16
(PY)Co SCF Done: -1744.67933460 A.U.
  Co    -2.855152    -0.136406    -0.000544
  C      1.805318     0.256407     0.000078
  C      0.969017     1.427169     0.000269
  C     -0.407540     1.268551     0.000715
  N     -0.996129     0.024332     0.000893
  C     -0.199536    -1.102846     0.000975
  C      1.184677    -1.038162     0.000544
  H      1.431370     2.427231     0.000047
  H     -1.074059     2.146762     0.001000
  H     -0.711495    -2.079384     0.001466
  H      1.769481    -1.970015     0.000581
  O      3.095440     0.481937    -0.000505
  C      4.113168    -0.558486    -0.000652
  H      4.008008    -1.181779     0.913859
  H      4.007969    -1.181366    -0.915457
  H      5.076588    -0.020114    -0.000602
16
(PY)CuQ SCF Done: -2002.29691988 A.U.
  Cu    -2.971478    -0.123128    -0.000337
  C      1.950897     0.234082    -0.000012
  C      1.135826     1.433493     0.000162
  C     -0.261569     1.281179     0.000512
  N     -0.796567     0.048738     0.000676
  C     -0.064954    -1.101106     0.000686
  C      1.326813    -1.062730     0.000320
  H      1.614223     2.428252    -0.000013
  H     -0.944733     2.151810     0.000636
  H     -0.622105    -2.056634     0.001023
  H      1.903098    -2.001473     0.000295
  O      3.242595     0.458316    -0.000348
  C      4.287765    -0.551785    -0.000432
  H      4.185733    -1.185138     0.911836
  H      4.186073    -1.184427    -0.913256
  H      5.237113     0.011840    -0.000112
16
(PY)CuS SCF Done: -2002.16814167 A.U.
  Cu    -2.966059    -0.142603    -0.071288
  C      1.993324     0.251102    -0.055994
  C      1.172596     1.426587     0.016768
  C     -0.301539     1.272628     0.017049
  N     -0.840867     0.072666     0.208958
  C     -0.052125    -1.038374     0.398391
  C      1.291473    -1.025850    -0.262029
  H      1.625141     2.431007     0.100999
  H     -0.959845     2.159401    -0.054756
  H     -0.404500    -1.853353     1.060829
  H      1.466815    -1.637799    -1.173849
  O      3.280059     0.430931     0.023191
  C      4.278121    -0.622492    -0.022347
  H      3.824975    -1.622503    -0.162693
  H      4.977259    -0.332861    -0.839504
  H      4.840352    -0.546117     0.937057
16
(PY)Cu SCF Done: -2002.42315472 A.U.
  Cu    -2.819947    -0.127046    -0.000509
  C      1.884611     0.247749     0.000024
  C      1.054929     1.427445     0.000271
  C     -0.329558     1.270591     0.000770
  N     -0.916079     0.034525     0.000871
  C     -0.125993    -1.097146     0.001031
  C      1.260580    -1.045075     0.000492
  H      1.523474     2.425189    -0.000029
  H     -0.991671     2.150904     0.001032
  H     -0.645646    -2.068339     0.001650
  H      1.840881    -1.980080     0.000446
  O      3.175816     0.473334    -0.000505
  C      4.204592    -0.553969    -0.000640
  H      4.100232    -1.181802     0.912630
  H      4.099832    -1.181892    -0.913815
  H      5.162435    -0.005569    -0.000903
16
(PY)FeQ SCF Done: -1625.63347606 A.U.
  Fe    -2.912960    -0.142008    -0.000738
  C      1.785682     0.261881    -0.000061
  C      0.944137     1.426644     0.000285
  C     -0.429145     1.270343     0.000964
  N     -1.019414     0.021987     0.001280
  C     -0.217317    -1.104263     0.001254
  C      1.164341    -1.031412     0.000637
  H      1.402235     2.428397     0.000117
  H     -1.095054     2.148778     0.001535
  H     -0.721023    -2.085724     0.001968
  H      1.749891    -1.962440     0.000806
  O      3.073418     0.486855    -0.000699
  C      4.078884    -0.568279    -0.000770
  H      3.970839    -1.186854     0.915105
  H      3.970594    -1.186819    -0.916648
  H      5.048547    -0.041367    -0.000914
16
(PY)FeS SCF Done: -1625.55795767 A.U.
  Fe    -3.115372    -0.148244    -0.000091
  C      1.870713     0.240760     0.000013
  C      1.063307     1.436611     0.000030
  C     -0.329320     1.297474     0.000120
  N     -0.916374     0.074278     0.000166
  C     -0.158579    -1.069095     0.000168
  C      1.230662    -1.042870     0.000083
  H      1.548637     2.426623    -0.000028
  H     -0.986774     2.184585     0.000155
  H     -0.703060    -2.030139     0.000247
  H      1.797075    -1.986430     0.000073
  O      3.167612     0.450270    -0.000090
  C      4.179926    -0.590766    -0.000107
  H      4.065342    -1.218729     0.912651
  H      4.065409    -1.218588    -0.912976
  H      5.146521    -0.057766    -0.000048
16
(PY)FeT SCF Done: -1625.60330634 A.U.
  Fe    -2.913947    -0.140496    -0.000465
  C      1.784341     0.257062    -0.000006
  C      0.946195     1.425711     0.000215
  C     -0.429757     1.265952     0.000623
  N     -1.025093     0.022698     0.000726
  C     -0.221444    -1.101442     0.000815
  C      1.162696    -1.036506     0.000425
  H      1.406944     2.426415     0.000075
  H     -1.092959     2.146575     0.000957
  H     -0.728766    -2.080306     0.001311
  H      1.747076    -1.968553     0.000501
  O      3.074475     0.482603    -0.000452
  C      4.089496    -0.560764    -0.000500
  H      3.983334    -1.183185     0.914192
  H      3.983378    -1.182905    -0.915402
  H      5.054306    -0.024934    -0.000436
16
(PY)Fe SCF Done: -1625.53659072 a.u.
  Fe    -2.835152    -0.146137     0.069339
  C      1.747282     0.262321    -0.002473
  C      0.906847     1.433485    -0.022151
  C     -0.462219     1.277336    -0.092192
  N     -1.042902     0.024183    -0.112288
  C     -0.249945    -1.107393    -0.123957
  C      1.128780    -1.036129    -0.055526
  H      1.367409     2.433805     0.009250
  H     -1.134846     2.153034    -0.136512
  H     -0.761756    -2.085076    -0.189457
  H      1.717160    -1.965609    -0.048896
  O      3.030042     0.485998     0.055846
  C      4.045384    -0.563627     0.073764
  H      3.901598    -1.202880     0.970427
  H      3.979035    -1.159308    -0.860905
  H      5.008544    -0.027626     0.127730
16
(PY)NiQ SCF Done: -1870.14787813 A.U.
  Ni    -3.004920    -0.127144    -0.000557
  C      1.920471     0.236772    -0.000011
  C      1.100098     1.430679     0.000233
  C     -0.292815     1.273649     0.000825
  N     -0.854390     0.044391     0.001076
  C     -0.094108    -1.095416     0.001092
  C      1.295216    -1.058041     0.000486
  H      1.578103     2.424855    -0.000051
  H     -0.969268     2.146841     0.001122
  H     -0.640691    -2.054890     0.001716
  H      1.873699    -1.994777     0.000455
  O      3.211822     0.461579    -0.000563
  C      4.251440    -0.554052    -0.000682
  H      4.148184    -1.185862     0.911574
  H      4.148322    -1.185279    -0.913384
  H      5.203736     0.004249    -0.000512
16
(PY)NiT SCF Done: -1870.23814366 A.U.
  Ni    -2.807482    -0.143251     0.000128
  C      1.832944     0.256060     0.000013
  C      1.009107     1.434383    -0.000061
  C     -0.373094     1.291464    -0.000169
  N     -0.961989     0.055581    -0.000218
  C     -0.184720    -1.081849    -0.000238
  C      1.200966    -1.029331    -0.000132
  H      1.480030     2.430552    -0.000031
  H     -1.033405     2.174273    -0.000243
  H     -0.705389    -2.054692    -0.000411
  H      1.774664    -1.967901    -0.000217
  O      3.127034     0.472271     0.000104
  C      4.128493    -0.582407     0.000172
  H      4.014161    -1.204817     0.914522
  H      4.014685    -1.204338    -0.914578
  H      5.100247    -0.059191     0.000562
16
(PY)Ni SCF Done: -1870.20616234 a.u.
  Ni    -2.769920    -0.133942     0.036160
  C      1.809739     0.252828     0.018311
  C      0.976422     1.428198    -0.026769
  C     -0.400739     1.275092    -0.079354
  N     -0.972175     0.028621    -0.017699
  C     -0.193743    -1.104534    -0.096994
  C      1.189357    -1.042395    -0.025633
  H      1.438975     2.428026     0.006858
  H     -1.072638     2.150533    -0.087662
  H     -0.714998    -2.075013    -0.167221
  H      1.770865    -1.976490    -0.017227
  O      3.097860     0.479348     0.039582
  C      4.122889    -0.552225     0.038621
  H      3.906227    -1.314177     0.817456
  H      4.160325    -1.020510    -0.970764
  H      5.067788    -0.018925     0.244217
16
(PY)Pd SCF Done: -489.834797451 A.U.
  Pd    -2.378294    -0.083958    -0.023829
  C      2.358787     0.244751     0.027671
  C      1.540035     1.429093    -0.005217
  C      0.154854     1.293935     0.013258
  N     -0.410341     0.058176     0.140191
  C      0.333441    -1.086546     0.033372
  C      1.723148    -1.040907     0.043569
  H      2.010386     2.426055     0.012820
  H     -0.501853     2.182126     0.053909
  H     -0.201123    -2.053991     0.020082
  H      2.287064    -1.985710     0.063976
  O      3.651171     0.459989    -0.017419
  C      4.670507    -0.571084    -0.055724
  H      4.436090    -1.390576     0.656175
  H      4.736492    -0.964226    -1.097115
  H      5.612850    -0.054207     0.202716
15
M1py SCF Done: -362.556136615 A.U.
  C     -0.457161    -0.277203    -0.000219
  C      0.522083    -1.296785    -0.000030
  C      1.872948    -0.928699     0.000143
  N      2.314780     0.346438     0.000146
  C      1.373090     1.302789    -0.000096
  C     -0.015094     1.064090    -0.000170
  H      0.205776    -2.350566    -0.000004
  H      2.649338    -1.715942     0.000327
  H      1.735211     2.348095     0.000089
  H     -0.713469     1.912552    -0.000210
  O     -1.754252    -0.676239    -0.000277
  C     -2.773500     0.317613     0.000305
  H     -2.721401     0.963140     0.906509
  H     -2.722353     0.963249    -0.905879
  H     -3.736745    -0.226507     0.000757
16
(PY)ZnT SCF Done: -2141.23932404 A.U.
  Zn    -3.000156    -0.118880    -0.000238
  C      2.024833     0.233996    -0.000092
  C      1.205974     1.429427     0.000099
  C     -0.190496     1.274635     0.000407
  N     -0.763929     0.051803     0.000501
  C      0.005358    -1.086886     0.000506
  C      1.394411    -1.056000     0.000188
  H      1.686378     2.422380     0.000018
  H     -0.855637     2.154761     0.000656
  H     -0.536855    -2.047181     0.000913
  H      1.969005    -1.994910     0.000217
  O      3.316881     0.457591    -0.000290
  C      4.352391    -0.561543    -0.000261
  H      4.245956    -1.193542     0.911481
  H      4.246460    -1.192850    -0.912564
  H      5.307008    -0.007359     0.000140
16
(PY)Zn SCF Done: -2141.26110102 A.U.
  Zn    -2.773166    -0.130900    -0.103060
  C      1.913394     0.263867     0.009239
  C      1.078816     1.431239     0.029167
  C     -0.293988     1.289512     0.122612
  N     -0.868187     0.042980     0.257349
  C     -0.093707    -1.094719     0.184618
  C      1.287571    -1.023003     0.100485
  H      1.538626     2.432782     0.016994
  H     -0.953956     2.170535     0.169968
  H     -0.603619    -2.068421     0.264463
  H      1.868386    -1.956828     0.141964
  O      3.200241     0.479991    -0.079219
  C      4.191343    -0.585826    -0.144859
  H      4.133224    -1.206266     0.775817
  H      4.021460    -1.201603    -1.052631
  H      5.165665    -0.070403    -0.200017
31
(PY)2CoQ SCF Done: -2107.42969745 A.U.
  Co    -0.000002    -0.000657    -0.000615
  C     -4.709677     0.271894     0.000323
  C     -3.900692     1.451964     0.000126
  C     -2.525288     1.327727    -0.000133
  N     -1.891090     0.104956    -0.000201
  C     -2.665882    -1.028390    -0.000066
  C     -4.051796    -0.997364     0.000169
  H     -4.385245     2.439537     0.000204
  H     -1.881537     2.222498    -0.000333
  H     -2.132781    -1.993504    -0.000076
  H     -4.610288    -1.943462     0.000216
  C      4.709784    -0.271312     0.000295
  C      4.051212     0.997587    -0.000025
  C      2.665282     1.027833    -0.000412
  N      1.891106    -0.105951    -0.000568
  C      2.525969    -1.328359    -0.000384
  C      3.901444    -1.451823     0.000041
  H      4.609178     1.943996    -0.000011
  H      2.131677     1.992674    -0.000571
  H      1.882686    -2.223461    -0.000679
  H      4.386541    -2.439129     0.000190
  O      6.011200    -0.455588     0.000731
  C      6.945846     0.655963     0.000849
  H      6.810348     1.268870    -0.914119
  H      6.809698     1.269249     0.915465
  H      7.947796     0.193309     0.001301
  O     -6.010992     0.456880     0.000534
  C     -6.946254    -0.654155     0.000615
  H     -6.810961    -1.267223    -0.914275
  H     -6.810582    -1.267429     0.915309
  H     -7.947946    -0.190944     0.000876
31
(PY)2CoS SCF Done: -2107.29576443 A.U.
  Co    -0.000009    -0.000337    -0.009412
  C     -4.697490     0.216108    -0.092899
  C     -3.894313     1.239897    -0.734401
  C     -2.521343     1.155028    -0.680055
  N     -1.865571     0.124201    -0.012495
  C     -2.647045    -0.855864     0.634405
  C     -4.027606    -0.845449     0.598175
  H     -4.394790     2.065714    -1.262030
  H     -1.887925     1.908636    -1.174947
  H     -2.098842    -1.641452     1.176868
  H     -4.580693    -1.645729     1.110557
  C      4.697528    -0.215783    -0.092824
  C      4.027372     0.845638     0.598203
  C      2.646826     0.855691     0.634491
  N      1.865546    -0.124677    -0.012398
  C      2.521606    -1.155421    -0.679864
  C      3.894593    -1.239886    -0.734231
  H      4.580280     1.646070     1.110544
  H      2.098397     1.641112     1.176960
  H      1.888376    -1.909273    -1.174617
  H      4.395297    -2.065587    -1.261829
  O      6.012733    -0.370708    -0.210001
  C      6.952034     0.563641     0.364896
  H      6.792765     1.577294    -0.061726
  H      6.837156     0.587079     1.470002
  H      7.952334     0.185274     0.092365
  O     -6.012623     0.371225    -0.210171
  C     -6.952163    -0.562672     0.365123
  H     -6.793628    -1.576350    -0.061716
  H     -6.836793    -0.586278     1.470164
  H     -7.952380    -0.183762     0.093044
31
(PY)2Co SCF Done: -2107.41020746 A.U.
  Co    -0.000002    -0.000525    -0.000478
  C     -4.706489     0.270190     0.000209
  C     -3.899196     1.451522     0.000171
  C     -2.522403     1.326841    -0.000056
  N     -1.887568     0.106058    -0.000197
  C     -2.662076    -1.027266    -0.000179
  C     -4.048919    -0.998850    -0.000013
  H     -4.384899     2.438592     0.000343
  H     -1.878337     2.220943    -0.000191
  H     -2.126904    -1.990829    -0.000224
  H     -4.606920    -1.945319    -0.000085
  C      4.706576    -0.269720     0.000222
  C      4.048443     0.999027    -0.000051
  C      2.661587     1.026807    -0.000253
  N      1.887581    -0.106878    -0.000280
  C      2.522957    -1.327361    -0.000125
  C      3.899809    -1.451411     0.000148
  H      4.606012     1.945750    -0.000146
  H      2.126007     1.990146    -0.000309
  H      1.879270    -2.221732    -0.000293
  H      4.385957    -2.438263     0.000328
  O      6.009501    -0.454656     0.000515
  C      6.946847     0.653592     0.000499
  H      6.811486     1.267429    -0.914168
  H      6.810945     1.267959     0.914726
  H      7.947649     0.188508     0.000926
  O     -6.009331     0.455703     0.000440
  C     -6.947179    -0.652123     0.000473
  H     -6.812109    -1.266040    -0.914183
  H     -6.811542    -1.266530     0.914712
  H     -7.947769    -0.186583     0.000903
31
(PY)2CuQ SCF Done: -2365.01812368 A.U.
  Cu     0.000005    -0.000052     0.236600
  C     -4.687868     0.244943    -0.103563
  C     -3.874385     1.454647    -0.074017
  C     -2.498177     1.336810     0.024426
  N     -1.864887     0.113436     0.087397
  C     -2.654855    -1.056701     0.077227
  C     -4.031460    -1.027100    -0.022642
  H     -4.365487     2.437691    -0.135225
  H     -1.857517     2.231452     0.039654
  H     -2.109629    -2.008379     0.147806
  H     -4.590841    -1.973663    -0.033821
  C      4.687884    -0.244896    -0.103642
  C      4.031415     1.027135    -0.023112
  C      2.654785     1.056718     0.076411
  N      1.864855    -0.113469     0.086798
  C      2.498175    -1.336821     0.023880
  C      3.874409    -1.454637    -0.074282
  H      4.590762     1.973717    -0.034460
  H      2.109500     2.008396     0.146504
  H      1.857535    -2.231481     0.038982
  H      4.365547    -2.437672    -0.135360
  O      5.998478    -0.457027    -0.187937
  C      6.959083     0.620460    -0.214614
  H      6.767025     1.277633    -1.090501
  H      6.893051     1.208253     0.726822
  H      7.947392     0.137034    -0.300464
  O     -5.998436     0.457084    -0.188171
  C     -6.959043    -0.620392    -0.215314
  H     -6.766081    -1.278147    -1.090552
  H     -6.894049    -1.207564     0.726593
  H     -7.947247    -0.136982    -0.302453
31
(PY)2CuS SCF Done: -2364.89999729 A.U.
  Cu     0.098467    -0.061735     0.267615
  C     -4.581943     0.313111    -0.188476
  C     -3.767326     1.473941     0.002931
  C     -2.392846     1.320010     0.110444
  N     -1.784169     0.094392     0.046446
  C     -2.560953    -1.016863    -0.151796
  C     -3.944474    -0.962658    -0.268533
  H     -4.240789     2.465257     0.063720
  H     -1.740203     2.193386     0.262895
  H     -2.035194    -1.982437    -0.212332
  H     -4.510798    -1.892088    -0.419966
  C      4.494367    -0.222839    -0.218025
  C      3.859680     1.014487     0.247673
  C      2.718146     0.817723     1.164862
  N      1.861327    -0.254475     0.753313
  C      2.496203    -1.506814     0.589971
  C      3.810349    -1.462142    -0.067414
  H      4.001016     1.966327    -0.296792
  H      2.797086     0.997206     2.257153
  H      2.192878    -2.349657     1.237780
  H      4.284360    -2.382506    -0.446016
  O      5.659493    -0.273912    -0.858000
  C      6.493318     0.895592    -1.029646
  H      6.025481     1.575096    -1.776333
  H      6.631911     1.420293    -0.062251
  H      7.455613     0.519841    -1.419384
  O     -5.879636     0.528178    -0.285805
  C     -6.834307    -0.543799    -0.489035
  H     -6.628339    -1.058281    -1.451453
  H     -6.786524    -1.260966     0.357575
  H     -7.822288    -0.053207    -0.521040
31
(PY)2Cu SCF Done: -2365.15541386 A.U.
  Cu    -0.000001     0.000104    -0.000139
  C     -4.697389     0.266473     0.000028
  C     -3.894170     1.450854    -0.000262
  C     -2.513533     1.326894    -0.000360
  N     -1.883296     0.109168    -0.000168
  C     -2.651734    -1.026246     0.000048
  C     -4.040478    -1.002148     0.000159
  H     -4.382115     2.436941    -0.000401
  H     -1.870674     2.220104    -0.000590
  H     -2.113634    -1.986540     0.000130
  H     -4.597046    -1.949580     0.000323
  C      4.697369    -0.266576     0.000039
  C      4.040598     1.002112     0.000160
  C      2.651851     1.026358     0.000039
  N      1.883295    -0.108957    -0.000195
  C      2.513404    -1.326768    -0.000384
  C      3.894021    -1.450874    -0.000265
  H      4.597264     1.949487     0.000327
  H      2.113858     1.986713     0.000115
  H      1.870444    -2.219905    -0.000645
  H      4.381870    -2.437009    -0.000415
  O      6.002345    -0.453024     0.000155
  C      6.946123     0.648096     0.000539
  H      6.811398     1.264261    -0.913315
  H      6.810712     1.264293     0.914263
  H      7.944172     0.177243     0.000907
  O     -6.002387     0.452777     0.000107
  C     -6.946046    -0.648444     0.000560
  H     -6.811345    -1.264567    -0.913327
  H     -6.810481    -1.264655     0.914251
  H     -7.944145    -0.177698     0.001031
31
(PY)2FeQ SCF Done: -1988.36409369 A.U.
  Fe    -0.000021    -0.028740     0.000876
  C     -4.749629    -0.106895    -0.199701
  C     -3.955825    -0.895198    -1.091145
  C     -2.579705    -0.842072    -1.000631
  N     -1.928556    -0.051265    -0.076271
  C     -2.688262     0.707064     0.781782
  C     -4.073800     0.711737     0.757752
  H     -4.452978    -1.533244    -1.836697
  H     -1.949627    -1.441814    -1.678001
  H     -2.144095     1.329878     1.511165
  H     -4.619182     1.342481     1.473088
  C      4.749914    -0.133024     0.180663
  C      4.072288     0.810554    -0.652470
  C      2.686705     0.809194    -0.673982
  N      1.928600    -0.060844     0.072218
  C      2.581475    -0.972057     0.876720
  C      3.957774    -1.037176     0.956058
  H      4.616335     1.534574    -1.274398
  H      2.141180     1.527172    -1.308751
  H      1.952655    -1.659873     1.465789
  H      4.456326    -1.772341     1.604973
  O      6.053055    -0.247174     0.300609
  C      6.968625     0.609577    -0.432707
  H      6.834182     0.467060    -1.524709
  H      6.812926     1.669952    -0.145968
  H      7.978245     0.281553    -0.130950
  O     -6.052506    -0.202701    -0.337291
  C     -6.969660     0.544527     0.505633
  H     -6.837600     0.252121     1.567662
  H     -6.813314     1.634345     0.368828
  H     -7.978623     0.261763     0.159183
31
(PY)2FeS SCF Done: -1988.26252230 A.U.
  Fe    -0.000028     2.122860    -0.000310
  C     -3.962931    -0.630752     0.114246
  C     -3.811258     0.526190     0.945178
  C     -2.606358     1.206690     0.934434
  N     -1.542418     0.798129     0.170125
  C     -1.670382    -0.321249    -0.607210
  C     -2.847913    -1.053981    -0.677300
  H     -4.655300     0.864364     1.565117
  H     -2.462617     2.120336     1.537764
  H     -0.787545    -0.610010    -1.199982
  H     -2.900580    -1.932701    -1.335292
  C      3.963017    -0.630764    -0.113904
  C      2.847295    -1.054940     0.676158
  C      1.669895    -0.322008     0.606068
  N      1.542678     0.798411    -0.169903
  C      2.607310     1.207900    -0.932748
  C      3.812161     0.527313    -0.943399
  H      2.899331    -1.934531     1.333037
  H      0.786547    -0.611437     1.197742
  H      2.464193     2.122378    -1.534969
  H      4.656750     0.866261    -1.562165
  O      5.141158    -1.214888    -0.146295
  C      5.457641    -2.381473     0.657591
  H      5.349871    -2.140326     1.735736
  H      4.800131    -3.229043     0.372377
  H      6.509422    -2.619668     0.423120
  O     -5.141109    -1.214784     0.146827
  C     -5.458387    -2.380237    -0.658395
  H     -5.351485    -2.137614    -1.736294
  H     -4.800733    -3.228266    -0.374886
  H     -6.509999    -2.618635    -0.423373
31
(PY)2FeT SCF Done: -1988.32790744 A.U.
  Fe    -0.000002    -0.000481    -0.000042
  C     -4.745078     0.269765     0.000009
  C     -3.937276     1.450149    -0.000003
  C     -2.560384     1.325424    -0.000059
  N     -1.919621     0.106175    -0.000105
  C     -2.698902    -1.025426    -0.000153
  C     -4.085989    -0.997931    -0.000110
  H     -4.422349     2.437535     0.000050
  H     -1.920617     2.222734    -0.000101
  H     -2.167589    -1.991205    -0.000210
  H     -4.642815    -1.945113    -0.000196
  C      4.745157    -0.269343    -0.000009
  C      4.085555     0.998087    -0.000021
  C      2.698457     1.025001     0.000051
  N      1.919633    -0.106930     0.000091
  C      2.560889    -1.325904     0.000090
  C      3.937834    -1.450054     0.000031
  H      4.641990     1.945499    -0.000108
  H      2.166771     1.990579     0.000131
  H      1.921465    -2.223455     0.000124
  H      4.423310    -2.437242     0.000034
  O      6.048469    -0.453835     0.000004
  C      6.983995     0.655601     0.000034
  H      6.847950     1.269549    -0.914454
  H      6.847592     1.269860     0.914257
  H      7.985597     0.192219     0.000303
  O     -6.048316     0.454782     0.000079
  C     -6.984294    -0.654273     0.000165
  H     -6.848588    -1.268247    -0.914357
  H     -6.848055    -1.268618     0.914355
  H     -7.985707    -0.190482     0.000544
31
(PY)2NiQ SCF Done: -2232.84334839 A.U.
  Ni     0.000031    -0.000460    -0.513434
  C     -4.617435     0.251787     0.187526
  C     -3.821525     1.452792     0.028806
  C     -2.460741     1.339513    -0.165620
  N     -1.821443     0.108804    -0.215619
  C     -2.588132    -1.055141    -0.034840
  C     -3.956006    -1.019546     0.154494
  H     -4.315171     2.435824     0.059172
  H     -1.832577     2.233979    -0.305382
  H     -2.042896    -2.011158    -0.062841
  H     -4.503967    -1.964650     0.278074
  C      4.617491    -0.251291     0.187742
  C      3.955604     1.019792     0.154918
  C      2.587677     1.054947    -0.033908
  N      1.821276    -0.109475    -0.214571
  C      2.460995    -1.339963    -0.164432
  C      3.821884    -1.452715     0.029577
  H      4.503275     1.965081     0.278404
  H      2.041992     2.010710    -0.061521
  H      1.833077    -2.234682    -0.303694
  H      4.315891    -2.435563     0.060059
  O      5.922625    -0.454609     0.353231
  C      6.856487     0.632257     0.525215
  H      6.834574     1.298527    -0.364312
  H      6.606282     1.207696     1.442811
  H      7.848464     0.159431     0.627428
  O     -5.922364     0.455437     0.353608
  C     -6.856496    -0.631147     0.526325
  H     -6.835524    -1.297365    -0.363257
  H     -6.605815    -1.206660     1.443729
  H     -7.848216    -0.157941     0.629276
31
(PY)2NiT SCF Done: -2232.97743096 A.U.
  Ni    -0.000001    -0.000498    -0.000714
  C     -4.676398     0.271240     0.000270
  C     -3.868629     1.452658     0.000188
  C     -2.492630     1.327962    -0.000086
  N     -1.863245     0.105262    -0.000318
  C     -2.633707    -1.029197    -0.000231
  C     -4.019929    -0.998962     0.000053
  H     -4.353877     2.439906     0.000337
  H     -1.847297     2.221493    -0.000117
  H     -2.098636    -1.993138    -0.000416
  H     -4.578825    -1.944838     0.000097
  C      4.676478    -0.270788     0.000256
  C      4.019481     0.999141     0.000059
  C      2.633246     1.028780    -0.000201
  N      1.863257    -0.106011    -0.000282
  C      2.493149    -1.328439    -0.000063
  C      3.869203    -1.452543     0.000190
  H      4.577976     1.945253     0.000094
  H      2.097792     1.992513    -0.000348
  H      1.848168    -2.222219    -0.000088
  H      4.354870    -2.439585     0.000329
  O      5.978234    -0.455965     0.000561
  C      6.916288     0.652555     0.000686
  H      6.781452     1.266077    -0.914121
  H      6.781015     1.266258     0.915306
  H      7.916752     0.186746     0.000969
  O     -5.978076     0.456957     0.000559
  C     -6.916593    -0.651172     0.000705
  H     -6.782021    -1.264764    -0.914093
  H     -6.781568    -1.264918     0.915333
  H     -7.916862    -0.184945     0.000989
31
(PY)2Pd SCF Done: -852.560959319 a.u.
  Pd    -0.000004     0.000116    -0.000226
  C      4.821453     0.265301     0.013097
  C      4.021035     1.449943    -0.020530
  C      2.640246     1.330720    -0.063561
  N      2.018240     0.112782    -0.032564
  C      2.773824    -1.024458    -0.077971
  C      4.163099    -1.000914    -0.024445
  H      4.507583     2.436368    -0.001081
  H      1.998142     2.227085    -0.077084
  H      2.233880    -1.984931    -0.128263
  H      4.715586    -1.950491    -0.017642
  C     -4.821426    -0.265453    -0.012956
  C     -4.163259     1.000830     0.025462
  C     -2.773976     1.024562     0.078765
  N     -2.018231    -0.112510     0.032336
  C     -2.640042    -1.330582     0.062432
  C     -4.020818    -1.449999     0.019583
  H     -4.715889     1.950330     0.019464
  H     -2.234171     1.985082     0.129670
  H     -1.997801    -2.226861     0.075057
  H     -4.507218    -2.436482    -0.000562
  O     -6.126861    -0.449315    -0.040433
  C     -7.062446     0.657720    -0.031539
  H     -6.961217     1.235005     0.911343
  H     -6.891286     1.310664    -0.913375
  H     -8.062983     0.195376    -0.087489
  O      6.126909     0.448986     0.040660
  C      7.062328    -0.658198     0.032724
  H      6.891003    -1.310392     0.915084
  H      6.961077    -1.236237    -0.909692
  H      8.062930    -0.195958     0.088374
31
(PY)2ZnT SCF Done: -2503.92273603 A.U.
  Zn     0.026779     1.797070     0.158002
  C     -4.319795    -0.517675    -0.142961
  C     -3.996934     0.591697    -0.988471
  C     -2.712105     1.129099    -0.922041
  N     -1.756622     0.627400    -0.097248
  C     -2.055399    -0.439226     0.695947
  C     -3.310879    -1.043209     0.719424
  H     -4.765211     1.006715    -1.658466
  H     -2.430404     2.000273    -1.536638
  H     -1.245035    -0.807631     1.346377
  H     -3.497481    -1.893557     1.390217
  C      4.163933    -0.870319    -0.194307
  C      4.121046     0.345101     0.551934
  C      2.896667     1.001271     0.659819
  N      1.750505     0.530531     0.094509
  C      1.783648    -0.628413    -0.611399
  C      2.955645    -1.362560    -0.785071
  H      5.013753     0.774324     1.028223
  H      2.813035     1.951558     1.213325
  H      0.833161    -0.964033    -1.057070
  H      2.976986    -2.299038    -1.362537
  O      5.243764    -1.607447    -0.400839
  C      6.543253    -1.251536     0.128048
  H      6.864274    -0.270298    -0.283426
  H      6.504987    -1.211328     1.237917
  H      7.226167    -2.051358    -0.206120
  O     -5.561384    -0.966710    -0.237974
  C     -6.058127    -2.065315     0.561195
  H     -5.482933    -2.989333     0.336552
  H     -5.982015    -1.814862     1.641237
  H     -7.114627    -2.189276     0.267312
31
(PY)2Zn SCF Done: -2504.02212929 A.U.
  Zn    -0.000035     0.060862     0.004575
  C     -4.700295     0.087637     0.201618
  C     -3.914190     0.855304     1.115904
  C     -2.537941     0.823303     1.030417
  N     -1.883175     0.065622     0.079805
  C     -2.627965    -0.676470    -0.804889
  C     -4.012880    -0.692630    -0.778168
  H     -4.416838     1.465640     1.880782
  H     -1.915866     1.408150     1.726140
  H     -2.077727    -1.270592    -1.551842
  H     -4.549172    -1.307454    -1.513913
  C      4.700347     0.123248    -0.180845
  C      4.012636    -0.828277     0.633343
  C      2.627680    -0.817962     0.661553
  N      1.883159     0.077482    -0.067665
  C      2.538204     1.001066    -0.857966
  C      3.914483     1.049082    -0.934872
  H      4.548660    -1.570612     1.240426
  H      2.077193    -1.542506     1.282579
  H      1.916343     1.706676    -1.431101
  H      4.417423     1.793021    -1.570335
  O      6.003729     0.225670    -0.300510
  C      6.905724    -0.658110     0.417088
  H      6.773326    -0.535324     1.511690
  H      6.737823    -1.710592     0.109087
  H      7.920602    -0.338638     0.123679
  O     -6.003604     0.164252     0.339902
  C     -6.905753    -0.570436    -0.529525
  H     -6.775250    -0.244464    -1.581890
  H     -6.736139    -1.661754    -0.424517
  H     -7.920534    -0.313053    -0.180088
46
(PY)3CoQ SCF Done: -2470.10268855 A.U.
  Co     0.000364     0.001138    -0.010707
  C     -4.004836     2.581075     0.153769
  C     -3.022220     2.828224    -0.848360
  C     -1.871087     2.048375    -0.863906
  N     -1.633840     1.054335     0.039841
  C     -2.576930     0.814758     1.005608
  C     -3.752293     1.539533     1.094868
  H     -3.147061     3.614010    -1.605419
  H     -1.089888     2.220900    -1.622348
  H     -2.359969     0.000114     1.715473
  H     -4.495320     1.327399     1.877270
  C     -0.234854    -4.757369     0.153490
  C      0.545644    -4.019056     1.091510
  C      0.586805    -2.638792     1.002522
  N     -0.095329    -1.940721     0.039726
  C     -0.842001    -2.642170    -0.861240
  C     -0.943313    -4.028878    -0.845649
  H      1.103507    -4.557327     1.871444
  H      1.187479    -2.044494     1.710064
  H     -1.384076    -2.051145    -1.617633
  H     -1.564882    -4.528993    -1.600449
  C      4.239349     2.175935     0.152456
  C      3.963923     1.195766    -0.844652
  C      2.712190     0.590430    -0.860624
  N      1.730324     0.888435     0.038439
  C      1.992695     1.830338     0.999510
  C      3.208580     2.484870     1.088544
  H      4.708753     0.905601    -1.597778
  H      2.472099    -0.176068    -1.615674
  H      1.176861     2.054971     1.705604
  H      3.394932     3.238866     1.867008
  O      5.377648     2.833227     0.289415
  C      6.487777     2.593222    -0.606240
  H      6.824879     1.538043    -0.535086
  H      6.208135     2.846329    -1.650180
  H      7.293795     3.265187    -0.263555
  O     -5.143427     3.237729     0.291244
  C     -5.494956     4.313723    -0.609203
  H     -4.750476     5.134531    -0.544985
  H     -5.577202     3.939143    -1.650830
  H     -6.479237     4.676436    -0.265305
  O     -0.235074    -6.071798     0.290508
  C     -0.995307    -6.913230    -0.607400
  H     -2.077907    -6.677785    -0.539257
  H     -0.633378    -6.797327    -1.650302
  H     -0.817134    -7.947260    -0.264367
46
(PY)3CoS SCF Done: -2469.97578758 A.U.
  Co     0.047293     0.080043    -0.054429
  C     -4.086557     2.413398     0.251639
  C     -3.201532     2.625082    -0.846638
  C     -2.013491     1.906155    -0.896960
  N     -1.647630     1.008331     0.067168
  C     -2.495664     0.802471     1.126681
  C     -3.700847     1.468891     1.250206
  H     -3.432093     3.334118    -1.653174
  H     -1.309388     2.045863    -1.734421
  H     -2.172603     0.069325     1.883006
  H     -4.366664     1.287076     2.106388
  C     -0.216625    -4.664990     0.147254
  C      0.475506    -3.904916     1.139504
  C      0.526286    -2.528051     1.024245
  N     -0.063834    -1.854281    -0.015870
  C     -0.724583    -2.574463    -0.970127
  C     -0.828655    -3.960417    -0.929595
  H      0.957569    -4.425212     1.979856
  H      1.059115    -1.916246     1.771424
  H     -1.187339    -2.000420    -1.789034
  H     -1.375966    -4.478784    -1.728406
  C      4.249384     2.237623    -0.009546
  C      4.164732     0.817564    -0.140525
  C      2.929967     0.200558    -0.152179
  N      1.708496     0.959221    -0.033344
  C      1.798367     2.348058     0.094695
  C      3.003823     3.003990     0.110343
  H      5.064526     0.193136    -0.240996
  H      2.811527    -0.884616    -0.272450
  H      0.846630     2.892571     0.197024
  H      3.055706     4.097178     0.220981
  O      5.368055     2.986419     0.012626
  C      6.663356     2.379305    -0.100199
  H      6.834773     1.672323     0.740989
  H      6.756458     1.841195    -1.069053
  H      7.393391     3.206205    -0.054597
  O     -5.246958     3.019131     0.430235
  C     -5.731906     3.998585    -0.517980
  H     -5.032772     4.858397    -0.581006
  H     -5.876233     3.535299    -1.516252
  H     -6.704313     4.337370    -0.120236
  O     -0.229165    -5.975301     0.314156
  C     -0.900533    -6.841797    -0.630606
  H     -1.984896    -6.608077    -0.669834
  H     -0.441742    -6.748773    -1.636995
  H     -0.753440    -7.866257    -0.246728
46
(PY)3Co SCF Done: -2470.09184898 A.U.
  Co     0.011129    -0.777499     0.058066
  C      4.670023    -1.466545     0.138779
  C      3.838037    -2.084518    -0.838387
  C      2.479741    -1.782577    -0.848893
  N      1.900301    -0.929428     0.044702
  C      2.700225    -0.315398     0.972012
  C      4.061074    -0.557547     1.052859
  H      4.234455    -2.787476    -1.583223
  H      1.815719    -2.244155    -1.600723
  H      2.203579     0.385321     1.660797
  H      4.681581    -0.062593     1.813956
  C     -0.157969     3.891359     0.173031
  C     -0.893674     3.099206     1.100903
  C     -0.828916     1.717270     1.029344
  N     -0.059159     1.076570     0.095083
  C      0.658773     1.818825    -0.793817
  C      0.631333     3.211058    -0.796483
  H     -1.513513     3.593380     1.863187
  H     -1.400681     1.083344     1.722664
  H      1.275665     1.265848    -1.517665
  H      1.229433     3.748516    -1.544650
  C     -4.588783    -1.792561     0.073245
  C     -4.075753    -0.844225    -0.857639
  C     -2.725087    -0.513352    -0.807979
  N     -1.860542    -1.070053     0.086752
  C     -2.353650    -1.966666     0.999732
  C     -3.683496    -2.351053     1.022686
  H     -4.714306    -0.366984    -1.613049
  H     -2.299045     0.224546    -1.505868
  H     -1.636984    -2.384769     1.727905
  H     -4.052921    -3.077754     1.760688
  O     -5.844265    -2.200926     0.143501
  C     -6.842524    -1.692236    -0.770509
  H     -6.959161    -0.594882    -0.650117
  H     -6.577592    -1.946038    -1.818238
  H     -7.783152    -2.198551    -0.491998
  O      5.971974    -1.655753     0.270383
  C      6.681686    -2.563089    -0.604046
  H      6.283016    -3.594190    -0.503003
  H      6.618281    -2.219570    -1.657716
  H      7.732619    -2.536377    -0.267148
  O     -0.271185     5.203975     0.292373
  C      0.435626     6.091247    -0.603834
  H      1.532693     5.950950    -0.507653
  H      0.110344     5.928269    -1.652725
  H      0.163087     7.112460    -0.285055
46
(PY)3CuQ SCF Done: -2727.67838291 A.U.
  Cu    -0.101021    -0.579666     0.057037
  C      4.434438    -1.979749     0.146507
  C      3.501350    -2.589167    -0.740233
  C      2.187733    -2.128084    -0.746082
  N      1.749277    -1.133420     0.075923
  C      2.647936    -0.523447     0.907574
  C      3.974643    -0.916272     0.978745
  H      3.782978    -3.411377    -1.411628
  H      1.442261    -2.579931    -1.420386
  H      2.259180     0.294547     1.533129
  H      4.677850    -0.429006     1.669507
  C      0.350675     4.164258     0.066754
  C     -0.787128     3.504432     0.763380
  C     -0.908184     2.126620     0.686022
  N     -0.012242     1.359244    -0.003764
  C      1.070757     1.990117    -0.738843
  C      1.247927     3.364410    -0.685879
  H     -1.504896     4.116702     1.328609
  H     -1.728546     1.596724     1.195146
  H      1.697994     1.319184    -1.336017
  H      2.082332     3.808023    -1.249360
  C     -4.728723    -1.638301     0.126976
  C     -4.182198    -0.827073    -0.909589
  C     -2.823737    -0.528697    -0.879618
  N     -1.984689    -0.996603     0.087649
  C     -2.509528    -1.754156     1.100888
  C     -3.850610    -2.096669     1.153161
  H     -4.798540    -0.436125    -1.730339
  H     -2.368962     0.103642    -1.658335
  H     -1.808119    -2.103546     1.875286
  H     -4.247295    -2.723391     1.965105
  O     -5.995279    -2.003923     0.229334
  C     -6.974386    -1.592037    -0.752176
  H     -7.066727    -0.486015    -0.769497
  H     -6.703284    -1.978533    -1.756957
  H     -7.927840    -2.041247    -0.424059
  O      5.710239    -2.309247     0.263809
  C      6.282432    -3.372623    -0.532072
  H      5.769994    -4.334649    -0.321192
  H      6.221978    -3.125690    -1.612584
  H      7.339924    -3.436983    -0.222106
  O      0.368508     5.500476     0.229135
  C      1.391458     6.300598    -0.381376
  H      2.395047     5.982090    -0.022910
  H      1.342558     6.205439    -1.488665
  H      1.188430     7.342515    -0.078554
46
(PY)3FeQ SCF Done: -2351.03866055 A.U.
  Fe     0.000740     0.000100     0.041191
  C     -2.137260    -4.309487     0.087760
  C     -2.744047    -3.201811    -0.572645
  C     -2.091169    -1.974401    -0.558750
  N     -0.889219    -1.776833     0.058232
  C     -0.303362    -2.841823     0.694794
  C     -0.882797    -4.097637     0.732807
  H     -3.708037    -3.289514    -1.091459
  H     -2.535163    -1.099658    -1.061860
  H      0.663621    -2.649835     1.187364
  H     -0.395474    -4.934951     1.253013
  C      4.801805     0.305196     0.086699
  C      3.990623     1.287574     0.728241
  C      2.613396     1.160643     0.690645
  N      1.984515     0.118238     0.057752
  C      2.757072    -0.825758    -0.555763
  C      4.146440    -0.776905    -0.569706
  H      4.471683     2.130338     1.245469
  H      1.963291     1.903494     1.180653
  H      2.221888    -1.649702    -1.055879
  H      4.704858    -1.569496    -1.085579
  C     -2.665416     4.004452     0.087311
  C     -1.401500     3.977934    -0.570782
  C     -0.664195     2.799303    -0.557221
  N     -1.094498     1.658373     0.057219
  C     -2.310940     1.681743     0.691536
  C     -3.109573     2.810895     0.729788
  H     -0.995174     4.857633    -1.087664
  H      0.316303     2.747783    -1.058611
  H     -2.628393     0.747388     1.182212
  H     -4.079332     2.806124     1.248189
  O     -3.472798     5.047439     0.157318
  C     -3.118526     6.306904    -0.460565
  H     -2.188144     6.712716    -0.011517
  H     -3.004413     6.183886    -1.557747
  H     -3.961680     6.986897    -0.247751
  O     -2.637732    -5.529829     0.157570
  C     -3.904153    -5.852557    -0.463405
  H     -4.721598    -5.248754    -0.017146
  H     -3.851613    -5.693320    -1.560601
  H     -4.072729    -6.922428    -0.249988
  O      6.108817     0.482804     0.155917
  C      7.021980    -0.454677    -0.461175
  H      6.908313    -1.462695    -0.010711
  H      6.857794    -0.493444    -1.558216
  H      8.032612    -0.064330    -0.249418
46
(PY)3FeS SCF Done: -2350.93104217 A.U.
  Fe     0.000854     0.001073    -1.516266
  C      4.114618     1.540364     0.530500
  C      4.092408     0.633694    -0.571720
  C      2.863434     0.212471    -1.061907
  N      1.670836     0.612570    -0.525988
  C      1.687458     1.462314     0.549227
  C      2.865894     1.945857     1.092018
  H      5.012614     0.274192    -1.051965
  H      2.802966    -0.463421    -1.933085
  H      0.707660     1.749224     0.959126
  H      2.859464     2.636841     1.947705
  C     -3.391439     2.790549     0.531600
  C     -3.112204     1.509322     1.096858
  C     -2.103733     0.731761     0.553239
  N     -1.364591     1.140758    -0.526001
  C     -1.620135     2.370838    -1.065519
  C     -2.600513     3.223155    -0.575045
  H     -3.703227     1.159544     1.955954
  H     -1.857583    -0.257918     0.965920
  H     -1.008488     2.655126    -1.939884
  H     -2.754340     4.197577    -1.058240
  C     -0.723508    -4.331317     0.530544
  C     -1.495403    -3.859899    -0.573669
  C     -1.245438    -2.585070    -1.064038
  N     -0.304213    -1.751492    -0.526679
  C      0.421501    -2.189828     0.550204
  C      0.250429    -3.451841     1.093528
  H     -2.265351    -4.477896    -1.055245
  H     -1.798969    -2.195530    -1.936560
  H      1.158832    -1.484272     0.961174
  H      0.850464    -3.790958     1.950649
  O     -0.826729    -5.526660     1.084299
  C     -1.772875    -6.504818     0.590128
  H     -2.810960    -6.124757     0.689378
  H     -1.547929    -6.760950    -0.466163
  H     -1.636751    -7.394605     1.228939
  O      5.201381     2.049318     1.083689
  C      6.521673     1.717180     0.591085
  H      6.711179     0.628383     0.693692
  H      6.631671     2.036853    -0.466114
  H      7.224073     2.281622     1.228555
  O     -4.375804     3.476140     1.085772
  C     -4.754188     4.782629     0.589668
  H     -3.907871     5.494155     0.686608
  H     -5.089603     4.713078    -0.466085
  H     -5.592941     5.108422     1.228952
46
(PY)3FeT SCF Done: -2351.01849952 A.U.
  Fe     0.047417    -0.702727    -0.154212
  C      4.718752    -1.440228     0.189936
  C      3.886843    -2.180397    -0.699518
  C      2.538372    -1.850786    -0.777401
  N      1.965610    -0.851930    -0.041192
  C      2.766230    -0.135758     0.810819
  C      4.117748    -0.394918     0.952790
  H      4.276710    -2.997436    -1.321185
  H      1.875946    -2.409123    -1.464425
  H      2.271950     0.661950     1.385051
  H      4.738800     0.186725     1.649440
  C     -0.300381     3.972461     0.197934
  C     -1.033097     3.112687     1.068152
  C     -0.903579     1.740293     0.945718
  N     -0.071730     1.165949     0.016841
  C      0.642922     1.979593    -0.814409
  C      0.554243     3.367321    -0.766805
  H     -1.698823     3.550772     1.825988
  H     -1.466097     1.054368     1.595915
  H      1.310252     1.481734    -1.534311
  H      1.151803     3.960812    -1.471766
  C     -4.514409    -1.990227     0.128774
  C     -4.151395    -0.889441    -0.699852
  C     -2.818791    -0.493769    -0.751063
  N     -1.831959    -1.117584    -0.044691
  C     -2.181222    -2.168943     0.764794
  C     -3.482599    -2.628662     0.876029
  H     -4.891939    -0.346985    -1.302776
  H     -2.506238     0.353590    -1.381129
  H     -1.368335    -2.648714     1.337940
  H     -3.733016    -3.475881     1.530687
  O     -5.736108    -2.476422     0.271396
  C     -6.851592    -1.901047    -0.445868
  H     -6.999809    -0.840659    -0.152634
  H     -6.697175    -1.986694    -1.541854
  H     -7.732818    -2.495302    -0.147458
  O      6.012131    -1.636527     0.372871
  C      6.717075    -2.674786    -0.347629
  H      6.297221    -3.672511    -0.102177
  H      6.673874    -2.488227    -1.440926
  H      7.763414    -2.615723    -0.000854
  O     -0.477420     5.272153     0.363169
  C      0.218053     6.227282    -0.471035
  H      1.316273     6.132348    -0.340127
  H     -0.062972     6.092355    -1.536435
  H     -0.113161     7.220780    -0.121833
46
(PY)3NiQ SCF Done: -2595.52367646 A.U.
  Ni    -0.052100    -0.064647    -0.897362
  C      0.645056     4.412942     0.470249
  C      0.909364     4.008217    -0.869435
  C      0.664840     2.686493    -1.229218
  N      0.176228     1.763231    -0.353168
  C     -0.077660     2.142412     0.935938
  C      0.137901     3.435569     1.379661
  H      1.294029     4.705304    -1.626027
  H      0.854127     2.342269    -2.259455
  H     -0.475845     1.364637     1.606020
  H     -0.076109     3.725364     2.418677
  C     -4.269375    -1.828857     0.141110
  C     -3.086204    -2.689389     0.085733
  C     -1.844975    -2.127167    -0.097725
  N     -1.670730    -0.751599    -0.249160
  C     -2.810683     0.101378    -0.085867
  C     -4.082433    -0.412085     0.072449
  H     -3.207763    -3.777241     0.197054
  H     -0.936188    -2.744823    -0.158926
  H     -2.612622     1.180008    -0.137069
  H     -4.926726     0.287234     0.161321
  C      3.616199    -2.720583     0.489845
  C      3.504047    -2.272049    -0.857499
  C      2.398965    -1.507849    -1.218494
  N      1.415310    -1.172249    -0.335959
  C      1.518418    -1.593131     0.961416
  C      2.582604    -2.358260     1.405915
  H      4.257196    -2.514820    -1.619209
  H      2.278624    -1.152136    -2.255212
  H      0.701412    -1.298700     1.638161
  H      2.646769    -2.693134     2.451442
  O      4.602861    -3.452975     0.976493
  C      5.701571    -3.877117     0.135860
  H      5.332271    -4.516664    -0.692856
  H      6.249161    -2.997182    -0.261526
  H      6.365884    -4.464636     0.793132
  O      0.826971     5.628530     0.955905
  C      1.334424     6.696765     0.122123
  H      2.349758     6.449008    -0.251709
  H      0.641889     6.892159    -0.723095
  H      1.383792     7.583897     0.777137
  O     -5.435839    -2.487390     0.267359
  C     -6.683632    -1.779994     0.326212
  H     -6.710983    -1.119508     1.220689
  H     -6.829223    -1.173424    -0.594350
  H     -7.468808    -2.552266     0.402269
46
(PY)3NiT SCF Done: -2595.65096166 A.U.
  Ni    -0.000184     0.000488    -0.661841
  C      3.073741     3.469478     0.316640
  C      3.388880     2.463377    -0.642383
  C      2.461798     1.454817    -0.882910
  N      1.257851     1.389062    -0.245697
  C      0.953784     2.346232     0.685156
  C      1.817520     3.384678     0.986995
  H      4.337188     2.461377    -1.196456
  H      2.678428     0.658302    -1.613718
  H     -0.024494     2.253057     1.181395
  H      1.552083     4.148079     1.732691
  C     -4.541383     0.926686     0.318222
  C     -3.836652    -0.112508     0.995087
  C     -2.505716    -0.341459     0.692116
  N     -1.832029     0.394476    -0.245781
  C     -2.493977     1.398242    -0.889327
  C     -3.830950     1.696400    -0.648311
  H     -4.362399    -0.719100     1.746712
  H     -1.933383    -1.137188     1.193319
  H     -1.914992     1.979638    -1.625679
  H     -4.305650     2.513844    -1.207573
  C      1.467294    -4.395799     0.318145
  C      0.445978    -4.165074    -0.648779
  C      0.035985    -2.858052    -0.889689
  N      0.574120    -1.783106    -0.245709
  C      1.547846    -1.998876     0.692624
  C      2.014837    -3.266091     0.995436
  H     -0.024408    -4.984761    -1.208336
  H     -0.756761    -2.647095    -1.626223
  H      1.950649    -1.105553     1.194298
  H      2.802686    -3.418375     1.747373
  O      1.956955    -5.577412     0.650087
  C      1.471396    -6.787990     0.023860
  H      0.390326    -6.927890     0.232898
  H      1.659881    -6.763043    -1.069720
  H      2.048831    -7.609268     0.482813
  O      3.851444     4.485544     0.646737
  C      5.146296     4.665140     0.026639
  H      5.805999     3.799581     0.244751
  H      5.036662     4.809171    -1.068498
  H      5.567161     5.578299     0.482247
  O     -5.809566     1.092957     0.650236
  C     -6.615500     2.118813     0.024570
  H     -6.196304     3.125002     0.233908
  H     -6.688309     1.943438    -1.069054
  H     -7.615351     2.028996     0.483697
46
(PY)3Pd SCF Done: -1215.25040997 A.U.
  Pd     0.002738    -0.928473     0.060890
  C      4.831418    -1.267337     0.152848
  C      4.063231    -1.853011    -0.892925
  C      2.682210    -1.674922    -0.893753
  N      2.029821    -0.974858     0.075906
  C      2.761317    -0.387194     1.071808
  C      4.139009    -0.513338     1.143965
  H      4.522660    -2.441765    -1.698047
  H      2.066069    -2.116458    -1.695487
  H      2.202467     0.183890     1.828607
  H      4.706329    -0.047731     1.962757
  C     -0.120945     3.876811     0.160514
  C     -0.852492     3.096254     1.100950
  C     -0.801157     1.713086     1.039679
  N     -0.050848     1.067276     0.094692
  C      0.661225     1.791682    -0.812327
  C      0.649079     3.184250    -0.815611
  H     -1.457559     3.598030     1.870141
  H     -1.364449     1.091820     1.750078
  H      1.255605     1.232348    -1.548809
  H      1.242089     3.710877    -1.575479
  C     -4.810064    -1.464381     0.088774
  C     -4.153926    -0.908203    -1.045624
  C     -2.773897    -0.727772    -1.007289
  N     -2.018485    -1.081552     0.069130
  C     -2.642950    -1.592593     1.175869
  C     -4.011774    -1.800197     1.220699
  H     -4.701442    -0.619268    -1.952661
  H     -2.240753    -0.295437    -1.868349
  H     -2.005525    -1.851645     2.037520
  H     -4.489655    -2.227255     2.114217
  O     -6.108216    -1.693645     0.192306
  C     -7.004150    -1.391604    -0.901546
  H     -6.992130    -0.304883    -1.127829
  H     -6.733679    -1.982450    -1.801616
  H     -8.008398    -1.687135    -0.551029
  O      6.144432    -1.355766     0.285106
  C      6.934775    -2.110858    -0.661580
  H      6.623724    -3.176485    -0.667299
  H      6.850953    -1.672847    -1.678165
  H      7.977139    -2.030042    -0.307099
  O     -0.219751     5.189889     0.275123
  C      0.484761     6.068025    -0.632943
  H      1.581318     5.916588    -0.549709
  H      0.143958     5.904926    -1.676768
  H      0.226198     7.092589    -0.313377
46
(PY)3Zn SCF Done: -2866.69783959 A.U.
  Zn    -0.000152     0.000179     0.050713
  C     -4.543439     1.507107     0.081000
  C     -3.524683     2.271873    -0.557063
  C     -2.218171     1.796389    -0.540014
  N     -1.860713     0.623875     0.059288
  C     -2.838802    -0.114586     0.674508
  C     -4.163289     0.284359     0.708177
  H     -3.740535     3.223168    -1.061594
  H     -1.409520     2.365726    -1.026156
  H     -2.517923    -1.053090     1.153890
  H     -4.928507    -0.323991     1.211662
  C      0.966205    -4.688082     0.081347
  C      1.835288    -3.747551     0.708120
  C      1.518842    -2.400991     0.673962
  N      0.390336    -1.923065     0.058634
  C     -0.446521    -2.818883    -0.540483
  C     -0.205195    -4.188139    -0.557152
  H      2.744762    -4.106106     1.211546
  H      2.171578    -1.653869     1.152790
  H     -1.343652    -2.403123    -1.027017
  H     -0.921028    -4.850828    -1.061613
  C      3.577233     3.180516     0.081459
  C      3.729949     1.916287    -0.557391
  C      2.664698     1.022702    -0.540791
  N      1.470491     1.299400     0.058398
  C      1.320202     2.515501     0.674034
  C      2.328141     3.462768     0.708384
  H      4.661726     1.627793    -1.062017
  H      2.753223     0.038018    -1.027588
  H      0.346821     2.707113     1.152921
  H      2.184087     4.429499     1.212188
  O      4.498380     4.125317     0.146393
  C      5.798725     3.938142    -0.459151
  H      6.325720     3.079267     0.006344
  H      5.701264     3.792037    -1.555174
  H      6.355322     4.869647    -0.256284
  O     -5.822322     1.832341     0.145440
  C     -6.309782     3.052804    -0.459019
  H     -5.828963     3.937952     0.007239
  H     -6.134308     3.042159    -1.555011
  H     -7.394778     3.069514    -0.256177
  O      1.323859    -5.958296     0.145975
  C      0.511090    -6.990776    -0.458940
  H     -0.495956    -7.017302     0.007133
  H      0.432791    -6.833322    -1.554927
  H      1.039347    -7.938657    -0.256169
61
(PY)4CoQ SCF Done: -2832.72411952 A.U.
  Co    -0.000005     0.000001     0.059229
  C      3.004050     3.864751     0.132761
  C      3.173071     2.828760    -0.826334
  C      2.289268     1.750232    -0.808030
  N      1.262224     1.637935     0.072588
  C      1.098133     2.634830     0.989797
  C      1.931142     3.741886     1.059876
  H      3.977896     2.851114    -1.573154
  H      2.408749     0.920785    -1.523868
  H      0.248404     2.524809     1.682332
  H      1.777768     4.526700     1.814536
  C     -3.004057    -3.864762     0.132276
  C     -3.172987    -2.828723    -0.826784
  C     -2.289188    -1.750194    -0.808340
  N     -1.262230    -1.637939     0.072383
  C     -1.098226    -2.634880     0.989558
  C     -1.931239    -3.741941     1.059500
  H     -3.977739    -2.851042    -1.573683
  H     -2.408601    -0.920712    -1.524149
  H     -0.248563    -2.524892     1.682181
  H     -1.777936    -4.526793     1.814136
  C      3.864762    -3.004041     0.132691
  C      3.741865    -1.931186     1.059863
  C      2.634806    -1.098181     0.989803
  N      1.637934    -1.262227     0.072560
  C      1.750262    -2.289219    -0.808114
  C      2.828797    -3.173014    -0.826441
  H      4.526659    -1.777849     1.814552
  H      2.524761    -0.248492     1.682384
  H      0.920836    -2.408665    -1.523981
  H      2.851176    -3.977796    -1.573306
  C     -3.864779     3.004035     0.132484
  C     -2.828718     3.173067    -0.826534
  C     -1.750185     2.289271    -0.808154
  N     -1.637945     1.262226     0.072469
  C     -2.634908     1.098124     0.989603
  C     -3.741975     1.931125     1.059603
  H     -2.851023     3.977893    -1.573354
  H     -0.920688     2.408759    -1.523932
  H     -2.524931     0.248393     1.682144
  H     -4.526843     1.777742     1.814205
  O      3.765044     4.947363     0.243140
  C      4.874691     5.155107    -0.654093
  H      5.621713     4.339601    -0.552728
  H      4.523869     5.229352    -1.705161
  H      5.330306     6.113172    -0.347917
  O     -3.765060    -4.947381     0.242526
  C     -4.874620    -5.155081    -0.654824
  H     -5.621653    -4.339581    -0.553489
  H     -4.523697    -5.229272    -1.705862
  H     -5.330263    -6.113163    -0.348741
  O     -4.947405     3.765021     0.242784
  C     -5.155090     4.874669    -0.654460
  H     -4.339597     5.621697    -0.553032
  H     -5.229254     4.523850    -1.705535
  H     -6.113182     5.330275    -0.348354
  O      4.947376    -3.765034     0.243054
  C      5.155150    -4.874628    -0.654236
  H      4.339646    -5.621662    -0.552934
  H      5.229420    -4.523747    -1.705282
  H      6.113211    -5.330255    -0.348061
61
(PY)4Co SCF Done: -2832.76304396 A.U.
  Co    -0.002521     0.051154    -0.003584
  C     -3.375885     3.400972     0.229766
  C     -3.429344     2.376198    -0.753176
  C     -2.423534     1.410573    -0.775492
  N     -1.374524     1.406974     0.088642
  C     -1.316832     2.395713     1.029770
  C     -2.282112     3.385557     1.139110
  H     -4.240611     2.316993    -1.490783
  H     -2.453180     0.593071    -1.512631
  H     -0.449940     2.377439     1.707777
  H     -2.211723     4.163643     1.912670
  C     -3.344453    -3.329924     0.219607
  C     -3.269299    -2.296807     1.194471
  C     -2.283498    -1.326891     1.087457
  N     -1.353078    -1.325163     0.086832
  C     -1.413074    -2.317145    -0.840448
  C     -2.380547    -3.321507    -0.824332
  H     -3.998901    -2.275512     2.016704
  H     -2.220894    -0.504958     1.816910
  H     -0.641270    -2.300454    -1.625712
  H     -2.369461    -4.083742    -1.614701
  C      3.316934     3.455305    -0.227937
  C      3.384496     2.431393     0.755042
  C      2.394698     1.449294     0.774422
  N      1.348381     1.428507    -0.092720
  C      1.276977     2.416388    -1.033779
  C      2.226111     3.422040    -1.140321
  H      4.194529     2.385454     1.494952
  H      2.435824     0.632316     1.511588
  H      0.412333     2.383986    -1.714146
  H      2.145026     4.199025    -1.913941
  C      3.403675    -3.266007    -0.217911
  C      2.439450    -3.273211     0.825752
  C      1.452347    -2.288025     0.838329
  N      1.373279    -1.300366    -0.092114
  C      2.303690    -1.287163    -1.092607
  C      3.308400    -2.237832    -1.196225
  H      2.443030    -4.033021     1.618528
  H      0.680028    -2.284114     1.623288
  H      2.225073    -0.468993    -1.824757
  H      4.037609    -2.204932    -2.018426
  O      4.186867     4.448181    -0.373168
  C      5.318760     4.560707     0.513049
  H      4.985590     4.697120     1.563706
  H      5.976223     3.669577     0.428452
  H      5.869543     5.458255     0.180965
  O     -4.261696     4.379329     0.377654
  C     -5.398001     4.473004    -0.505101
  H     -5.070338     4.614943    -1.556755
  H     -6.040271     3.571048    -0.418565
  H     -5.962645     5.361251    -0.171301
  O      4.393745    -4.139554    -0.363878
  C      4.567098    -5.209448     0.586972
  H      4.761684    -4.806851     1.603626
  H      3.678067    -5.875064     0.598948
  H      5.448196    -5.777344     0.239937
  O     -4.317032    -4.222398     0.368700
  C     -4.469437    -5.298542    -0.578680
  H     -4.672328    -4.903146    -1.596538
  H     -3.567358    -5.946404    -0.588902
  H     -5.338960    -5.882720    -0.229493
61
(PY)4CuQ SCF Done: -3090.31801517 A.U.
  Cu    -0.047465     0.037155     0.068694
  C     -3.111891     3.783834    -0.184315
  C     -2.031140     3.652950    -1.098624
  C     -1.183454     2.550981    -0.982274
  N     -1.353675     1.583025    -0.047885
  C     -2.388888     1.701523     0.829918
  C     -3.272398     2.771758     0.802951
  H     -1.840871     4.393056    -1.887269
  H     -0.322563     2.432400    -1.659444
  H     -2.498423     0.892982     1.568928
  H     -4.096441     2.848741     1.526814
  C      3.100705    -3.642596    -0.210128
  C      1.948932    -3.597177    -1.042083
  C      1.068070    -2.522760    -0.909201
  N      1.265509    -1.508172    -0.033609
  C      2.375098    -1.539434     0.757578
  C      3.296283    -2.576936     0.711025
  H      1.727561    -4.382342    -1.777081
  H      0.154929    -2.469698    -1.522588
  H      2.504018    -0.695458     1.451906
  H      4.177051    -2.586392     1.368914
  C      3.794349     2.942957     0.405177
  C      2.599236     3.133953     1.285262
  C      1.494120     2.307686     1.090592
  N      1.462093     1.339296     0.146937
  C      2.591203     1.196140    -0.764335
  C      3.735818     1.975282    -0.616723
  H      2.617685     3.910203     2.063388
  H      0.595735     2.413580     1.721112
  H      2.463416     0.451778    -1.557703
  H      4.570493     1.825115    -1.317131
  C     -3.679335    -3.149927     0.464638
  C     -3.711766    -2.136643    -0.531714
  C     -2.650416    -1.234058    -0.605507
  N     -1.576814    -1.284150     0.220928
  C     -1.534866    -2.261670     1.170137
  C     -2.551161    -3.192633     1.330776
  H     -4.546300    -2.039919    -1.238867
  H     -2.653655    -0.425089    -1.352707
  H     -0.640085    -2.283846     1.811267
  H     -2.498626    -3.964391     2.112149
  O     -3.993320     4.777020    -0.167292
  C     -3.908856     5.844069    -1.133546
  H     -2.948588     6.392815    -1.032614
  H     -4.022965     5.451662    -2.166226
  H     -4.747965     6.523349    -0.901760
  O      4.019864    -4.601922    -0.215711
  C      3.899831    -5.720595    -1.117094
  H      2.971603    -6.294994    -0.912260
  H      3.917949    -5.380348    -2.174177
  H      4.779127    -6.358681    -0.919625
  O     -4.616194    -4.070429     0.661430
  C     -5.793327    -4.102481    -0.170698
  H     -6.373142    -3.160556    -0.070467
  H     -5.521490    -4.277623    -1.233190
  H     -6.397790    -4.948846     0.200176
  O      4.805089     3.777308     0.709660
  C      6.028175     3.732352    -0.038739
  H      6.486511     2.721387     0.030433
  H      5.835336     3.981260    -1.105529
  H      6.694769     4.487090     0.413692
61
(PY)4Cu SCF Done: -3090.45052703 A.U.
  Cu    -0.000001     0.000046     0.068279
  C      2.882159    -3.896552     0.128772
  C      1.833730    -3.779919    -0.824215
  C      1.029368    -2.640411    -0.800702
  N      1.210559    -1.624381     0.078569
  C      2.219165    -1.727191     0.989568
  C      3.058095    -2.830570     1.054815
  H      1.634561    -4.559781    -1.571244
  H      0.193602    -2.530351    -1.509435
  H      2.344507    -0.878773     1.679795
  H      3.858398    -2.893966     1.806117
  C     -2.882281     3.896578     0.128345
  C     -1.833777     3.779875    -0.824552
  C     -1.029368     2.640405    -0.800845
  N     -1.210574     1.624474     0.078543
  C     -2.219253     1.727351     0.989452
  C     -3.058237     2.830700     1.054504
  H     -1.634590     4.559656    -1.571661
  H     -0.193547     2.530300    -1.509505
  H     -2.344605     0.879008     1.679771
  H     -3.858596     2.894150     1.805741
  C     -3.896537    -2.882194     0.129452
  C     -2.830560    -3.057935     1.055537
  C     -1.727207    -2.218981     0.990157
  N     -1.624416    -1.210531     0.078986
  C     -2.640444    -1.029523    -0.800329
  C     -3.779926    -1.833925    -0.823715
  H     -2.893940    -3.858106     1.806981
  H     -0.878796    -2.344169     1.680421
  H     -2.530405    -0.193877    -1.509205
  H     -4.559787    -1.634912    -1.570786
  C      3.896637     2.882160     0.128957
  C      3.780067     1.833682    -0.823984
  C      2.640551     1.029331    -0.800515
  N      1.624453     1.210578     0.078665
  C      1.727210     2.219221     0.989633
  C      2.830590     3.058146     1.054917
  H      4.559985     1.634465    -1.570941
  H      2.530540     0.193522    -1.509206
  H      0.878745     2.344601     1.679795
  H      2.893939     3.858483     1.806187
  O      3.720169    -4.921031     0.234104
  C      3.615847    -6.044676    -0.663842
  H      2.630261    -6.545154    -0.556497
  H      3.775046    -5.725707    -1.715655
  H      4.418018    -6.741587    -0.363732
  O     -3.720341     4.921033     0.233492
  C     -3.615999     6.044577    -0.664579
  H     -2.630437     6.545102    -0.557226
  H     -3.775115     5.725478    -1.716365
  H     -4.418215     6.741495    -0.364605
  O      4.921114     3.720167     0.234322
  C      6.044826     3.615790    -0.663535
  H      6.545283     2.630203    -0.556106
  H      5.725937     3.774943    -1.715379
  H      6.741724     4.417967    -0.363411
  O     -4.920994    -3.720213     0.234921
  C     -6.044637    -3.616074    -0.663047
  H     -6.545138    -2.630480    -0.555877
  H     -5.725661    -3.775450    -1.714831
  H     -6.741532    -4.418208    -0.362799
61
(PY)4FeQ SCF Done: -2713.68668173 A.U.
  Fe    -0.000146     0.045490     0.000719
  C      3.591547     2.805521     1.767763
  C      3.280867     1.550242     2.359847
  C      2.228562     0.804348     1.831749
  N      1.471809     1.214168     0.778951
  C      1.777666     2.417305     0.206926
  C      2.805592     3.230139     0.659370
  H      3.844961     1.153652     3.214508
  H      1.967531    -0.175216     2.264961
  H      1.155457     2.719915    -0.650817
  H      3.026826     4.194367     0.179541
  C     -3.594091     2.843851    -1.700928
  C     -3.292032     1.596375    -2.313609
  C     -2.239033     0.838936    -1.803612
  N     -1.473929     1.230185    -0.749804
  C     -1.771851     2.425563    -0.157671
  C     -2.799579     3.248842    -0.591306
  H     -3.863172     1.214558    -3.170323
  H     -1.984585    -0.135015    -2.253143
  H     -1.143281     2.712962     0.700640
  H     -3.014252     4.206497    -0.095591
  C     -2.146372    -2.624384     3.448238
  C     -1.592508    -1.345116     3.736587
  C     -0.966308    -0.634310     2.724256
  N     -0.846595    -1.105059     1.446673
  C     -1.383479    -2.323076     1.169207
  C     -2.030406    -3.113343     2.117778
  H     -1.673276    -0.940140     4.755595
  H     -0.534782     0.361066     2.917908
  H     -1.285912    -2.670465     0.127471
  H     -2.437672    -4.088095     1.817965
  C      2.148068    -2.537444    -3.511361
  C      2.046971    -3.052047    -2.189357
  C      1.398624    -2.286274    -1.221857
  N      0.847016    -1.069097    -1.472956
  C      0.952536    -0.573645    -2.742365
  C      1.578678    -1.259083    -3.772105
  H      2.466737    -4.027734    -1.910498
  H      1.312298    -2.653824    -0.186048
  H      0.509330     0.420545    -2.914476
  H      1.647784    -0.834618    -4.784014
  O      4.560208     3.624393     2.157806
  C      5.409710     3.275810     3.270204
  H      4.814589     3.166733     4.201412
  H      5.972647     2.342276     3.058593
  H      6.116638     4.116866     3.379898
  O     -4.562053     3.672096    -2.072520
  C     -5.419791     3.343362    -3.184593
  H     -4.830922     3.246412    -4.121109
  H     -5.984668     2.408637    -2.983659
  H     -6.124451     4.188387    -3.277036
  O      2.735046    -3.146311    -4.534086
  C      3.347277    -4.440856    -4.361713
  H      4.172659    -4.390653    -3.620505
  H      2.593566    -5.195243    -4.051740
  H      3.755337    -4.711421    -5.351386
  O     -2.734053    -3.258196     4.455285
  C     -3.330296    -4.556215     4.255015
  H     -4.151388    -4.501712     3.509356
  H     -2.565984    -5.296136     3.936285
  H     -3.741640    -4.849597     5.236794
61
(PY)4FeS SCF Done: -2713.58120648 A.U.
  Fe    -0.005012    -0.053177     0.044659
  C      3.353647    -3.248421    -1.238913
  C      2.253130    -2.971694    -2.114697
  C      1.293471    -2.056635    -1.710721
  N      1.342645    -1.405555    -0.508314
  C      2.409757    -1.656741     0.334122
  C      3.409233    -2.559146     0.003913
  H      2.147524    -3.462862    -3.091009
  H      0.434994    -1.815680    -2.358300
  H      2.421981    -1.107985     1.288484
  H      4.247739    -2.752081     0.688754
  C     -3.455510    -1.988040     2.751856
  C     -3.632605    -0.735161     2.111825
  C     -2.593430    -0.212984     1.340967
  N     -1.385058    -0.874273     1.186751
  C     -1.221446    -2.094884     1.796908
  C     -2.202663    -2.675473     2.572017
  H     -4.566435    -0.163726     2.202037
  H     -2.693314     0.755310     0.826588
  H     -0.251146    -2.591109     1.635915
  H     -2.047395    -3.649156     3.057580
  C     -2.447903     1.788488    -3.665332
  C     -2.803482     0.545527    -3.071893
  C     -2.046056     0.041735    -2.026272
  N     -0.935551     0.707482    -1.536149
  C     -0.599923     1.911801    -2.096734
  C     -1.307396     2.482548    -3.142265
  H     -3.679238    -0.000487    -3.451788
  H     -2.297437    -0.915524    -1.543846
  H      0.278787     2.418217    -1.665839
  H     -0.978833     3.449330    -3.546012
  C      2.503643     3.253169     2.439965
  C      2.982486     2.694298     1.228877
  C      2.199184     1.754609     0.556732
  N      0.958340     1.351413     1.031619
  C      0.504813     1.884482     2.215157
  C      1.221673     2.816420     2.934259
  H      3.955516     2.976108     0.803902
  H      2.540279     1.292681    -0.382612
  H     -0.476090     1.524045     2.563784
  H      0.836328     3.233550     3.875182
  O      4.339827    -4.101900    -1.492710
  C      4.371037    -4.848244    -2.726395
  H      3.477882    -5.502344    -2.813487
  H      4.437185    -4.164413    -3.598888
  H      5.281514    -5.470706    -2.674404
  O     -4.350309    -2.608598     3.516011
  C     -5.636149    -2.010340     3.768333
  H     -5.520543    -1.034558     4.286508
  H     -6.200567    -1.878209     2.820672
  H     -6.172721    -2.718071     4.424310
  O      3.131895     4.157998     3.187266
  C      4.418321     4.667371     2.788493
  H      5.168156     3.848849     2.743312
  H      4.350401     5.180618     1.805542
  H      4.708556     5.393832     3.567706
  O     -3.212248     2.212679    -4.667406
  C     -2.934036     3.463725    -5.327660
  H     -3.007803     4.311278    -4.613769
  H     -1.930303     3.444196    -5.802554
  H     -3.709429     3.568151    -6.106804
61
(PY)4FeT SCF Done: -2713.68047324 A.U.
  Fe     0.000004     0.000001     0.071634
  C     -2.494896    -4.103529     0.137575
  C     -2.837538    -3.053363    -0.757240
  C     -2.093434    -1.875985    -0.730359
  N     -1.021817    -1.684297     0.089488
  C     -0.682273    -2.703493     0.939406
  C     -1.387204    -3.894772     1.005962
  H     -3.677588    -3.136287    -1.459549
  H     -2.357823    -1.037614    -1.392445
  H      0.192076    -2.532650     1.584812
  H     -1.098422    -4.685706     1.712954
  C      2.494904     4.103540     0.137096
  C      2.837471     3.053316    -0.757681
  C      2.093371     1.875939    -0.730659
  N      1.021825     1.684301     0.089293
  C      0.682353     2.703552     0.939174
  C      1.387287     3.894836     1.005592
  H      3.677459     3.136196    -1.460068
  H      2.357705     1.037525    -1.392714
  H     -0.191939     2.532749     1.584667
  H      1.098566     4.685815     1.712558
  C     -4.086553     2.504083     0.119230
  C     -3.812211     1.511642     1.100305
  C     -2.622615     0.800523     1.038816
  N     -1.674495     1.016560     0.076945
  C     -1.931954     1.971466    -0.857267
  C     -3.106156     2.724090    -0.885050
  H     -4.548569     1.318102     1.893524
  H     -2.398228     0.016191     1.778362
  H     -1.147355     2.138778    -1.612118
  H     -3.240876     3.471850    -1.677870
  C      4.086567    -2.504076     0.119028
  C      3.106079    -2.724149    -0.885149
  C      1.931879    -1.971524    -0.857310
  N      1.674504    -1.016557     0.076862
  C      2.622710    -0.800457     1.038634
  C      3.812312    -1.511571     1.100062
  H      3.240728    -3.471961    -1.677933
  H      1.147212    -2.138887    -1.612079
  H      2.398389    -0.016076     1.778149
  H      4.548741    -1.317978     1.893202
  O     -3.119790    -5.269767     0.237529
  C     -4.251396    -5.568136    -0.606190
  H     -5.079513    -4.851653    -0.421744
  H     -3.958774    -5.554723    -1.677356
  H     -4.573543    -6.585687    -0.323448
  O      3.119804     5.269785     0.236919
  C      4.251336     5.568102    -0.606917
  H      5.079470     4.851632    -0.422497
  H      3.958621     5.554619    -1.678057
  H      4.573505     6.585672    -0.324270
  O      5.245300    -3.146728     0.226070
  C      5.600419    -4.167993    -0.726812
  H      4.870461    -5.004773    -0.699976
  H      5.666279    -3.746687    -1.752453
  H      6.593776    -4.535616    -0.414654
  O     -5.245276     3.146744     0.226335
  C     -5.600480     4.167947    -0.726582
  H     -4.870518     5.004727    -0.699866
  H     -5.666433     3.746575    -1.752189
  H     -6.593809     4.535591    -0.414358
61
(PY)4Fe SCF Done: -2713.63534606 a.u.
  Fe     0.000002     0.000007     0.076581
  C      2.323095    -4.184319     0.131537
  C      1.324771    -3.916517    -0.843520
  C      0.670745    -2.684778    -0.816658
  N      0.953505    -1.705863     0.083717
  C      1.922354    -1.959455     1.013972
  C      2.608311    -3.163463     1.080324
  H      1.044282    -4.652216    -1.608919
  H     -0.130559    -2.466025    -1.540790
  H      2.148670    -1.145092     1.720500
  H      3.374950    -3.338543     1.848709
  C     -2.323106     4.184329     0.131062
  C     -1.324768     3.916425    -0.843953
  C     -0.670738     2.684693    -0.816949
  N     -0.953505     1.705874     0.083528
  C     -1.922367     1.959561     1.013744
  C     -2.608329     3.163574     1.079956
  H     -1.044273     4.652043    -1.609428
  H      0.130578     2.465865    -1.541046
  H     -2.148689     1.145274     1.720357
  H     -3.374979     3.338735     1.848312
  C     -4.184324    -2.323094     0.131406
  C     -3.163516    -2.608272     1.080255
  C     -1.959506    -1.922315     1.013939
  N     -1.705868    -0.953500     0.083661
  C     -2.684738    -0.670777    -0.816775
  C     -3.916474    -1.324806    -0.843675
  H     -3.338633    -3.374883     1.848660
  H     -1.145180    -2.148603     1.720519
  H     -2.465950     0.130500    -1.540925
  H     -4.652134    -1.044347    -1.609122
  C      4.184329     2.323111     0.131202
  C      3.916493     1.324710    -0.843767
  C      2.684757     0.670686    -0.816811
  N      1.705873     0.953514     0.083577
  C      1.959496     1.922437     1.013747
  C      3.163506     2.608400     1.080002
  H      4.652165     1.044163    -1.609171
  H      2.465979    -0.130674    -1.540874
  H      1.145159     2.148807     1.720287
  H      3.338612     3.375100     1.848321
  O      3.019681    -5.310998     0.238982
  C      2.793196    -6.396833    -0.681608
  H      1.748379    -6.766301    -0.607188
  H      3.019257    -6.085675    -1.723610
  H      3.489688    -7.197468    -0.376336
  O     -3.019700     5.311015     0.238376
  C     -2.793208     6.396751    -0.682329
  H     -1.748394     6.766232    -0.607938
  H     -3.019256     6.085478    -1.724301
  H     -3.489708     7.197416    -0.377154
  O      5.311010     3.019709     0.238551
  C      6.396812     2.793154    -0.682061
  H      6.766285     1.748344    -0.607574
  H      6.085615     3.019134    -1.724070
  H      7.197456     3.489672    -0.376873
  O     -5.311005    -3.019681     0.238817
  C     -6.396793    -2.793233    -0.681838
  H     -6.766269    -1.748415    -0.607477
  H     -6.085579    -3.019332    -1.723816
  H     -7.197441    -3.489717    -0.376584
61
(PY)4Ni SCF Done: -2958.32637425 A.U.
  Ni     0.000000     0.000005     0.081302
  C      3.284409    -3.396883     0.136630
  C      2.297788    -3.351600    -0.885296
  C      1.347086    -2.331812    -0.860278
  N      1.327437    -1.362921     0.090885
  C      2.276888    -1.395833     1.071305
  C      3.249972    -2.382192     1.133159
  H      2.255754    -4.098193    -1.689388
  H      0.557711    -2.283195    -1.625567
  H      2.239279    -0.590067     1.819395
  H      3.998662    -2.389596     1.938283
  C     -3.284417     3.396893     0.136156
  C     -2.297756     3.351509    -0.885726
  C     -1.347052     2.331726    -0.860566
  N     -1.327439     1.362932     0.090697
  C     -2.276929     1.395941     1.071075
  C     -3.250018     2.382304     1.132790
  H     -2.255691     4.098020    -1.689892
  H     -0.557646     2.283034    -1.625818
  H     -2.239347     0.590250     1.819248
  H     -3.998740     2.389787     1.937884
  C     -3.396890    -3.284405     0.136492
  C     -2.382268    -3.249938     1.133090
  C     -1.395906    -2.276855     1.071276
  N     -1.362927    -1.327433     0.090831
  C     -2.331752    -1.347111    -0.860399
  C     -3.351537    -2.297814    -0.885460
  H     -2.389726    -3.998604     1.938236
  H     -0.590191    -2.239223     1.819421
  H     -2.283084    -0.557758    -1.625707
  H     -4.098075    -2.255804    -1.689605
  C      3.396887     3.284422     0.136295
  C      3.351575     2.297727    -0.885557
  C      2.331789     1.347025    -0.860441
  N      1.362926     1.327444     0.090751
  C      1.395865     2.276966     1.071102
  C      2.382224     3.250056     1.132856
  H      4.098145     2.255635    -1.689668
  H      2.283152     0.557595    -1.625672
  H      0.590120     2.239409     1.819218
  H      2.389650     3.998803     1.937927
  O      4.243409    -4.308602     0.246442
  C      4.352157    -5.372844    -0.720662
  H      3.437365    -6.002582    -0.718574
  H      4.538881    -4.965360    -1.736808
  H      5.217971    -5.978971    -0.400986
  O     -4.243425     4.308620     0.245837
  C     -4.352138     5.372763    -0.721379
  H     -3.437348     6.002505    -0.719318
  H     -4.538819     4.965176    -1.737491
  H     -5.217967     5.978920    -0.401800
  O      4.308607     4.243431     0.246012
  C      5.372820     4.352111    -0.721131
  H      6.002561     3.437320    -0.718994
  H      4.965307     4.538760    -1.737278
  H      5.978956     5.217950    -0.401535
  O     -4.308615    -4.243403     0.246269
  C     -5.372790    -4.352181    -0.720905
  H     -6.002530    -3.437390    -0.718887
  H     -4.965236    -4.538934    -1.737018
  H     -5.978938    -5.217987    -0.401246
61
(PY)4Pd SCF Done: -1577.92336807 A.U.
  Pd     0.000008    -0.000059     0.075646
  C     -3.770607     3.084049     0.123818
  C     -2.743750     3.201005    -0.851183
  C     -1.682977     2.295925    -0.827704
  N     -1.587059     1.292728     0.084523
  C     -2.573480     1.172294     1.022705
  C     -3.658591     2.034679     1.077170
  H     -2.756225     3.983388    -1.621498
  H     -0.868624     2.371820    -1.564097
  H     -2.470807     0.348289     1.744380
  H     -4.434672     1.918065     1.847112
  C      3.770772    -3.083998     0.123606
  C      2.743833    -3.201040    -0.851299
  C      1.683028    -2.296000    -0.827771
  N      1.587135    -1.292780     0.084435
  C      2.573640    -1.172258     1.022518
  C      3.658795    -2.034592     1.076922
  H      2.756272    -3.983456    -1.621582
  H      0.868617    -2.371959    -1.564095
  H      2.470999    -0.348224     1.744165
  H      4.434940    -1.917909     1.846790
  C      3.083973     3.770653     0.123951
  C      2.034551     3.658608     1.077242
  C      1.172191     2.573480     1.022719
  N      1.292711     1.587059     0.084547
  C      2.295948     1.683011    -0.827630
  C      3.201006     2.743804    -0.851050
  H      1.917875     4.434684     1.847180
  H      0.348138     2.470791     1.744336
  H      2.371900     0.868667    -1.564027
  H      3.983433     2.756300    -1.621322
  C     -3.084155    -3.770623     0.123851
  C     -3.201215    -2.743684    -0.851051
  C     -2.296095    -1.682945    -0.827619
  N     -1.292768    -1.587130     0.084477
  C     -1.172227    -2.573637     1.022556
  C     -2.034632    -3.658730     1.077049
  H     -3.983706    -2.756073    -1.621259
  H     -2.372068    -0.868532    -1.563939
  H     -0.348107    -2.471056     1.744113
  H     -1.917920    -4.434889     1.846898
  O     -4.834050     3.872621     0.226520
  C     -5.025798     4.962396    -0.698192
  H     -4.191693     5.692149    -0.626315
  H     -5.121039     4.585387    -1.738506
  H     -5.969023     5.449229    -0.393957
  O      4.834259    -3.872516     0.226250
  C      5.026004    -4.962292    -0.698462
  H      4.191944    -5.692090    -0.626512
  H      5.121148    -4.585295    -1.738789
  H      5.969279    -5.449067    -0.394290
  O     -3.872749    -4.834045     0.226582
  C     -4.962620    -5.025721    -0.698032
  H     -5.692342    -4.191599    -0.626036
  H     -4.585723    -5.120920    -1.738391
  H     -5.449447    -5.968949    -0.393797
  O      3.872527     4.834101     0.226719
  C      4.962363     5.025872    -0.697916
  H      5.692130     4.191783    -0.625986
  H      4.585425     5.121101    -1.738257
  H      5.449154     5.969108    -0.393650
61
M4T(EPhen)2CuQ SCF Done: -3090.31792885 A.U.
  Cu     0.107739    -0.018361    -0.009949
  C     -3.313435    -3.403239    -0.465476
  C     -3.378534    -2.478187     0.593789
  C     -2.363195    -1.537638     0.753371
  N     -1.234305    -1.486576    -0.168585
  C     -1.149167    -2.402083    -1.159128
  C     -2.127845    -3.370588    -1.378305
  H     -4.209817    -2.483612     1.314024
  H     -2.332741    -0.813283     1.574469
  H     -0.256439    -2.350803    -1.804256
  H     -2.050878    -4.104150    -2.193335
  C      3.345540     3.589562    -0.076421
  C      3.466756     2.510841     0.843512
  C      2.526252     1.490704     0.823392
  N      1.469662     1.482389    -0.037442
  C      1.338753     2.514345    -0.907294
  C      2.243333     3.574094    -0.974159
  H      4.306480     2.497811     1.553144
  H      2.604753     0.633535     1.509528
  H      0.461185     2.484863    -1.572271
  H      2.080038     4.370811    -1.712035
  C      3.644963    -3.331524     0.066831
  C      2.545572    -3.405457     0.965281
  C      1.552066    -2.428760     0.891752
  N      1.594741    -1.395880     0.014081
  C      2.646918    -1.318145    -0.847957
  C      3.671975    -2.253681    -0.861788
  H      2.452957    -4.207600     1.709535
  H      0.675863    -2.469413     1.558410
  H      2.651371    -0.460635    -1.538151
  H      4.507836    -2.172757    -1.571504
  C     -3.466176     3.219628     0.508095
  C     -3.544349     2.207708    -0.485694
  C     -2.492950     1.296869    -0.600541
  N     -1.383013     1.347580     0.177659
  C     -1.302395     2.316009     1.131266
  C     -2.307627     3.252080     1.333904
  H     -4.406325     2.116613    -1.159795
  H     -2.525590     0.492760    -1.351806
  H     -0.384880     2.330972     1.739375
  H     -2.220431     4.022254     2.113656
  O      4.658908    -4.187343     0.014655
  C      4.718496    -5.304481     0.924496
  H      4.763937    -4.954047     1.977354
  H      3.848367    -5.979072     0.778745
  H      5.649119    -5.843501     0.674219
  O     -4.187145    -4.376876    -0.780522
  C     -5.374724    -4.560849     0.002756
  H     -5.107797    -4.811810     1.052966
  H     -5.994756    -3.637676    -0.012723
  H     -5.923953    -5.398574    -0.461207
  O     -4.386483     4.149953     0.738999
  C     -5.589815     4.196022    -0.052716
  H     -5.351877     4.367442    -1.124010
  H     -6.177485     3.261140     0.066824
  H     -6.171622     5.049672     0.337316
  O      4.280745     4.530328    -0.017199
  C      4.239982     5.657272    -0.915893
  H      4.315290     5.322759    -1.972218
  H      3.313504     6.250372    -0.763239
  H      5.119299     6.274316    -0.660373
61
M4T(EPhen)2Cu SCF Done: -3090.45052345 A.U.
  Cu    -0.002147     0.051853     0.000188
  C     -3.370718    -3.427311     0.202175
  C     -2.361686    -3.444258    -0.799104
  C     -1.404986    -2.428752    -0.804738
  N     -1.400106    -1.411241     0.091447
  C     -2.369142    -1.386150     1.049606
  C     -3.350426    -2.362672     1.146243
  H     -2.310158    -4.231816    -1.562633
  H     -0.597363    -2.424576    -1.553522
  H     -2.342388    -0.538249     1.751314
  H     -4.115637    -2.325316     1.934883
  C      3.328474     3.565546    -0.221227
  C      2.200251     3.558893    -1.088334
  C      1.268559     2.536177    -0.984365
  N      1.395538     1.514664    -0.091036
  C      2.473103     1.507454     0.731909
  C      3.451410     2.501695     0.713994
  H      2.079273     4.367229    -1.823753
  H      0.374345     2.517104    -1.626104
  H      2.550499     0.658501     1.429256
  H      4.292800     2.436777     1.416730
  C     -3.479373     3.421519     0.221560
  C     -3.556890     2.353256    -0.713251
  C     -2.537792     1.401043    -0.729997
  N     -1.462207     1.453582     0.093641
  C     -1.378839     2.479461     0.987101
  C     -2.352735     3.462336     1.089881
  H     -4.394205     2.252789    -1.416517
  H     -2.578866     0.549356    -1.427056
  H     -0.485462     2.497708     1.629950
  H     -2.266482     4.275000     1.825368
  C      3.516692    -3.276610    -0.202729
  C      2.510021    -3.336908     0.799280
  C      1.508964    -2.365050     0.804265
  N      1.458075    -1.350031    -0.093285
  C      2.424433    -1.283392    -1.052211
  C      3.448288    -2.215327    -1.148151
  H      2.493935    -4.124912     1.564009
  H      0.702487    -2.395858     1.553666
  H      2.359536    -0.438812    -1.755274
  H      4.210617    -2.144790    -1.937400
  O     -4.372499     4.394169     0.358874
  C     -5.541830     4.435426    -0.484150
  H     -5.254839     4.534422    -1.552369
  H     -6.168340     3.530817    -0.333998
  H     -6.105347     5.330984    -0.168613
  O     -4.340310    -4.324761     0.337515
  C     -4.442325    -5.433048    -0.579615
  H     -4.603361    -5.073141    -1.617794
  H     -3.535530    -6.072231    -0.528655
  H     -5.321694    -6.013520    -0.249352
  O      4.525349    -4.129958    -0.337469
  C      4.677504    -5.231244     0.581059
  H      4.823286    -4.862992     1.618617
  H      3.800050    -5.910307     0.531828
  H      5.581582    -5.772401     0.250719
  O      4.179905     4.574662    -0.360149
  C      5.347743     4.665761     0.481044
  H      5.058488     4.752804     1.549709
  H      6.011872     3.788530     0.330104
  H      5.872296     5.584380     0.164404
61
M4T(EPhen)2FeQ SCF Done: -2713.68668150 A.U.
  Fe     0.000406    -0.045325     0.000147
  C     -3.589426    -2.812991     1.759152
  C     -3.276251    -1.561638     2.358211
  C     -2.224707    -0.813291     1.832088
  N     -1.471018    -1.217133     0.774818
  C     -1.779449    -2.416329     0.195927
  C     -2.806815    -3.231194     0.645948
  H     -3.837831    -1.169915     3.216763
  H     -1.961714     0.163347     2.270702
  H     -1.159898    -2.713907    -0.665498
  H     -3.030166    -4.192161     0.160589
  C     -2.151043     2.546632    -3.503305
  C     -1.577469     1.271120    -3.768902
  C     -0.950414     0.583119    -2.741455
  N     -0.847789     1.073379    -1.469761
  C     -1.403498     2.287724    -1.214038
  C     -2.053094     3.055700    -2.178930
  H     -1.644099     0.850812    -4.782711
  H     -0.503914    -0.408933    -2.917346
  H     -1.319550     2.651101    -0.176553
  H     -2.476172     4.028838    -1.896215
  C      3.596359    -2.834255    -1.712468
  C      3.296191    -1.582483    -2.317305
  C      2.242192    -0.828213    -1.804728
  N      1.474379    -1.226419    -0.755459
  C      1.770356    -2.426010    -0.170953
  C      2.798828    -3.246664    -0.607746
  H      3.869615    -1.194907    -3.169900
  H      1.989142     0.148866    -2.248216
  H      1.139590    -2.718978     0.683860
  H      3.011880    -4.207812    -0.118135
  C      2.145228     2.612698     3.457803
  C      2.024394     3.108657     2.130368
  C      1.378008     2.321406     1.178928
  N      0.845964     1.100028     1.450845
  C      0.970417     0.622544     2.725485
  C      1.596532     1.329873     3.740277
  H      2.427538     4.086476     1.834987
  H      1.276907     2.674227     0.139349
  H      0.542779    -0.375393     2.914578
  H      1.681155     0.919469     4.756799
  O      4.565104    -3.660156    -2.087169
  C      5.425924    -3.324049    -3.194670
  H      4.839673    -3.220156    -4.132073
  H      5.990715    -2.391063    -2.985558
  H      6.130404    -4.168767    -3.291199
  O     -4.557697    -3.633570     2.146607
  C     -5.403825    -3.291457     3.263562
  H     -4.806001    -3.188293     4.193710
  H     -5.966972    -2.356412     3.059274
  H     -6.110795    -4.132875     3.370156
  O      2.733093     3.242903     4.466988
  C      3.324615     4.543936     4.272425
  H      4.143709     4.496290     3.524113
  H      2.557000     5.283180     3.960098
  H      3.737842     4.833059     5.254678
  O     -2.738602     3.158218    -4.524066
  C     -3.354789     4.450237    -4.346808
  H     -4.180821     4.394499    -3.606730
  H     -2.603544     5.205407    -4.032769
  H     -3.762544     4.723873    -5.335760
61
M4T(EPhen)2FeT SCF Done: -2713.66293549 A.U.
  Fe     0.107473    -0.022394     0.069513
  C      3.897370    -2.904451     0.468316
  C      3.501788    -2.393478    -0.798422
  C      2.333147    -1.640331    -0.884400
  N      1.535262    -1.364283     0.186043
  C      1.928914    -1.842858     1.408425
  C      3.075205    -2.599632     1.589711
  H      4.090663    -2.570361    -1.708319
  H      2.014439    -1.218679    -1.850507
  H      1.287168    -1.581862     2.263961
  H      3.362733    -2.966227     2.585651
  C      1.597810     4.442192     0.898645
  C      1.117441     3.612827     1.950955
  C      0.594842     2.365112     1.650726
  N      0.510583     1.877183     0.372880
  C      0.988900     2.664396    -0.632109
  C      1.530349     3.931464    -0.426691
  H      1.172882     3.971320     2.988925
  H      0.236755     1.699648     2.451190
  H      0.945109     2.238173    -1.646620
  H      1.897238     4.501642    -1.290572
  C     -3.408131    -1.356257     3.046680
  C     -3.212111     0.012266     2.716957
  C     -2.115485     0.365040     1.932435
  N     -1.203605    -0.531813     1.463895
  C     -1.410895    -1.852256     1.761679
  C     -2.472695    -2.297423     2.533604
  H     -3.898948     0.798537     3.057559
  H     -1.955450     1.416923     1.649357
  H     -0.686740    -2.567489     1.343106
  H     -2.605337    -3.366298     2.754665
  C     -2.143993    -0.557846    -4.132101
  C     -2.105048     0.706608    -3.484602
  C     -1.347098     0.844746    -2.322864
  N     -0.624633    -0.167663    -1.767978
  C     -0.685815    -1.390609    -2.381068
  C     -1.412530    -1.623814    -3.538285
  H     -2.657508     1.575069    -3.867434
  H     -1.321446     1.809613    -1.793262
  H     -0.130574    -2.208269    -1.896875
  H     -1.437058    -2.620073    -4.002854
  O     -4.396747    -1.840518     3.788431
  C     -5.388373    -0.956706     4.349912
  H     -4.917556    -0.221233     5.035999
  H     -5.949690    -0.433153     3.547288
  H     -6.077151    -1.604975     4.919586
  O      4.975795    -3.640382     0.702889
  C      5.867113    -3.997394    -0.374010
  H      5.336568    -4.601182    -1.140201
  H      6.311131    -3.089687    -0.834525
  H      6.664497    -4.604994     0.088694
  O     -2.813370    -0.839339    -5.243507
  C     -3.585112     0.181047    -5.908815
  H     -4.395635     0.555859    -5.248524
  H     -2.933177     1.018880    -6.234979
  H     -4.027188    -0.309041    -6.794029
  O      2.078786     5.628522     1.247205
  C      2.591854     6.532945     0.247227
  H      3.460274     6.084871    -0.280284
  H      1.797839     6.809248    -0.478276
  H      2.918218     7.432223     0.798506
61
M4T(EPhen)2Fe SCF Done: -2713.65830962 A.U.
  Fe     0.091542    -0.044267    -0.649980
  C     -1.702662    -3.701597     1.661163
  C     -1.852247    -2.391306     2.190658
  C     -1.266052    -1.316203     1.523911
  N     -0.526044    -1.464195     0.391492
  C     -0.374903    -2.725986    -0.121662
  C     -0.944152    -3.845444     0.466966
  H     -2.424513    -2.196091     3.107436
  H     -1.380603    -0.290165     1.900448
  H      0.238788    -2.820475    -1.032083
  H     -0.805554    -4.844719     0.029800
  C     -4.300465     1.145506    -2.018686
  C     -3.395347     0.376650    -2.803572
  C     -2.129544     0.109591    -2.306549
  N     -1.692797     0.551711    -1.086583
  C     -2.561423     1.275103    -0.331319
  C     -3.853179     1.597279    -0.747553
  H     -3.711718     0.007983    -3.789796
  H     -1.415834    -0.486924    -2.904369
  H     -2.186533     1.614239     0.646013
  H     -4.495560     2.190415    -0.083023
  C      4.645381    -1.285457    -1.257600
  C      3.933218    -0.425637    -2.138067
  C      2.598280    -0.141594    -1.856816
  N      1.926449    -0.645730    -0.784301
  C      2.616817    -1.463679     0.065691
  C      3.946963    -1.802973    -0.130976
  H      4.400252     0.017851    -3.027349
  H      2.029868     0.527944    -2.528990
  H      2.053679    -1.858699     0.923803
  H      4.473580    -2.467197     0.569384
  C      1.432973     3.451207     2.163460
  C      0.840810     3.690407     0.895356
  C      0.384741     2.605495     0.145886
  N      0.496101     1.312197     0.564861
  C      1.077335     1.077044     1.781379
  C      1.536307     2.099502     2.596625
  H      0.719641     4.703008     0.488085
  H     -0.099080     2.767850    -0.830825
  H      1.164282     0.025055     2.085055
  H      1.991966     1.880080     3.573027
  O      5.915029    -1.650409    -1.392100
  C      6.696508    -1.175829    -2.507319
  H      6.255355    -1.512292    -3.469408
  H      6.781634    -0.068679    -2.486653
  H      7.697295    -1.625427    -2.382907
  O     -2.209080    -4.813400     2.185272
  C     -2.984353    -4.757399     3.398606
  H     -2.375712    -4.360729     4.238937
  H     -3.896273    -4.139195     3.256850
  H     -3.276264    -5.800090     3.615239
  O      1.901586     4.380779     2.990350
  C      1.845572     5.773357     2.623342
  H      2.432153     5.962587     1.699249
  H      0.793921     6.104171     2.487252
  H      2.298485     6.323445     3.466896
  O     -5.498086     1.374231    -2.545725
  C     -6.478135     2.145227    -1.822574
  H     -6.744578     1.647653    -0.866009
  H     -6.108243     3.175128    -1.632637
  H     -7.366745     2.187155    -2.476707
61
M4T(EPhen)2NiQ SCF Done: -2958.17361929 A.U.
  Ni    -0.015556     0.035487    -0.284242
  C     -0.317254    -4.126765     2.077388
  C      0.306287    -2.999868     2.679296
  C      0.323149    -1.789322     1.986254
  N     -0.239113    -1.637559     0.760611
  C     -0.837840    -2.714512     0.174434
  C     -0.898930    -3.956974     0.787608
  H      0.774485    -3.053253     3.671193
  H      0.799811    -0.897028     2.419527
  H     -1.273161    -2.550116    -0.824302
  H     -1.386570    -4.811564     0.297000
  C     -4.310408     0.684083    -2.387285
  C     -3.094520     1.128599    -2.981950
  C     -1.897156     0.915433    -2.318331
  N     -1.824626     0.288898    -1.102849
  C     -2.984501    -0.135350    -0.531047
  C     -4.234421     0.035743    -1.122692
  H     -3.123703     1.631510    -3.959239
  H     -0.941910     1.246860    -2.757953
  H     -2.887912    -0.632143     0.447434
  H     -5.128850    -0.331175    -0.601659
  C      4.037514    -0.279385    -2.657629
  C      3.431085     0.968347    -2.392152
  C      2.298391     1.029882    -1.583690
  N      1.736758    -0.169212    -0.993340
  C      2.322858    -1.380891    -1.275159
  C      3.447431    -1.499401    -2.060129
  H      3.832536     1.904181    -2.807566
  H      1.804366     1.973779    -1.318876
  H      1.858466    -2.263448    -0.807601
  H      3.927156    -2.471696    -2.239881
  C      0.784564     3.505747     2.941672
  C     -0.505158     3.306354     2.374616
  C     -0.675258     2.282703     1.443165
  N      0.335759     1.466778     1.050125
  C      1.577741     1.650612     1.589923
  C      1.837417     2.643886     2.524392
  H     -1.365724     3.932630     2.644319
  H     -1.657757     2.101326     0.979522
  H      2.364202     0.966434     1.237972
  H      2.845217     2.781892     2.941734
  O      5.113882    -0.520231    -3.428033
  C      5.782836     0.560941    -4.091041
  H      5.091826     1.073575    -4.795541
  H      6.170703     1.292677    -3.348652
  H      6.621875     0.108197    -4.647941
  O     -0.407667    -5.337393     2.612839
  C      0.154026    -5.606400     3.914432
  H      1.251921    -5.439846     3.911152
  H     -0.331354    -4.976973     4.689955
  H     -0.058114    -6.671062     4.115826
  O      1.098111     4.436145     3.834424
  C      0.098503     5.360412     4.311620
  H     -0.304734     5.969943     3.475526
  H     -0.722472     4.820272     4.828705
  H      0.619313     6.017188     5.030316
  O     -5.423590     0.915431    -3.069956
  C     -6.704037     0.497214    -2.552400
  H     -6.736522    -0.605758    -2.428363
  H     -6.922806     1.002959    -1.588320
  H     -7.445961     0.806523    -3.309312
61
M4T(EPhen)2NiT SCF Done: -2958.29924418 A.U.
  Ni     0.050708     0.025624    -0.514522
  C     -0.391080    -3.985141     2.098900
  C      0.126589    -2.803329     2.695236
  C      0.207651    -1.641281     1.926744
  N     -0.190673    -1.581232     0.633702
  C     -0.696878    -2.709772     0.058372
  C     -0.808936    -3.913085     0.740399
  H      0.464334    -2.777248     3.739813
  H      0.602816    -0.710460     2.361006
  H     -1.020660    -2.621892    -0.991373
  H     -1.216926    -4.809436     0.251509
  C     -4.382417     0.272270    -2.376916
  C     -3.226616     0.619274    -3.131071
  C     -1.976717     0.529961    -2.536437
  N     -1.795597     0.117355    -1.245891
  C     -2.897821    -0.209344    -0.522074
  C     -4.193984    -0.150111    -1.031648
  H     -3.340398     0.949204    -4.173689
  H     -1.068176     0.792460    -3.103155
  H     -2.713659    -0.534165     0.513898
  H     -5.036760    -0.431934    -0.386463
  C      4.620365    -0.360567    -1.956277
  C      3.954635     0.895712    -1.929827
  C      2.651429     0.952123    -1.439086
  N      1.972534    -0.136711    -0.987521
  C      2.615439    -1.341331    -1.004387
  C      3.912610    -1.495225    -1.470206
  H      4.434848     1.818284    -2.282127
  H      2.114309     1.913815    -1.395161
  H      2.046340    -2.202551    -0.622336
  H      4.403902    -2.478823    -1.473781
  C      0.278617     3.774348     2.493908
  C     -0.859335     3.571802     1.667344
  C     -0.882627     2.471021     0.811120
  N      0.136623     1.579169     0.717886
  C      1.233350     1.774100     1.507552
  C      1.343026     2.834625     2.394593
  H     -1.719105     4.254845     1.681368
  H     -1.751148     2.287594     0.160900
  H      2.047306     1.041460     1.396399
  H      2.239638     2.966382     3.017271
  O      5.855799    -0.571008    -2.393521
  C      6.644138     0.520808    -2.909957
  H      6.155588     0.973992    -3.798327
  H      6.813758     1.289791    -2.126872
  H      7.610467     0.076372    -3.206369
  O     -0.523254    -5.161473     2.700765
  C     -0.125703    -5.325233     4.077279
  H      0.959485    -5.124070     4.201134
  H     -0.720075    -4.662473     4.741295
  H     -0.336063    -6.380548     4.324838
  O      0.441975     4.769933     3.356508
  C     -0.583036     5.772083     3.517216
  H     -0.753765     6.317180     2.564851
  H     -1.528945     5.314260     3.876271
  H     -0.198567     6.472001     4.279754
  O     -5.550683     0.374036    -2.998188
  C     -6.775157     0.035926    -2.315147
  H     -6.771013    -1.029914    -2.003391
  H     -6.931573     0.696004    -1.435866
  H     -7.581955     0.202625    -3.050310
61
M4T(EPhen)2Pd SCF Done: -1577.92337509 A.U.
  Pd     0.000521    -0.045511    -0.000586
  C     -3.412525    -3.514915    -0.216581
  C     -3.487992    -2.473647     0.747208
  C     -2.492262    -1.497492     0.767163
  N     -1.438899    -1.498249    -0.092070
  C     -1.358957    -2.498451    -1.019760
  C     -2.310545    -3.503061    -1.115550
  H     -4.306454    -2.411154     1.476497
  H     -2.532721    -0.674570     1.496824
  H     -0.492285    -2.475515    -1.696942
  H     -2.223573    -4.293169    -1.875040
  C     -3.467883     3.367745    -0.220520
  C     -3.393224     2.324755    -1.184437
  C     -2.390139     1.371546    -1.086428
  N     -1.449465     1.395859    -0.095470
  C     -1.508381     2.393326     0.826228
  C     -2.488222     3.385714     0.808341
  H     -4.134148     2.283678    -1.995650
  H     -2.319943     0.549122    -1.813784
  H     -0.732098     2.390018     1.606429
  H     -2.476177     4.156660     1.590143
  C      3.429537    -3.498976     0.217087
  C      3.500409    -2.457646    -0.746975
  C      2.500190    -1.486107    -0.767433
  N      1.446650    -1.491456     0.091568
  C      1.371136    -2.491746     1.019543
  C      2.327323    -3.491932     1.115816
  H      4.318735    -2.391585    -1.476096
  H      2.537001    -0.663211    -1.497314
  H      0.504252    -2.472602     1.696564
  H      2.243826    -4.282205     1.875519
  C      3.450912     3.385879     0.220834
  C      2.471021     3.399322    -0.807874
  C      1.496533     2.401690    -0.826361
  N      1.443129     1.403240     0.094601
  C      2.384067     1.383256     1.085403
  C      3.382014     2.341788     1.183981
  H      2.454744     4.170758    -1.589114
  H      0.720181     2.394771    -1.606463
  H      2.318409     0.559932     1.812157
  H      4.123275     2.304093     1.995048
  O      4.306493    -4.486154     0.356020
  C      5.451859    -4.572291    -0.515996
  H      5.134607    -4.693225    -1.573413
  H      6.099261    -3.676581    -0.406409
  H      6.006525    -5.470338    -0.191847
  O     -4.284976    -4.506140    -0.355077
  C     -5.429755    -4.597311     0.517200
  H     -5.111733    -4.716424     1.574597
  H     -6.081339    -3.704652     0.407452
  H     -5.980307    -5.498031     0.193449
  O      4.433580     4.267479     0.365445
  C      4.580459     5.355290    -0.569669
  H      4.763808     4.971987    -1.595783
  H      3.683988     6.010767    -0.556679
  H      5.460461     5.927089    -0.226315
  O     -4.455261     4.244146    -0.364633
  C     -4.608089     5.330502     0.571228
  H     -4.789411     4.945499     1.597069
  H     -3.715182     5.990840     0.558737
  H     -5.491164     5.897751     0.228217
61
M4T(EPhen)2Zn SCF Done: -3229.34382206 A.U.
  Zn     0.006061     0.018304     0.037887
  C     -3.104226     3.722645    -0.257242
  C     -2.164606     3.481375    -1.296728
  C     -1.301418     2.392880    -1.180544
  N     -1.309652     1.544067    -0.121022
  C     -2.216051     1.771283     0.875132
  C     -3.113896     2.827860     0.849891
  H     -2.100561     4.124441    -2.184480
  H     -0.564741     2.176181    -1.971076
  H     -2.203852     1.057634     1.714911
  H     -3.832679     2.987921     1.666308
  C     -2.472296    -3.731018     1.850860
  C     -1.146170    -3.446130     2.281743
  C     -0.474162    -2.361009     1.739655
  N     -1.028078    -1.542005     0.798966
  C     -2.295324    -1.808587     0.387626
  C     -3.050472    -2.875122     0.873197
  H     -0.676827    -4.088511     3.040561
  H      0.549722    -2.110587     2.059751
  H     -2.716390    -1.120367    -0.363704
  H     -4.069961    -3.027580     0.494772
  C      3.661731     1.186553     2.999347
  C      3.792904     0.132670     2.053398
  C      2.715406    -0.152004     1.215902
  N      1.538565     0.525999     1.255347
  C      1.414145     1.540448     2.159744
  C      2.429550     1.897826     3.033919
  H      4.713982    -0.458336     1.963240
  H      2.786420    -0.957408     0.466406
  H      0.452300     2.077395     2.159663
  H      2.302526     2.720673     3.751932
  C      1.991053    -1.005733    -4.261692
  C      0.956823    -1.822802    -3.728347
  C      0.420182    -1.497213    -2.483528
  N      0.834993    -0.434493    -1.747620
  C      1.832186     0.347901    -2.256313
  C      2.426406     0.105480    -3.485664
  H      0.572357    -2.699919    -4.265579
  H     -0.378618    -2.112915    -2.039172
  H      2.153922     1.194038    -1.627636
  H      3.227843     0.751707    -3.871544
  O      4.595668     1.572048     3.859978
  C      5.875811     0.908795     3.895336
  H      5.756731    -0.165005     4.152366
  H      6.403698     1.018330     2.924438
  H      6.452471     1.416455     4.688390
  O     -3.984124     4.715784    -0.226580
  C     -4.045774     5.671102    -1.305639
  H     -3.084367     6.218294    -1.403117
  H     -4.304530     5.169386    -2.261974
  H     -4.847471     6.378981    -1.031133
  O      2.595786    -1.188735    -5.428942
  C      2.222456    -2.291505    -6.280509
  H      2.408251    -3.261733    -5.773186
  H      1.157539    -2.211466    -6.585150
  H      2.868773    -2.211272    -7.172144
  O     -3.065484    -4.780854     2.405496
  C     -4.411880    -5.140548     2.034253
  H     -5.120629    -4.321494     2.279425
  H     -4.469594    -5.392039     0.954087
  H     -4.657977    -6.033738     2.634954
61
(PY)4Zn SCF Done: -3229.31261377 A.U.
  Zn     0.000000     0.000000     0.068477
  C      0.007863     4.929781     0.117739
  C      0.854632     4.207237    -0.766696
  C      0.817378     2.813498    -0.739014
  N      0.000000     2.101555     0.077869
  C     -0.817596     2.795886     0.921026
  C     -0.840796     4.181624     0.980913
  H      1.536201     4.712308    -1.463987
  H      1.477657     2.226232    -1.397247
  H     -1.476964     2.193287     1.565331
  H     -1.502285     4.712807     1.680302
  C     -0.007863    -4.929781     0.117739
  C     -0.854632    -4.207237    -0.766696
  C     -0.817378    -2.813498    -0.739014
  N      0.000000    -2.101555     0.077869
  C      0.817596    -2.795886     0.921026
  C      0.840796    -4.181624     0.980913
  H     -1.536201    -4.712308    -1.463987
  H     -1.477657    -2.226232    -1.397247
  H      1.476964    -2.193287     1.565331
  H      1.502285    -4.712807     1.680302
  C      4.929781    -0.007863     0.117739
  C      4.181624     0.840796     0.980913
  C      2.795886     0.817596     0.921026
  N      2.101555     0.000000     0.077869
  C      2.813498    -0.817378    -0.739014
  C      4.207237    -0.854632    -0.766696
  H      4.712807     1.502285     1.680302
  H      2.193287     1.476964     1.565331
  H      2.226232    -1.477657    -1.397247
  H      4.712308    -1.536201    -1.463987
  C     -4.929781     0.007863     0.117739
  C     -4.207237     0.854632    -0.766696
  C     -2.813498     0.817378    -0.739014
  N     -2.101555     0.000000     0.077869
  C     -2.795886    -0.817596     0.921026
  C     -4.181624    -0.840796     0.980913
  H     -4.712308     1.536201    -1.463987
  H     -2.226232     1.477657    -1.397247
  H     -2.193287    -1.476964     1.565331
  H     -4.712807    -1.502285     1.680302
  O     -0.062833     6.252208     0.212333
  C      0.760613     7.089218    -0.624953
  H      1.838120     6.903917    -0.429996
  H      0.528122     6.924652    -1.698358
  H      0.508962     8.127925    -0.347460
  O      0.062833    -6.252208     0.212333
  C     -0.760613    -7.089218    -0.624953
  H     -1.838120    -6.903917    -0.429996
  H     -0.528122    -6.924652    -1.698358
  H     -0.508962    -8.127925    -0.347460
  O     -6.252208    -0.062833     0.212333
  C     -7.089218     0.760613    -0.624953
  H     -6.903917     1.838120    -0.429996
  H     -6.924652     0.528122    -1.698358
  H     -8.127925     0.508962    -0.347460
  O      6.252208     0.062833     0.212333
  C      7.089218    -0.760613    -0.624953
  H      6.903917    -1.838120    -0.429996
  H      6.924652    -0.528122    -1.698358
  H      8.127925    -0.508962    -0.347460
91
(PY)6CoQ SCF Done: -3557.96061055 A.U.
  Co    -0.013721     0.051531    -0.017957
  C      4.070619     0.911117     2.768322
  C      2.897330     0.395229     3.374297
  C      1.765850     0.193440     2.577084
  N      1.710277     0.454792     1.252011
  C      2.842425     0.953578     0.679229
  C      4.018505     1.195881     1.378058
  H      2.849666     0.153078     4.444291
  H      0.843918    -0.194469     3.032185
  H      2.778631     1.171671    -0.397325
  H      4.907881     1.602936     0.876030
  C     -4.037110    -0.402131    -2.979200
  C     -3.004682    -1.372277    -3.036192
  C     -1.885672    -1.207716    -2.213237
  N     -1.716339    -0.178448    -1.353603
  C     -2.712839     0.751087    -1.308994
  C     -3.863899     0.686461    -2.084059
  H     -3.055845    -2.241329    -3.705442
  H     -1.069627    -1.942831    -2.253069
  H     -2.554868     1.590308    -0.615303
  H     -4.640481     1.461963    -2.019375
  C     -3.328385     1.461599     3.472876
  C     -2.080836     2.128891     3.358859
  C     -1.165815     1.698023     2.404238
  N     -1.390506     0.662890     1.553482
  C     -2.582009     0.026160     1.671553
  C     -3.569906     0.372509     2.596572
  H     -1.857123     2.973673     4.025917
  H     -0.191666     2.196826     2.310756
  H     -2.744123    -0.817571     0.983427
  H     -4.505353    -0.202013     2.621825
  C      0.431005     4.824022    -1.786955
  C      0.865917     4.480625    -0.482044
  C      0.722641     3.157149    -0.055518
  N      0.188186     2.160928    -0.800393
  C     -0.226129     2.506801    -2.049744
  C     -0.128091     3.788160    -2.579342
  H      1.313495     5.217571     0.198010
  H      1.076209     2.876447     0.946600
  H     -0.678378     1.705659    -2.650027
  H     -0.479548     4.014547    -3.596176
  C     -0.491736    -4.720730     1.753271
  C     -0.659375    -3.594831     2.600357
  C     -0.518547    -2.318308     2.067790
  N     -0.219821    -2.061549     0.765596
  C     -0.058778    -3.143196    -0.031756
  C     -0.181817    -4.469752     0.392916
  H     -0.902296    -3.748063     3.661637
  H     -0.668271    -1.440996     2.712080
  H      0.202394    -2.936879    -1.079517
  H     -0.031957    -5.281122    -0.331782
  C      3.302588    -1.677066    -3.361631
  C      3.394863    -1.979879    -1.978793
  C      2.408190    -1.490401    -1.119245
  N      1.351624    -0.740431    -1.519327
  C      1.267314    -0.465850    -2.847376
  C      2.195295    -0.898729    -3.788572
  H      4.215889    -2.580626    -1.565421
  H      2.456697    -1.712877    -0.042242
  H      0.400410     0.129684    -3.163793
  H      2.088540    -0.649116    -4.853934
  O      0.500220     6.036582    -2.338655
  C      1.051557     7.133444    -1.590534
  H      0.457621     7.328208    -0.671810
  H      2.112994     6.940961    -1.323909
  H      0.994513     8.012033    -2.257453
  O      5.225206     1.158126     3.390982
  C      5.348952     0.896728     4.799219
  H      4.633832     1.514154     5.384234
  H      5.190433    -0.180553     5.020985
  H      6.382366     1.178611     5.068648
  O     -0.640286    -5.924047     2.310936
  C     -0.488251    -7.107794     1.510013
  H     -1.239426    -7.135446     0.691577
  H      0.537218    -7.174821     1.087133
  H     -0.659130    -7.958524     2.193446
  O     -5.161604    -0.417806    -3.698012
  C     -5.400921    -1.485864    -4.629791
  H     -4.620054    -1.508684    -5.420108
  H     -5.444402    -2.467108    -4.109991
  H     -6.381742    -1.270650    -5.089869
  O      4.166706    -2.063266    -4.302831
  C      5.314400    -2.849436    -3.942073
  H      5.969094    -2.298573    -3.232987
  H      5.009616    -3.822348    -3.499848
  H      5.863759    -3.030649    -4.883027
  O     -4.171877     1.915196     4.402340
  C     -5.453473     1.287163     4.574049
  H     -6.062742     1.363446     3.647888
  H     -5.339982     0.221411     4.867604
  H     -5.953645     1.840546     5.388654
91
(PY)6Co SCF Done: -3557.97744045 A.U.
  Co     0.006427     0.022694    -0.038063
  C      5.224756    -0.438824     0.894199
  C      4.607831     0.832402     0.789894
  C      3.229458     0.889154     0.548289
  N      2.422686    -0.185612     0.404464
  C      3.031606    -1.395693     0.507965
  C      4.391666    -1.577143     0.744957
  H      5.174684     1.767571     0.892134
  H      2.749780     1.878002     0.464589
  H      2.386575    -2.281541     0.393886
  H      4.831897    -2.582132     0.818303
  C     -5.190861     0.454036    -1.072069
  C     -4.649059    -0.733407    -0.520576
  C     -3.274646    -0.781167    -0.255236
  N     -2.405306     0.227875    -0.484763
  C     -2.943552     1.359622    -1.009696
  C     -4.292048     1.524062    -1.314978
  H     -5.270503    -1.611419    -0.298623
  H     -2.852298    -1.705754     0.171153
  H     -2.247697     2.192208    -1.199830
  H     -4.672628     2.463114    -1.742182
  C      0.560001     4.743111    -0.825729
  C      1.321008     3.777445    -1.534728
  C      1.130429     2.426866    -1.274125
  N      0.234943     1.953812    -0.355621
  C     -0.490758     2.883395     0.322044
  C     -0.370105     4.261279     0.129534
  H      2.055371     4.109149    -2.282527
  H      1.720914     1.670302    -1.806933
  H     -1.216434     2.493584     1.048326
  H     -1.003076     4.935121     0.721918
  C      0.797068    -0.832305    -4.717638
  C      1.548899    -1.491328    -3.712740
  C      1.278947    -1.210136    -2.371988
  N      0.332572    -0.329784    -1.956944
  C     -0.385774     0.303077    -2.929259
  C     -0.195035     0.086376    -4.287358
  H      2.335985    -2.218404    -3.952315
  H      1.846545    -1.717631    -1.584070
  H     -1.142271     1.016703    -2.585914
  H     -0.800104     0.620128    -5.033921
  C     -0.785885     0.897159     4.635235
  C      0.373854     1.379385     3.975221
  C      0.559735     1.104230     2.626928
  N     -0.319513     0.377485     1.878354
  C     -1.425878    -0.086112     2.513569
  C     -1.703901     0.142225     3.862962
  H      1.111801     1.968709     4.537799
  H      1.446633     1.477378     2.103880
  H     -2.122492    -0.672721     1.904250
  H     -2.627228    -0.270784     4.290080
  C     -0.525256    -4.702024     0.728856
  C      0.074953    -3.862263     1.700525
  C      0.201623    -2.497682     1.431202
  N     -0.217837    -1.907344     0.279829
  C     -0.797105    -2.723883    -0.651360
  C     -0.967230    -4.090639    -0.473253
  H      0.449544    -4.248946     2.657535
  H      0.677927    -1.836097     2.167138
  H     -1.144747    -2.236559    -1.571571
  H     -1.442194    -4.705664    -1.250889
  O      0.938520    -0.997986    -6.033779
  C      1.927945    -1.911342    -6.537642
  H      2.949866    -1.601935    -6.229835
  H      1.724870    -2.948591    -6.194538
  H      1.846870    -1.866581    -7.638249
  O      6.522104    -0.662761     1.120382
  C      7.419756     0.447691     1.279827
  H      7.447362     1.074850     0.362711
  H      7.135197     1.069534     2.155903
  H      8.417866     0.007069     1.452361
  O     -0.914049     1.196184     5.929514
  C     -2.067636     0.742677     6.657379
  H     -3.002015     1.162146     6.226237
  H     -2.120080    -0.367293     6.670989
  H     -1.939650     1.116187     7.688922
  O     -6.473699     0.657433    -1.384144
  C     -7.433839    -0.389586    -1.170695
  H     -7.183882    -1.290309    -1.771859
  H     -7.500096    -0.658645    -0.094344
  H     -8.404323     0.017146    -1.506682
  O     -0.712890    -6.018263     0.842671
  C     -0.284964    -6.701605     2.033090
  H      0.813655    -6.610034     2.172618
  H     -0.815635    -6.313202     2.928855
  H     -0.548209    -7.763644     1.882440
  O      0.785342     6.024890    -1.118842
  C      0.046510     7.055064    -0.440182
  H     -1.042997     6.959522    -0.636655
  H      0.239639     7.029811     0.653827
  H      0.411538     8.011201    -0.855441
91
(PY)6CuQ SCF Done: -3815.53239754 A.U.
  Cu     0.011927    -0.069679    -0.027919
  C     -3.967459    -0.535474     2.861354
  C     -2.700513    -0.196505     3.420844
  C     -1.597507    -0.103219     2.575061
  N     -1.657165    -0.311473     1.237265
  C     -2.879499    -0.620759     0.689753
  C     -4.028582    -0.752432     1.462367
  H     -2.562478    -0.014728     4.494663
  H     -0.609931     0.135612     2.989207
  H     -2.904507    -0.794106    -0.393531
  H     -4.988742    -1.019320     0.997731
  C      4.000527     0.399663    -2.901980
  C      3.006150     1.420050    -2.871075
  C      1.878214     1.235665    -2.074628
  N      1.670265     0.133462    -1.311476
  C      2.633994    -0.846287    -1.325809
  C      3.780813    -0.752399    -2.104935
  H      3.093118     2.341296    -3.461927
  H      1.091344     1.999919    -2.054655
  H      2.440881    -1.735775    -0.712669
  H      4.523283    -1.563398    -2.109434
  C      3.121018    -2.099225     3.224569
  C      1.804496    -2.622187     3.043463
  C      0.951586    -2.013427     2.136451
  N      1.303963    -0.929418     1.393044
  C      2.571827    -0.433763     1.545453
  C      3.491961    -0.974807     2.450166
  H      1.481423    -3.495152     3.627744
  H     -0.069071    -2.390877     1.997814
  H      2.834457     0.442232     0.938543
  H      4.485215    -0.512773     2.528753
  C     -0.923000    -4.609947    -2.027215
  C     -1.443332    -4.247207    -0.760701
  C     -1.155492    -2.973227    -0.252437
  N     -0.389196    -2.064329    -0.899316
  C      0.112468    -2.416079    -2.111688
  C     -0.126862    -3.650995    -2.708578
  H     -2.070316    -4.924617    -0.166327
  H     -1.569140    -2.673901     0.718862
  H      0.742209    -1.676671    -2.622141
  H      0.297261    -3.894536    -3.692808
  C      0.905965     4.474390     1.964117
  C      1.130270     3.284914     2.709238
  C      0.882409     2.050567     2.110670
  N      0.419061     1.919392     0.841668
  C      0.192636     3.050767     0.132970
  C      0.427240     4.339808     0.639572
  H      1.503086     3.348970     3.740906
  H      1.073818     1.124882     2.667671
  H     -0.200427     2.931682    -0.884147
  H      0.224415     5.205683    -0.003991
  C     -3.083066     2.007508    -3.259081
  C     -3.173549     2.277446    -1.874163
  C     -2.270011     1.666188    -0.995992
  N     -1.272806     0.829517    -1.426962
  C     -1.190327     0.570073    -2.760032
  C     -2.051860     1.119947    -3.695835
  H     -3.938350     2.946902    -1.458002
  H     -2.318930     1.862203     0.082598
  H     -0.382777    -0.100165    -3.079324
  H     -1.951522     0.886362    -4.764985
  O     -1.114182    -5.776215    -2.641713
  C     -1.908489    -6.798091    -2.013260
  H     -1.457644    -7.114561    -1.048410
  H     -2.950626    -6.448361    -1.851935
  H     -1.911376    -7.650861    -2.715044
  O     -5.107300    -0.670663     3.546905
  C     -5.117702    -0.456289     4.967379
  H     -4.452429    -1.179703     5.486480
  H     -4.816257     0.583686     5.217856
  H     -6.160891    -0.622641     5.290249
  O      1.167785     5.625894     2.583822
  C      0.966967     6.871907     1.895213
  H      1.615299     6.938537     0.995257
  H     -0.098510     7.000615     1.607262
  H      1.251653     7.662214     2.612346
  O      5.125001     0.431394    -3.624585
  C      5.411941     1.570173    -4.451491
  H      4.633281     1.703663    -5.233376
  H      5.500702     2.495557    -3.842271
  H      6.381840     1.355945    -4.934785
  O     -3.878164     2.507890    -4.211102
  C     -4.943216     3.399882    -3.850219
  H     -5.669612     2.901857    -3.171930
  H     -4.548098     4.321151    -3.369314
  H     -5.448452     3.667792    -4.795284
  O      3.891867    -2.725483     4.119328
  C      5.229561    -2.259546     4.355317
  H      5.843732    -2.323108     3.431035
  H      5.227642    -1.215556     4.737293
  H      5.653178    -2.930353     5.123859
91
(PY)6Cu SCF Done: -3815.65370577 A.U.
  Cu     0.005224     0.016924    -0.020592
  C      5.359734    -0.388520     0.822304
  C      4.752450     0.868300     0.577735
  C      3.365549     0.911131     0.377987
  N      2.549945    -0.164322     0.401847
  C      3.146940    -1.359533     0.638961
  C      4.514213    -1.527526     0.849926
  H      5.333015     1.800004     0.541411
  H      2.883067     1.885576     0.190166
  H      2.484335    -2.241098     0.656675
  H      4.951682    -2.519039     1.036729
  C     -5.316586     0.361559    -1.081172
  C     -4.762380    -0.815117    -0.518532
  C     -3.390060    -0.834852    -0.232445
  N     -2.542098     0.192034    -0.452662
  C     -3.089736     1.312844    -0.986833
  C     -4.437386     1.450495    -1.313797
  H     -5.372676    -1.702741    -0.303679
  H     -2.949781    -1.745179     0.209437
  H     -2.399910     2.153581    -1.169868
  H     -4.833394     2.379598    -1.748884
  C      0.541746     4.756509    -1.163050
  C      1.254648     3.742712    -1.856559
  C      1.071153     2.413162    -1.496364
  N      0.235767     2.021849    -0.496263
  C     -0.441606     2.986910     0.168430
  C     -0.330390     4.349564    -0.120579
  H      1.940284     4.022866    -2.668986
  H      1.613681     1.609576    -2.014033
  H     -1.113511     2.641610     0.967601
  H     -0.919018     5.068920     0.463999
  C      0.712067    -1.173297    -4.727013
  C      1.571152    -1.665979    -3.710915
  C      1.323931    -1.298252    -2.385773
  N      0.304550    -0.491218    -2.013720
  C     -0.518694    -0.017221    -2.986124
  C     -0.357393    -0.326754    -4.331164
  H      2.420931    -2.325277    -3.931777
  H      1.969914    -1.663326    -1.576354
  H     -1.334400     0.636549    -2.651606
  H     -1.041454     0.073434    -5.093015
  C     -0.722696     1.239659     4.672427
  C      0.498734     1.538411     4.012238
  C      0.661680     1.169649     2.682199
  N     -0.301019     0.526582     1.970319
  C     -1.464735     0.237043     2.594819
  C     -1.725620     0.567085     3.927574
  H      1.297363     2.057402     4.561212
  H      1.593869     1.385550     2.144405
  H     -2.219304    -0.280565     1.987613
  H     -2.697206     0.299467     4.363503
  C     -0.502941    -4.729855     1.102528
  C      0.070525    -3.816497     2.024371
  C      0.183092    -2.472922     1.656625
  N     -0.221065    -1.987251     0.459793
  C     -0.769672    -2.863986    -0.424040
  C     -0.930707    -4.217134    -0.150920
  H      0.428900    -4.130927     3.013535
  H      0.628616    -1.742722     2.347862
  H     -1.094337    -2.440639    -1.385115
  H     -1.381872    -4.896863    -0.887865
  O      0.819851    -1.435406    -6.029977
  C      1.879507    -2.282819    -6.506876
  H      2.874374    -1.845751    -6.274915
  H      1.800573    -3.302471    -6.072490
  H      1.749666    -2.339381    -7.602228
  O      6.663929    -0.598982     1.030571
  C      7.574634     0.511026     1.016994
  H      7.575559     1.017176     0.027374
  H      7.326485     1.243215     1.815630
  H      8.574972     0.084133     1.210399
  O     -0.824829     1.619688     5.946924
  C     -2.032872     1.354628     6.680541
  H     -2.902602     1.865994     6.214970
  H     -2.225859     0.262558     6.750029
  H     -1.865900     1.762796     7.693172
  O     -6.599752     0.539441    -1.413591
  C     -7.541369    -0.525128    -1.210524
  H     -7.265646    -1.423306    -1.804470
  H     -7.618453    -0.792865    -0.134423
  H     -8.515005    -0.139172    -1.561814
  O     -0.677634    -6.035564     1.308725
  C     -0.264185    -6.628118     2.552463
  H      0.830496    -6.513222     2.704099
  H     -0.816182    -6.184067     3.408436
  H     -0.513005    -7.701175     2.471993
  O      0.754061     6.013699    -1.552379
  C      0.064526     7.094371    -0.899742
  H     -1.035476     6.996118    -1.021548
  H      0.326294     7.140169     0.179108
  H      0.408351     8.016683    -1.400677
91
(PY)6FeQ SCF Done: -3438.89823705 A.U.
  Fe    -0.020652     0.052305    -0.012526
  C      4.059649     0.715530     2.881067
  C      2.886885     0.130127     3.422004
  C      1.758937     0.016096     2.602866
  N      1.710375     0.420569     1.313490
  C      2.840956     0.986129     0.803857
  C      4.012340     1.155400     1.530938
  H      2.837068    -0.228033     4.458861
  H      0.833153    -0.419386     3.006365
  H      2.778666     1.318627    -0.243632
  H      4.902256     1.620742     1.083402
  C     -4.023172    -0.167784    -3.081834
  C     -2.960003    -1.094044    -3.232091
  C     -1.857839    -0.990760    -2.377161
  N     -1.735033    -0.063821    -1.399572
  C     -2.763089     0.821607    -1.263090
  C     -3.898647     0.814020    -2.063343
  H     -2.974121    -1.880419    -3.998424
  H     -1.015175    -1.689251    -2.487282
  H     -2.643394     1.574356    -0.469298
  H     -4.701831     1.551602    -1.923239
  C     -3.476485     0.909703     3.562739
  C     -2.264167     1.647833     3.538504
  C     -1.318394     1.365681     2.558684
  N     -1.482330     0.416611     1.598723
  C     -2.642949    -0.284917     1.628358
  C     -3.654583    -0.089802     2.571860
  H     -2.091190     2.427041     4.294573
  H     -0.368960     1.919413     2.532168
  H     -2.757455    -1.051905     0.846720
  H     -4.560999    -0.707680     2.521670
  C      0.265042     5.028454    -1.254943
  C      0.698968     4.567135     0.013596
  C      0.607511     3.201216     0.295928
  N      0.121152     2.270601    -0.559462
  C     -0.294404     2.728286    -1.772372
  C     -0.241460     4.061328    -2.161833
  H      1.107134     5.245761     0.774340
  H      0.960450     2.827199     1.268042
  H     -0.704659     1.975371    -2.459661
  H     -0.588557     4.380701    -3.154922
  C     -0.350597    -4.920918     1.244142
  C     -0.547173    -3.894586     2.204415
  C     -0.446760    -2.566098     1.807596
  N     -0.158145    -2.169676     0.538193
  C      0.032636    -3.156452    -0.368790
  C     -0.053014    -4.522568    -0.083605
  H     -0.780692    -4.164836     3.244224
  H     -0.619258    -1.762720     2.537495
  H      0.284865    -2.831836    -1.388990
  H      0.116282    -5.250508    -0.888213
  C      3.475410    -1.153292    -3.439701
  C      3.543445    -1.634744    -2.106259
  C      2.505342    -1.316761    -1.227514
  N      1.420693    -0.577405    -1.566556
  C      1.358259    -0.133475    -2.849674
  C      2.339210    -0.383959    -3.803217
  H      4.385429    -2.241003    -1.746531
  H      2.534028    -1.671775    -0.185374
  H      0.464801     0.449286    -3.114915
  H      2.251668    -0.001759    -4.830351
  O      0.290453     6.294299    -1.674690
  C      0.786256     7.327318    -0.806350
  H      0.173737     7.399441     0.117952
  H      1.851613     7.150911    -0.544336
  H      0.700156     8.268475    -1.377975
  O      5.210929     0.895807     3.531827
  C      5.331453     0.479636     4.902722
  H      4.612627     1.026088     5.550362
  H      5.175751    -0.616092     5.002508
  H      6.363151     0.732895     5.205105
  O     -0.462630    -6.179142     1.674312
  C     -0.280998    -7.269115     0.755008
  H     -1.034407    -7.232960    -0.061011
  H      0.744254    -7.263316     0.326408
  H     -0.425527    -8.190308     1.347056
  O     -5.136251    -0.133104    -3.818579
  C     -5.327661    -1.092620    -4.871143
  H     -4.535117    -1.000510    -5.644708
  H     -5.347294    -2.128503    -4.469112
  H     -6.308066    -0.855359    -5.321220
  O      4.388807    -1.363515    -4.389871
  C      5.565846    -2.133952    -4.095283
  H      6.168348    -1.652755    -3.295102
  H      5.300527    -3.171616    -3.799024
  H      6.152099    -2.158472    -5.031083
  O     -4.350839     1.218798     4.523399
  C     -5.599050     0.511749     4.609006
  H     -6.204165     0.656192     3.688183
  H     -5.432986    -0.572431     4.787923
  H     -6.134197     0.947725     5.471325
91
(PY)6FeT SCF Done: -3438.90026658 A.U.
  Fe    -0.049506    -0.018718    -0.009192
  C     -0.823964     3.778942     2.906780
  C     -0.021278     2.690405     3.331386
  C      0.157342     1.607372     2.467923
  N     -0.383803     1.528042     1.224945
  C     -1.158528     2.581899     0.822913
  C     -1.403053     3.696142     1.612722
  H      0.460864     2.668288     4.317592
  H      0.767677     0.752356     2.783830
  H     -1.596774     2.499101    -0.180596
  H     -2.037994     4.517254     1.250564
  C      0.404810    -3.812847    -2.996783
  C      1.256255    -2.686077    -3.120102
  C      1.077923    -1.607923    -2.250420
  N      0.137350    -1.567456    -1.271808
  C     -0.681446    -2.658251    -1.160247
  C     -0.588479    -3.771599    -1.982726
  H      2.047089    -2.630950    -3.879751
  H      1.721059    -0.723397    -2.337479
  H     -1.444408    -2.606694    -0.372183
  H     -1.273808    -4.622560    -1.861516
  C     -0.515159    -3.325959     3.502992
  C     -1.380732    -2.203476     3.432346
  C     -1.199920    -1.262786     2.426883
  N     -0.227259    -1.354272     1.473664
  C      0.602166    -2.431410     1.546850
  C      0.506785    -3.422618     2.523885
  H     -2.183366    -2.091483     4.175053
  H     -1.857755    -0.387918     2.362294
  H      1.382252    -2.488434     0.775337
  H      1.223855    -4.253990     2.506847
  C     -5.308692    -0.160724    -0.971066
  C     -4.795617     0.421439     0.214661
  C     -3.408631     0.436901     0.405090
  N     -2.501319    -0.071467    -0.458804
  C     -3.012957    -0.627286    -1.588766
  C     -4.369994    -0.694857    -1.890674
  H     -5.449052     0.860104     0.980695
  H     -3.007085     0.907203     1.317463
  H     -2.287087    -1.059840    -2.295421
  H     -4.728013    -1.154979    -2.822965
  C      5.193923     0.076738     0.961455
  C      4.259264    -0.302614     1.958747
  C      2.902659    -0.311102     1.646879
  N      2.388614     0.030389     0.436060
  C      3.291531     0.393084    -0.502410
  C      4.677942     0.432717    -0.309412
  H      4.620472    -0.586007     2.957916
  H      2.178663    -0.625716     2.415105
  H      2.885573     0.689246    -1.483395
  H      5.328911     0.739176    -1.139244
  C      0.604618     3.310367    -3.469442
  C      1.222348     3.431137    -2.198127
  C      1.015368     2.430018    -1.248543
  N      0.255519     1.321861    -1.466708
  C     -0.323737     1.206932    -2.697333
  C     -0.184892     2.154495    -3.703002
  H      1.853779     4.289780    -1.934077
  H      1.476743     2.505433    -0.254305
  H     -0.928469     0.307691    -2.864103
  H     -0.677909     2.022996    -4.676685
  O     -6.599770    -0.251945    -1.302122
  C     -7.601727     0.268247    -0.414050
  H     -7.575457    -0.251946     0.567781
  H     -7.476628     1.362730    -0.266602
  H     -8.571655     0.073676    -0.905541
  O     -1.089370     4.876693     3.617402
  C     -0.537392     5.026268     4.936701
  H     -0.896539     4.220911     5.612882
  H      0.573381     5.030284     4.906271
  H     -0.898080     6.002887     5.305527
  O      6.484918     0.066035     1.306509
  C      7.483207     0.437590     0.343145
  H      7.470006    -0.247500    -0.531966
  H      7.342341     1.486898     0.004772
  H      8.453618     0.348141     0.863263
  O      0.449007    -4.910972    -3.753227
  C      1.425451    -5.018900    -4.802992
  H      1.284616    -4.219762    -5.562185
  H      2.457633    -4.977357    -4.393474
  H      1.256104    -6.004353    -5.272161
  O      0.701761     4.187779    -4.470178
  C      1.479177     5.384819    -4.300334
  H      1.074123     6.010112    -3.475870
  H      2.546396     5.143745    -4.105594
  H      1.396052     5.936238    -5.253743
  O     -0.734520    -4.196751     4.489720
  C      0.102763    -5.358370     4.619389
  H      0.032952    -6.003030     3.717031
  H      1.160556    -5.069770     4.800023
  H     -0.281418    -5.910548     5.495411
91
(PY)6Fe SCF Done: -3438.91719792 A.U.
  Fe    -0.012958     0.050480    -0.019865
  C      3.967919     0.956510     2.653181
  C      2.781247     0.489905     3.268715
  C      1.655701     0.248111     2.475778
  N      1.604661     0.424151     1.130411
  C      2.758512     0.890289     0.550121
  C      3.925405     1.161675     1.249913
  H      2.712472     0.313146     4.350256
  H      0.736030    -0.099103     2.957877
  H      2.720796     1.061361    -0.532858
  H      4.818182     1.536384     0.729263
  C     -3.942736    -0.485873    -2.861998
  C     -2.919329    -1.464486    -2.860330
  C     -1.803901    -1.277935    -2.038512
  N     -1.616600    -0.211889    -1.218956
  C     -2.610514     0.735241    -1.242585
  C     -3.753609     0.642613    -2.023094
  H     -2.969286    -2.364944    -3.486723
  H     -1.006958    -2.028758    -2.051986
  H     -2.455728     1.615314    -0.606258
  H     -4.513417     1.436820    -2.002746
  C     -3.208535     1.653925     3.298680
  C     -1.959180     2.300121     3.122154
  C     -1.062356     1.815777     2.177206
  N     -1.297796     0.735107     1.378371
  C     -2.498596     0.112501     1.567115
  C     -3.463676     0.518960     2.488958
  H     -1.711568     3.178389     3.735200
  H     -0.094675     2.312106     2.053842
  H     -2.688106    -0.771357     0.944534
  H     -4.397440    -0.054233     2.561325
  C      0.497906     4.576954    -1.963597
  C      0.967982     4.271122    -0.663926
  C      0.800368     2.976228    -0.168255
  N      0.203066     1.949656    -0.833801
  C     -0.245698     2.271122    -2.086185
  C     -0.123573     3.522014    -2.676493
  H      1.467634     5.016207    -0.030641
  H      1.199201     2.751710     0.826778
  H     -0.757919     1.480831    -2.644385
  H     -0.510554     3.704099    -3.689252
  C     -0.540911    -4.466163     1.918816
  C     -0.718767    -3.293561     2.693697
  C     -0.562908    -2.047035     2.101564
  N     -0.232265    -1.840369     0.789661
  C     -0.061412    -2.979859     0.064253
  C     -0.202133    -4.279247     0.557358
  H     -0.985870    -3.379973     3.756635
  H     -0.737864    -1.154877     2.711341
  H      0.233163    -2.855884    -0.983335
  H     -0.038755    -5.122320    -0.127095
  C      3.167744    -1.843429    -3.196650
  C      3.254930    -2.085601    -1.802895
  C      2.300473    -1.522157    -0.955252
  N      1.262900    -0.737743    -1.371351
  C      1.184236    -0.529903    -2.717654
  C      2.085363    -1.044042    -3.642496
  H      4.051521    -2.701051    -1.364233
  H      2.360406    -1.711799     0.124190
  H      0.345993     0.079529    -3.069413
  H      1.969951    -0.836590    -4.715888
  O      0.586179     5.759589    -2.574055
  C      1.203241     6.867400    -1.896744
  H      0.652033     7.123169    -0.966357
  H      2.266879     6.648333    -1.660966
  H      1.151149     7.717885    -2.599523
  O      5.118772     1.228402     3.272931
  C      5.223069     1.045281     4.694876
  H      4.508507     1.702636     5.235565
  H      5.048845    -0.015989     4.974740
  H      6.256487     1.330057     4.961227
  O     -0.707041    -5.638195     2.535115
  C     -0.543717    -6.860631     1.797198
  H     -1.277300    -6.925801     0.964954
  H      0.490278    -6.952296     1.400319
  H     -0.733208    -7.676236     2.517547
  O     -5.063397    -0.523639    -3.586393
  C     -5.308706    -1.635880    -4.463023
  H     -4.523701    -1.707433    -5.246423
  H     -5.364862    -2.588476    -3.893397
  H     -6.284707    -1.435412    -4.939711
  O      4.007735    -2.304530    -4.126349
  C      5.128677    -3.114645    -3.736296
  H      5.807244    -2.556723    -3.055644
  H      4.792166    -4.055270    -3.249256
  H      5.665428    -3.357760    -4.670552
  O     -4.033853     2.164077     4.215445
  C     -5.315542     1.553601     4.440217
  H     -5.937341     1.579903     3.519557
  H     -5.202699     0.505666     4.792568
  H     -5.802275     2.154827     5.228641
91
(PY)6NiQ SCF Done: -3683.39869207 A.U.
  Ni     0.003280    -0.038364    -0.054096
  C     -4.023765    -0.878759     2.735835
  C     -2.837724    -0.391644     3.344395
  C     -1.708093    -0.196958     2.542346
  N     -1.668254    -0.441328     1.215801
  C     -2.813593    -0.904286     0.633449
  C     -3.986684    -1.142652     1.342872
  H     -2.777638    -0.169134     4.417722
  H     -0.776222     0.165065     2.997703
  H     -2.752412    -1.126329    -0.441158
  H     -4.886839    -1.524416     0.840552
  C      4.148126     0.461485    -2.788345
  C      3.100758     1.411587    -2.892145
  C      1.945276     1.221279    -2.127834
  N      1.757168     0.183152    -1.283758
  C      2.766127    -0.728127    -1.191165
  C      3.951943    -0.635793    -1.908037
  H      3.167096     2.285658    -3.553364
  H      1.118933     1.941206    -2.200881
  H      2.592511    -1.570984    -0.506997
  H      4.739239    -1.396512    -1.807779
  C      3.348858    -1.255547     3.462863
  C      2.158027    -2.011819     3.306004
  C      1.231923    -1.627755     2.342083
  N      1.396365    -0.556965     1.523601
  C      2.534198     0.163307     1.677413
  C      3.526102    -0.131590     2.615246
  H      1.984962    -2.887841     3.947205
  H      0.302632    -2.197721     2.213536
  H      2.649027     1.028334     1.007575
  H      4.415793     0.509387     2.672064
  C     -0.336872    -4.859223    -1.631768
  C     -0.851041    -4.459857    -0.372625
  C     -0.712642    -3.124493     0.016522
  N     -0.107465    -2.165727    -0.723918
  C      0.383279    -2.563935    -1.929079
  C      0.294260    -3.862125    -2.418616
  H     -1.358040    -5.162179     0.302288
  H     -1.130184    -2.804826     0.981138
  H      0.887836    -1.796090    -2.530125
  H      0.707474    -4.128545    -3.401950
  C      0.148853     4.758086     1.531825
  C      0.399604     3.685509     2.427815
  C      0.378165     2.380908     1.946374
  N      0.123130     2.049230     0.653850
  C     -0.133248     3.078393    -0.191695
  C     -0.123103     4.427423     0.182533
  H      0.612761     3.899901     3.484643
  H      0.592003     1.548928     2.630396
  H     -0.366586     2.809328    -1.230960
  H     -0.338255     5.191997    -0.575674
  C     -3.243454     1.391784    -3.379126
  C     -3.384780     1.749756    -2.026935
  C     -2.409287     1.372844    -1.103765
  N     -1.248290     0.580787    -1.484862
  C     -1.111277     0.292722    -2.810475
  C     -2.029823     0.645914    -3.781609
  H     -4.247586     2.330264    -1.669626
  H     -2.456696     1.662461    -0.050581
  H     -0.206805    -0.262862    -3.092120
  H     -1.886468     0.380077    -4.838094
  O     -0.393398    -6.089345    -2.144133
  C     -1.017994    -7.147700    -1.397843
  H     -0.491962    -7.320611    -0.434442
  H     -2.090595    -6.925032    -1.211515
  H     -0.934986    -8.050731    -2.028373
  O     -5.177725    -1.116777     3.364136
  C     -5.287342    -0.872524     4.776271
  H     -4.578975    -1.509689     5.348289
  H     -5.109269     0.198795     5.011672
  H     -6.323514    -1.140597     5.049315
  O      0.188965     5.991572     2.041725
  C     -0.056112     7.123357     1.191343
  H      0.697031     7.181324     0.376145
  H     -1.079630     7.084927     0.760012
  H      0.035409     8.013520     1.838914
  O      5.305698     0.503008    -3.449405
  C      5.571356     1.580945    -4.363684
  H      4.830568     1.592800    -5.191760
  H      5.570095     2.559554    -3.837396
  H      6.577856     1.386158    -4.774644
  O     -4.085635     1.652916    -4.397680
  C     -5.300219     2.366974    -4.142968
  H     -5.934203     1.816050    -3.413702
  H     -5.082301     3.384180    -3.749083
  H     -5.823315     2.444901    -5.112499
  O      4.204338    -1.665874     4.400039
  C      5.431080    -0.947105     4.616184
  H      6.064628    -0.956098     3.703418
  H      5.229970     0.099677     4.929942
  H      5.953019    -1.480439     5.430439
91
(PY)6NiT SCF Done: -3683.52410886 A.U.
  Ni     0.013290    -0.048266    -0.014438
  C     -4.068914    -0.735342     2.784796
  C     -2.884611    -0.221260     3.370441
  C     -1.754607    -0.058630     2.561972
  N     -1.713400    -0.359696     1.246022
  C     -2.852916    -0.858792     0.691385
  C     -4.028736    -1.061263     1.403082
  H     -2.827270     0.050273     4.432833
  H     -0.823983     0.329126     2.998571
  H     -2.794940    -1.109595    -0.377800
  H     -4.926839    -1.469188     0.917613
  C      4.016925     0.183681    -2.992069
  C      3.019040     1.188277    -3.063849
  C      1.906180     1.087271    -2.222222
  N      1.714313     0.087324    -1.334985
  C      2.674085    -0.877492    -1.275742
  C      3.816835    -0.873785    -2.065539
  H      3.092020     2.036527    -3.757256
  H      1.116179     1.849529    -2.269157
  H      2.491993    -1.690943    -0.558528
  H      4.565900    -1.674871    -1.989447
  C      3.290764    -1.432962     3.489942
  C      2.034820    -2.085203     3.382035
  C      1.132148    -1.662618     2.411804
  N      1.379148    -0.648145     1.544367
  C      2.576248    -0.023412     1.655130
  C      3.553388    -0.365691     2.592839
  H      1.795072    -2.912838     4.064761
  H      0.152478    -2.149943     2.318498
  H      2.751664     0.802713     0.949916
  H      4.496648     0.196079     2.612512
  C     -0.569867    -4.868945    -1.647045
  C     -1.008235    -4.471647    -0.359195
  C     -0.827713    -3.140141     0.029007
  N     -0.251271    -2.186668    -0.737968
  C      0.167198    -2.582936    -1.969615
  C      0.032037    -3.876311    -2.462315
  H     -1.486898    -5.172240     0.337903
  H     -1.184337    -2.819287     1.018034
  H      0.652680    -1.816672    -2.589329
  H      0.387046    -4.143706    -3.467898
  C      0.624177     4.763897     1.619060
  C      0.772471     3.657862     2.494800
  C      0.597498     2.370375     1.998552
  N      0.279589     2.086524     0.707641
  C      0.136089     3.148127    -0.117673
  C      0.296200     4.482937     0.269266
  H      1.027578     3.833398     3.549745
  H      0.732724     1.508522     2.666508
  H     -0.140158     2.920904    -1.157242
  H      0.160280     5.277000    -0.477015
  C     -3.248867     1.678321    -3.379981
  C     -3.322104     2.033740    -2.008423
  C     -2.354035     1.533230    -1.134347
  N     -1.336204     0.723277    -1.513038
  C     -1.267695     0.395683    -2.828727
  C     -2.179036     0.837151    -3.782379
  H     -4.114051     2.684520    -1.614618
  H     -2.385615     1.793822    -0.065818
  H     -0.430521    -0.251003    -3.123165
  H     -2.087964     0.545317    -4.838383
  O     -0.672533    -6.095434    -2.163287
  C     -1.269338    -7.148930    -1.389055
  H     -0.693547    -7.335023    -0.456963
  H     -2.326853    -6.913144    -1.141935
  H     -1.234361    -8.049593    -2.027504
  O     -5.223932    -0.945798     3.419634
  C     -5.336558    -0.641421     4.820252
  H     -4.628603    -1.253088     5.419846
  H     -5.159655     0.439175     5.009534
  H     -6.373051    -0.898507     5.102327
  O      0.806541     5.978606     2.142377
  C      0.674740     7.142270     1.309749
  H      1.418594     7.129509     0.484170
  H     -0.352755     7.221911     0.893801
  H      0.871787     8.007847     1.967045
  O      5.131780     0.139464    -3.724287
  C      5.397012     1.172552    -4.688069
  H      4.607379     1.201760    -5.469418
  H      5.482043     2.165335    -4.196088
  H      6.363601     0.909783    -5.153514
  O     -4.099028     2.069069    -4.331769
  C     -5.210657     2.915826    -3.995602
  H     -5.884911     2.418717    -3.265463
  H     -4.862727     3.889877    -3.589191
  H     -5.756018     3.086948    -4.940755
  O      4.122013    -1.878595     4.433981
  C      5.412033    -1.266184     4.599727
  H      6.024912    -1.370846     3.678755
  H      5.312903    -0.193009     4.870545
  H      5.899512    -1.809873     5.428423
91
(PY)6Ni SCF Done: -3683.51177267 A.U.
  Ni     0.034796    -0.011681    -0.007508
  C      0.523743    -3.866411     2.676935
  C     -0.514349    -2.934154     2.936083
  C     -0.625495    -1.805513     2.122305
  N      0.212357    -1.559134     1.087203
  C      1.205384    -2.454892     0.823806
  C      1.394588    -3.599319     1.586419
  H     -1.232000    -3.070954     3.755564
  H     -1.417846    -1.063685     2.287126
  H      1.855796    -2.211909    -0.028860
  H      2.205825    -4.304710     1.356687
  C     -0.078872     3.822561    -2.765597
  C     -1.108273     2.848292    -2.838934
  C     -1.039678     1.730606    -2.005789
  N     -0.033703     1.531964    -1.120302
  C      0.951739     2.470130    -1.034264
  C      0.968364     3.607317    -1.830025
  H     -1.955792     2.944637    -3.530105
  H     -1.818434     0.956959    -2.029797
  H      1.742630     2.270905    -0.297398
  H      1.778867     4.345132    -1.745463
  C      0.337380     2.830962     3.754422
  C      1.311660     1.825328     3.514023
  C      1.184018     1.000668     2.404878
  N      0.153935     1.117104     1.521285
  C     -0.774598     2.082212     1.734574
  C     -0.731071     2.948987     2.827666
  H      2.156380     1.714289     4.208527
  H      1.922624     0.219720     2.183348
  H     -1.578777     2.148227     0.987618
  H     -1.520737     3.703810     2.938046
  C      6.030543     0.205649    -0.561600
  C      5.436655    -0.478587     0.527904
  C      4.036456    -0.542354     0.587797
  N      3.198119     0.005446    -0.314981
  C      3.785099     0.656452    -1.348810
  C      5.162642     0.784833    -1.522746
  H      6.037088    -0.956871     1.313660
  H      3.567896    -1.089116     1.427728
  H      3.107261     1.118366    -2.090142
  H      5.591213     1.321875    -2.381508
  C     -5.882078     0.087010     0.610657
  C     -5.003344     0.353406     1.692134
  C     -3.627756     0.279876     1.475006
  N     -3.053196    -0.036716     0.289297
  C     -3.900878    -0.290479    -0.727559
  C     -5.300475    -0.244440    -0.638364
  H     -5.422791     0.612270     2.675341
  H     -2.940045     0.499406     2.312404
  H     -3.440234    -0.563407    -1.695735
  H     -5.910272    -0.466258    -1.524774
  C     -0.361771    -2.889678    -3.731039
  C     -1.257777    -2.978615    -2.633711
  C     -1.101751    -2.097922    -1.562035
  N     -0.135733    -1.147417    -1.526002
  C      0.728335    -1.056652    -2.574472
  C      0.652035    -1.896121    -3.677347
  H     -2.064111    -3.722874    -2.596232
  H     -1.766236    -2.138003    -0.686508
  H      1.504982    -0.285614    -2.493500
  H      1.366387    -1.806691    -4.507988
  O      7.344968     0.355085    -0.767480
  C      8.277655    -0.208985     0.165383
  H      8.149336     0.230904     1.178290
  H      8.173971    -1.314559     0.218860
  H      9.281854     0.045339    -0.218582
  O      0.755529    -4.981671     3.369728
  C     -0.085940    -5.322924     4.485477
  H     -0.033922    -4.544153     5.276280
  H     -1.138645    -5.467433     4.160723
  H      0.310369    -6.274941     4.880939
  O     -7.193952     0.171439     0.864179
  C     -8.137793    -0.087310    -0.185000
  H     -8.015964     0.633694    -1.022407
  H     -8.040514    -1.127191    -0.565913
  H     -9.137265     0.043767     0.267089
  O     -0.007104     4.932519    -3.500364
  C     -1.030567     5.221714    -4.468768
  H     -1.077351     4.430044    -5.247010
  H     -2.021497     5.335059    -3.979086
  H     -0.740333     6.179355    -4.936192
  O     -0.384137    -3.664609    -4.815728
  C     -1.372830    -4.701646    -4.938380
  H     -1.271685    -5.447034    -4.120622
  H     -2.399107    -4.275623    -4.941557
  H     -1.176034    -5.191829    -5.908339
  O      0.512463     3.588190     4.837408
  C     -0.427516     4.632932     5.143971
  H     -0.457938     5.391536     4.332764
  H     -1.443363     4.216899     5.315995
  H     -0.061352     5.103758     6.073500
91
(PY)6Pd SCF Done: -2303.10988331 A.U.
  Pd     0.432653     0.013304     0.125528
  C     -0.109096     4.775295     1.068925
  C      0.533050     3.917214     1.997968
  C      0.663703     2.561693     1.690395
  N      0.203866     2.016473     0.537039
  C     -0.425377     2.835312    -0.355111
  C     -0.597415     4.194376    -0.131858
  H      0.932398     4.282617     2.953241
  H      1.138440     1.871823     2.402230
  H     -0.794282     2.366790    -1.278958
  H     -1.106605     4.829191    -0.870713
  C      0.834467    -4.755383    -0.841190
  C      1.796710    -3.832754    -1.325629
  C      1.644293    -2.476794    -1.030418
  N      0.613022    -1.991051    -0.296205
  C     -0.321576    -2.872700     0.163484
  C     -0.247584    -4.236833    -0.080949
  H      2.659782    -4.148939    -1.926159
  H      2.364220    -1.738157    -1.409948
  H     -1.149772    -2.451205     0.751189
  H     -1.015006    -4.923178     0.303872
  C     -2.745319    -1.235116     4.139705
  C     -2.470081     0.156343     4.164651
  C     -1.214112     0.603067     3.746579
  N     -0.227751    -0.212306     3.304574
  C     -0.495491    -1.531627     3.295876
  C     -1.717519    -2.100727     3.689925
  H     -3.240446     0.852370     4.527705
  H     -0.988498     1.683704     3.764840
  H      0.320972    -2.192312     2.950967
  H     -1.843341    -3.191767     3.662234
  C     -4.213216    -0.115709    -1.303136
  C     -3.879124     0.105207     0.058774
  C     -2.533599     0.125884     0.430632
  N     -1.525329    -0.068117    -0.455343
  C     -1.836710    -0.294278    -1.763254
  C     -3.147313    -0.318828    -2.220568
  H     -4.642048     0.265581     0.831868
  H     -2.244045     0.304933     1.477331
  H     -0.994122    -0.459403    -2.450296
  H     -3.368008    -0.496156    -3.282762
  C      5.100342     0.218878     1.460920
  C      4.071505    -0.023518     2.409975
  C      2.748079    -0.074655     1.991610
  N      2.398015     0.097169     0.684118
  C      3.368735     0.325212    -0.236893
  C      4.721035     0.395728     0.105062
  H      4.333713    -0.165901     3.468065
  H      1.910424    -0.223488     2.698767
  H      3.028453     0.417463    -1.286772
  H      5.455968     0.584848    -0.688529
  C     -0.301156     0.996224    -4.932808
  C      0.227771     1.944479    -4.022221
  C      1.171346     1.504454    -3.079324
  N      1.609455     0.236372    -2.969529
  C      1.108278    -0.656309    -3.855844
  C      0.166579    -0.339545    -4.837997
  H     -0.063806     3.003409    -4.047369
  H      1.599455     2.231122    -2.364632
  H      1.478448    -1.693077    -3.773754
  H     -0.210847    -1.094684    -5.542904
  O     -5.448288    -0.150715    -1.802662
  C     -6.580910     0.043390    -0.936618
  H     -6.624569    -0.746037    -0.156079
  H     -6.551914     1.047744    -0.462457
  H     -7.471679    -0.031786    -1.585155
  O     -0.300630     6.084423     1.223238
  C      0.172229     6.745994     2.411131
  H     -0.322392     6.336534     3.317745
  H      1.275566     6.655516     2.503501
  H     -0.101176     7.809300     2.291727
  O      6.348320     0.259990     1.928634
  C      7.444875     0.505366     1.030751
  H      7.515194    -0.292347     0.260515
  H      7.345728     1.498532     0.542625
  H      8.354745     0.492647     1.656688
  O      0.851567    -6.072523    -1.038740
  C      1.918125    -6.673210    -1.796035
  H      1.932844    -6.286521    -2.837443
  H      2.900240    -6.496044    -1.307970
  H      1.703928    -7.756530    -1.809326
  O     -1.214285     1.249729    -5.882145
  C     -1.672741     2.593918    -6.080657
  H     -2.196603     2.979593    -5.178295
  H     -0.831473     3.270920    -6.343929
  H     -2.384125     2.551140    -6.924931
  O     -3.964596    -1.617092     4.548519
  C     -4.275383    -3.014797     4.632899
  H     -4.234548    -3.499788     3.632642
  H     -3.586865    -3.538131     5.331020
  H     -5.306458    -3.074115     5.025483
91
(PY)6Zn SCF Done: -3954.54281548 A.U.
  Zn     0.014336    -0.051102    -0.014219
  C     -4.106405    -0.746733     2.803906
  C     -2.936897    -0.196812     3.387842
  C     -1.800752    -0.042112     2.586557
  N     -1.741016    -0.383432     1.281126
  C     -2.865588    -0.915647     0.729346
  C     -4.047071    -1.113932     1.432896
  H     -2.897393     0.107530     4.442118
  H     -0.879348     0.374200     3.019282
  H     -2.789763    -1.196370    -0.332215
  H     -4.934521    -1.549286     0.951695
  C      4.054128     0.088714    -3.021547
  C      3.039915     1.071002    -3.155787
  C      1.921916     0.994192    -2.318561
  N      1.740524     0.038598    -1.381607
  C      2.715796    -0.903296    -1.262111
  C      3.865995    -0.921663    -2.040921
  H      3.105649     1.881832    -3.893299
  H      1.117464     1.738761    -2.409804
  H      2.539759    -1.678934    -0.501385
  H      4.629809    -1.702559    -1.916828
  C      3.393126    -1.162994     3.547923
  C      2.159334    -1.863005     3.488598
  C      1.229104    -1.512691     2.515716
  N      1.428815    -0.527142     1.603674
  C      2.604969     0.140375     1.666570
  C      3.607871    -0.127905     2.601174
  H      1.960154    -2.668229     4.210057
  H      0.265036    -2.037368     2.455264
  H      2.740541     0.938884     0.920520
  H      4.532850     0.463467     2.582071
  C     -0.471852    -4.982565    -1.452691
  C     -0.889887    -4.548557    -0.169610
  C     -0.739858    -3.197740     0.160841
  N     -0.211438    -2.258965    -0.657212
  C      0.188046    -2.691499    -1.882973
  C      0.079597    -4.006520    -2.322385
  H     -1.329173    -5.235996     0.565512
  H     -1.080927    -2.845381     1.145717
  H      0.634733    -1.933655    -2.542608
  H      0.416381    -4.304815    -3.325569
  C      0.524844     4.881986     1.432822
  C      0.657940     3.818714     2.362777
  C      0.513130     2.508448     1.918710
  N      0.238960     2.163373     0.632856
  C      0.109767     3.185089    -0.243284
  C      0.242986     4.538172     0.086877
  H      0.877458     4.046315     3.415808
  H      0.637194     1.676311     2.626921
  H     -0.131736     2.904950    -1.279635
  H      0.122574     5.297637    -0.697179
  C     -3.353121     1.510853    -3.416247
  C     -3.406886     1.920201    -2.058499
  C     -2.406937     1.479201    -1.188250
  N     -1.378119     0.680700    -1.557798
  C     -1.330056     0.299250    -2.859949
  C     -2.272444     0.678702    -3.810008
  H     -4.207325     2.566417    -1.674511
  H     -2.420921     1.778980    -0.128718
  H     -0.483281    -0.341243    -3.144474
  H     -2.199217     0.346577    -4.855439
  O     -0.550507    -6.231204    -1.918213
  C     -1.095264    -7.270319    -1.088476
  H     -0.490638    -7.403014    -0.165532
  H     -2.152764    -7.056115    -0.822314
  H     -1.049465    -8.193967    -1.692503
  O     -5.265196    -0.955297     3.432051
  C     -5.399213    -0.611053     4.821619
  H     -4.689601    -1.193813     5.447408
  H     -5.240689     0.477257     4.980389
  H     -6.435123    -0.875405     5.099063
  O      0.676951     6.121313     1.906575
  C      0.559134     7.244851     1.018911
  H      1.329030     7.204745     0.218440
  H     -0.455258     7.293312     0.567447
  H      0.725468     8.141281     1.642514
  O      5.175737     0.025320    -3.741559
  C      5.431579     1.008764    -4.758500
  H      4.648365     0.981172    -5.546281
  H      5.495329     2.028264    -4.321016
  H      6.406528     0.737864    -5.201283
  O     -4.232581     1.842486    -4.363515
  C     -5.356020     2.678060    -4.038359
  H     -6.003994     2.196638    -3.274714
  H     -5.021799     3.675121    -3.679101
  H     -5.924005     2.798462    -4.977986
  O      4.252053    -1.538182     4.497515
  C      5.521553    -0.874447     4.619174
  H      6.127034    -0.998691     3.695771
  H      5.387529     0.205556     4.843689
  H      6.037363    -1.363542     5.464564
29
(EPHEN)CoQ SCF Done: -2089.90658436 A.U.
  Co     2.795721    -1.036283    -0.000227
  C      0.554840     3.072938     0.000424
  C      1.965781     3.094288     0.000259
  C     -0.146931     1.834930     0.000093
  C      2.744767     1.907763    -0.000037
  C      0.641733     0.652603    -0.000139
  C      2.068255     0.676261    -0.000160
  C     -1.572614     1.640800     0.000047
  C     -2.189538     0.308923     0.000095
  C     -1.333042    -0.884473     0.000192
  C      0.071677    -0.643397    -0.000090
  H      0.027434     4.041137     0.000944
  H      2.484948     4.066068     0.000441
  H      3.844202     1.984464    -0.000132
  C     -1.714641    -2.253715     0.000542
  C      1.049731    -1.688467    -0.000150
  C      0.646896    -3.029004     0.000138
  C     -0.746054    -3.283898     0.000520
  H     -2.765667    -2.561121     0.000874
  H      1.355968    -3.872668     0.000080
  H     -1.090089    -4.330696     0.000817
  O     -2.455604     2.641508     0.000207
  H     -2.055342     3.536389    -0.002109
  N     -3.535632     0.315442    -0.000144
  H     -3.946105     1.260375    -0.000210
  C     -4.489544    -0.787093    -0.000586
  H     -5.509856    -0.363816    -0.001358
  H     -4.371165    -1.415879    -0.908250
  H     -4.372435    -1.415527     0.907502
29
(EPHEN)Co SCF Done: -2089.90956504 A.U.
  Co     2.796424    -1.051441    -0.000138
  C      0.536380     3.106157     0.000066
  C      1.929927     3.132836     0.000155
  C     -0.145821     1.845124    -0.000006
  C      2.712175     1.933665     0.000166
  C      0.649084     0.657091     0.000003
  C      2.067546     0.690881     0.000064
  C     -1.552618     1.648163    -0.000078
  C     -2.177914     0.292285    -0.000022
  C     -1.319948    -0.896397     0.000016
  C      0.080289    -0.650840    -0.000018
  H     -0.009168     4.063883     0.000095
  H      2.453832     4.101536     0.000250
  H      3.811182     2.022934     0.000274
  C     -1.716973    -2.264379     0.000090
  C      1.053820    -1.685598     0.000028
  C      0.629996    -3.033751     0.000102
  C     -0.754420    -3.299535     0.000129
  H     -2.770252    -2.563729     0.000143
  H      1.342916    -3.874868     0.000119
  H     -1.099924    -4.345319     0.000180
  O     -2.446403     2.630550    -0.000168
  H     -2.055510     3.531923    -0.000089
  N     -3.512784     0.311296     0.000011
  H     -3.917906     1.260686    -0.000059
  C     -4.474834    -0.783796    -0.000010
  H     -5.492958    -0.355780    -0.000113
  H     -4.352446    -1.413695    -0.907018
  H     -4.352637    -1.413586     0.907098
29
(EPHEN)CuQ SCF Done: -2347.59387442 A.U.
  Cu     2.821679    -1.002215     0.038369
  C      0.415182     3.092572    -0.034221
  C      1.828265     3.212544    -0.015609
  C     -0.204991     1.821948    -0.024757
  C      2.663211     2.072253     0.013070
  C      0.644949     0.659087     0.000495
  C      2.082463     0.797101     0.018593
  C     -1.628617     1.618790    -0.030843
  C     -2.224758     0.288917    -0.006799
  C     -1.342137    -0.880974    -0.024004
  C      0.089633    -0.654643    -0.001857
  H     -0.173194     4.025032    -0.055280
  H      2.279621     4.218109    -0.023867
  H      3.756643     2.205217     0.028250
  C     -1.763461    -2.226740    -0.079368
  C      1.025700    -1.761044    -0.001093
  C      0.564244    -3.074219    -0.038740
  C     -0.831482    -3.297569    -0.086546
  H     -2.823702    -2.492921    -0.129595
  H      1.252947    -3.933881    -0.038946
  H     -1.214294    -4.330422    -0.131002
  O     -2.519223     2.610881    -0.042441
  H     -2.132366     3.511789    -0.051555
  N     -3.571302     0.277682     0.035408
  H     -3.986838     1.220446     0.017791
  C     -4.527997    -0.819075     0.128577
  H     -5.535978    -0.386974     0.262410
  H     -4.533948    -1.427839    -0.801256
  H     -4.305927    -1.468846     1.000611
29
(EPHEN)Cu SCF Done: -2347.61689100 A.U.
  Cu     2.789634    -1.029007     0.114781
  C      0.471430     3.124672    -0.079242
  C      1.859777     3.202160    -0.076207
  C     -0.179843     1.846770    -0.015692
  C      2.661199     2.020609     0.039140
  C      0.629490     0.665526     0.035360
  C      2.031309     0.779133     0.055851
  C     -1.585165     1.645263    -0.079083
  C     -2.205564     0.289327    -0.004807
  C     -1.351446    -0.893264    -0.065854
  C      0.056865    -0.656831    -0.013686
  H     -0.103921     4.064451    -0.120149
  H      2.360030     4.182760    -0.108924
  H      3.753677     2.127350     0.144630
  C     -1.779449    -2.250753    -0.168703
  C      0.965611    -1.732451    -0.037792
  C      0.547327    -3.053075    -0.194507
  C     -0.849650    -3.300131    -0.213566
  H     -2.838333    -2.513622    -0.260729
  H      1.251457    -3.894172    -0.302394
  H     -1.206021    -4.339136    -0.297490
  O     -2.477903     2.616786    -0.199733
  H     -2.096233     3.522843    -0.199162
  N     -3.531410     0.310844     0.152440
  H     -3.936071     1.260056     0.168496
  C     -4.489122    -0.775691     0.327788
  H     -5.452488    -0.341359     0.650164
  H     -4.650193    -1.318908    -0.628609
  H     -4.134803    -1.486845     1.102326
29
(EPHEN)FeN SCF Done: -1970.70074250 A.U.
  Fe     2.769094    -1.202132     0.489028
  C      0.650182     3.041238    -0.239723
  C      2.085832     3.080460    -0.297248
  C     -0.031371     1.815390    -0.134349
  C      2.851513     1.897737    -0.219258
  C      0.743489     0.593376    -0.144353
  C      2.203528     0.650375    -0.122749
  C     -1.465504     1.688593    -0.020653
  C     -2.133629     0.397314     0.024028
  C     -1.338287    -0.817537    -0.165785
  C      0.114012    -0.673487    -0.158893
  H      0.113169     4.002118    -0.300856
  H      2.590464     4.054059    -0.402107
  H      3.951611     1.966696    -0.234349
  C     -1.850174    -2.100841    -0.432813
  C      0.977505    -1.854603    -0.171240
  C      0.416306    -3.117853    -0.378469
  C     -0.988822    -3.231892    -0.560627
  H     -2.922770    -2.267332    -0.584975
  H      1.040270    -4.026177    -0.412782
  H     -1.429565    -4.215049    -0.790918
  O     -2.287425     2.730662     0.100941
  H     -1.837823     3.602446     0.126632
  N     -3.460069     0.441173     0.260361
  H     -3.840063     1.398615     0.306051
  C     -4.417782    -0.622899     0.539035
  H     -5.279940    -0.180470     1.072149
  H     -4.798341    -1.078539    -0.402048
  H     -3.964353    -1.406663     1.177028
29
(EPHEN)FeQ SCF Done: -1970.83725270 A.U.
  Fe     2.772362    -1.142781    -0.000173
  C      0.674166     3.050239     0.000321
  C      2.079230     3.060438     0.000395
  C     -0.046190     1.818607    -0.000039
  C      2.831758     1.857814     0.000162
  C      0.712151     0.615940    -0.000115
  C      2.138977     0.635594    -0.000057
  C     -1.476644     1.676868    -0.000172
  C     -2.141090     0.371604    -0.000019
  C     -1.326696    -0.849940     0.000101
  C      0.087419    -0.673874    -0.000052
  H      0.153737     4.022410     0.000739
  H      2.612199     4.024305     0.000664
  H      3.932801     1.909930     0.000214
  C     -1.787333    -2.199181     0.000270
  C      0.991760    -1.782164    -0.000075
  C      0.512535    -3.098116     0.000046
  C     -0.889751    -3.284230     0.000207
  H     -2.855707    -2.437761     0.000384
  H      1.180434    -3.974962     0.000001
  H     -1.292760    -4.309377     0.000318
  O     -2.320147     2.711194    -0.000157
  H     -1.884687     3.589538    -0.002148
  N     -3.486437     0.430914    -0.000158
  H     -3.854823     1.393150    -0.000462
  C     -4.493428    -0.623993     0.000120
  H     -5.491066    -0.149660     0.000483
  H     -4.408575    -1.257373    -0.907946
  H     -4.407926    -1.257470     0.908043
29
(EPHEN)FeS SCF Done: -1970.81078016 A.U.
  Fe     2.719349    -1.267597     0.089660
  C      0.771543     3.022321    -0.078587
  C      2.175034     3.054797    -0.027612
  C      0.056086     1.789289    -0.058507
  C      2.913501     1.856112     0.042564
  C      0.799044     0.565733     0.002845
  C      2.242593     0.616349     0.052586
  C     -1.377511     1.719373    -0.076945
  C     -2.094172     0.454748    -0.020861
  C     -1.328931    -0.793051    -0.056546
  C      0.103602    -0.720476    -0.008190
  H      0.240996     3.987774    -0.133559
  H      2.698592     4.023607    -0.042781
  H      4.013415     1.899316     0.084982
  C     -1.912993    -2.087489    -0.177899
  C      0.887832    -1.935197    -0.003734
  C      0.266205    -3.193526    -0.082073
  C     -1.135455    -3.259517    -0.188532
  H     -2.995490    -2.203772    -0.292391
  H      0.859551    -4.121594    -0.077212
  H     -1.634489    -4.236731    -0.284440
  O     -2.170890     2.792213    -0.105915
  H     -1.695656     3.649501    -0.121188
  N     -3.434285     0.571886     0.075099
  H     -3.758752     1.548925     0.028957
  C     -4.484224    -0.414960     0.303474
  H     -5.400788     0.123507     0.606587
  H     -4.714524    -0.983925    -0.623772
  H     -4.201732    -1.117027     1.113384
29
(EPHEN)FeT SCF Done: -1970.83828946 A.U.
  Fe     2.816828    -1.108452     0.108823
  C      0.610316     3.077709    -0.041055
  C      2.005495     3.098691    -0.081220
  C     -0.092020     1.827827    -0.000683
  C      2.768875     1.892734    -0.077240
  C      0.683259     0.634988     0.008230
  C      2.104464     0.657270    -0.017894
  C     -1.510732     1.661437     0.002793
  C     -2.155012     0.326398     0.015593
  C     -1.317392    -0.875179    -0.012055
  C      0.089989    -0.662934     0.001198
  H      0.075296     4.041971    -0.049047
  H      2.534202     4.063959    -0.115671
  H      3.869259     1.963046    -0.104073
  C     -1.745961    -2.234809    -0.084487
  C      1.034014    -1.728166    -0.032498
  C      0.578960    -3.058463    -0.115373
  C     -0.815262    -3.289959    -0.135632
  H     -2.806875    -2.503423    -0.118079
  H      1.269904    -3.917044    -0.153511
  H     -1.186019    -4.325261    -0.194766
  O     -2.381604     2.666841    -0.012081
  H     -1.971831     3.558764    -0.007819
  N     -3.494973     0.365098     0.048365
  H     -3.885515     1.319259     0.036844
  C     -4.473195    -0.713301     0.111838
  H     -5.476679    -0.267624     0.232536
  H     -4.465222    -1.311940    -0.824682
  H     -4.271174    -1.377826     0.977890
29
(EPHEN)Fe SCF Done: -2004.15100808 A.U.
  Fe     2.734657    -1.074212     0.227604
  C      0.608801     3.053273    -0.124929
  C      2.001520     3.035359    -0.200369
  C     -0.099497     1.816245    -0.016944
  C      2.709690     1.811661    -0.131187
  C      0.682957     0.632211     0.033766
  N      2.059214     0.632677    -0.009697
  C     -1.522999     1.651020     0.009845
  C     -2.158436     0.344437     0.030320
  C     -1.320796    -0.856128    -0.045441
  C      0.087192    -0.660328     0.012113
  H      0.086771     4.022439    -0.168012
  H      2.571789     3.970749    -0.301734
  H      3.811252     1.784493    -0.150928
  C     -1.749797    -2.203412    -0.228371
  N      1.008995    -1.685401    -0.044109
  C      0.571332    -2.954528    -0.204488
  C     -0.804165    -3.232063    -0.321398
  H     -2.809012    -2.463533    -0.324164
  H      1.328517    -3.755181    -0.233339
  H     -1.125569    -4.272570    -0.477168
  O     -2.386778     2.675077    -0.000372
  H     -1.966847     3.559239     0.027930
  N     -3.507522     0.359076     0.096316
  H     -3.910634     1.305072     0.068192
  C     -4.461344    -0.729749     0.258882
  H     -5.439470    -0.294732     0.534115
  H     -4.598895    -1.299873    -0.686290
  H     -4.146312    -1.419661     1.068294
44
(EPHEN)(PY)CoQ SCF Done: -2485.95702328 A.U.
  Co    -0.965039     0.729873    -0.367562
  C      3.209809     2.949855     0.280706
  C      2.075989     3.744965     0.139945
  C      3.104661     1.529474     0.170188
  C      0.823104     3.133763    -0.100256
  C      1.800695     1.000110    -0.085580
  N      0.691476     1.798517    -0.204110
  C      4.200961     0.621675     0.289810
  C      4.041074    -0.800959     0.158509
  C      2.713782    -1.328816    -0.151677
  C      1.613236    -0.412142    -0.244675
  H      4.177795     3.440933     0.472993
  H      2.138534     4.840195     0.216442
  H     -0.093569     3.735614    -0.202301
  C      2.399337    -2.695457    -0.407146
  N      0.329039    -0.816648    -0.516218
  C      0.071042    -2.112809    -0.742707
  C      1.091581    -3.083723    -0.704488
  H      3.176028    -3.466247    -0.390367
  H     -0.975543    -2.378702    -0.962591
  H      0.851964    -4.137192    -0.909368
  C     -5.167421     0.504589    -0.522052
  C     -3.829992     0.820239    -0.735967
  C     -5.491349    -0.486664     0.447661
  N     -2.801787     0.222746    -0.064338
  C     -3.115235    -0.732528     0.868840
  C     -4.417081    -1.108699     1.149186
  H     -2.267304    -1.197194     1.396878
  H     -4.639587    -1.877760     1.902928
  O      5.471230     1.014038     0.528327
  H      5.571176     1.979659     0.636723
  N      5.175314    -1.529941     0.324169
  H      6.005727    -0.948537     0.483905
  C      5.391301    -2.967797     0.369260
  H      6.431885    -3.149505     0.694526
  H      4.716750    -3.459893     1.101223
  H      5.265579    -3.441937    -0.628630
  H     -3.555347     1.586147    -1.479838
  H     -5.939497     1.025728    -1.103808
  O     -6.712464    -0.887292     0.759895
  C     -7.869642    -0.314414     0.109038
  H     -7.929373     0.775928     0.308342
  H     -7.840979    -0.511930    -0.982951
  H     -8.741718    -0.822527     0.556211
44
(EPHEN)(PY)Co SCF Done: -2485.95226257 A.U.
  Co    -0.894261     0.944290     0.058969
  C      3.438424     2.838899    -0.000699
  C      2.351658     3.708002     0.023633
  C      3.216293     1.425930     0.029437
  C      1.032259     3.192498     0.089927
  C      1.856477     1.001163     0.061706
  N      0.796209     1.868866     0.084761
  C      4.228496     0.418554    -0.020850
  C      3.920677    -0.985583    -0.068328
  C      2.520069    -1.403444    -0.007777
  C      1.519891    -0.382126     0.043185
  H      4.454945     3.261263    -0.050500
  H      2.500289     4.797501     0.002243
  H      0.158903     3.860822     0.156469
  C      2.031318    -2.741255     0.054505
  N      0.169499    -0.644938     0.089540
  C     -0.258429    -1.918618     0.088951
  C      0.658183    -2.990104     0.108683
  H      2.714829    -3.596235     0.070617
  H     -1.346202    -2.081316     0.081893
  H      0.278000    -4.020715     0.160955
  C     -4.856168     0.186309    -1.007917
  C     -3.500057     0.499917    -1.016152
  C     -5.422821    -0.381969     0.167751
  N     -2.681825     0.298560     0.057272
  C     -3.221826    -0.266594     1.183908
  C     -4.559736    -0.609747     1.279663
  H     -2.533518    -0.433764     2.028643
  H     -4.969864    -1.051610     2.199332
  O      5.549896     0.696351    -0.069530
  H      5.754826     1.641933     0.066483
  N      4.993238    -1.816660    -0.141293
  H      5.890853    -1.323570    -0.075373
  C      5.069575    -3.249353    -0.382021
  H      6.120089    -3.505139    -0.612453
  H      4.771143    -3.842531     0.510348
  H      4.448578    -3.549316    -1.251624
  H     -3.036993     0.934636    -1.917716
  H     -5.454784     0.383481    -1.907307
  O     -6.690242    -0.729575     0.321731
  C     -7.645115    -0.535483    -0.746099
  H     -7.727347     0.540792    -1.005513
  H     -7.360925    -1.132270    -1.637990
  H     -8.609848    -0.896780    -0.349270
44
(EPHEN)(PY)CuQ SCF Done: -2743.61966697 A.U.
  Cu    -0.910168     0.756400     0.034770
  C      3.307286     2.914390    -0.019035
  C      2.143514     3.731379     0.002014
  C      3.155741     1.511527    -0.023270
  C      0.885466     3.137419     0.017571
  C      1.835599     0.961163    -0.006881
  N      0.718358     1.777145     0.012564
  C      4.233838     0.562860    -0.042433
  C      4.029310    -0.880422    -0.045245
  C      2.664827    -1.413568    -0.025776
  C      1.608072    -0.436717    -0.008058
  H      4.296659     3.399184    -0.030690
  H      2.224200     4.827281     0.006830
  H     -0.034024     3.743628     0.035090
  C      2.284877    -2.770393    -0.021374
  N      0.274879    -0.817986     0.010691
  C     -0.063028    -2.128382     0.013483
  C      0.909704    -3.126339    -0.001383
  H      3.021466    -3.578386    -0.032422
  H     -1.139253    -2.361621     0.028326
  H      0.605002    -4.182247     0.001766
  C     -4.886783    -0.025067    -1.031130
  C     -3.526584     0.263697    -1.037523
  C     -5.516867    -0.327025     0.210983
  N     -2.767739     0.292837     0.097216
  C     -3.364977    -0.023592     1.289736
  C     -4.711993    -0.327478     1.388980
  H     -2.721215    -0.010398     2.183189
  H     -5.174401    -0.559652     2.359337
  O      5.518954     0.933419    -0.059945
  H      5.639356     1.906384    -0.057927
  N      5.167115    -1.603907    -0.066862
  H      6.017618    -1.023935    -0.076883
  C      5.388690    -3.043715    -0.079822
  H      6.478001    -3.225618    -0.104041
  H      4.974443    -3.520754     0.833071
  H      4.935598    -3.510061    -0.979594
  H     -3.010735     0.497305    -1.982519
  H     -5.441820    -0.009739    -1.978773
  O     -6.795925    -0.618926     0.371966
  C     -7.704894    -0.646852    -0.753179
  H     -7.751881     0.350274    -1.238802
  H     -7.396256    -1.424208    -1.482871
  H     -8.691186    -0.902906    -0.328780
44
(EPHEN)(PY)Cu SCF Done: -2743.68485322 A.U.
  Cu    -0.988776     0.207478     0.082381
  C      2.863011     3.092412     0.028068
  C      1.607762     3.692252     0.048464
  C      2.966583     1.668636     0.039061
  C      0.452233     2.875910     0.101810
  C      1.746429     0.928963     0.050978
  N      0.527938     1.536078     0.082513
  C      4.202659     0.945507    -0.017773
  C      4.253934    -0.492892    -0.072625
  C      3.001112    -1.245770    -0.002997
  C      1.768405    -0.519521     0.031319
  H      3.757689     3.735855     0.000883
  H      1.501593     4.786905     0.040930
  H     -0.555525     3.314449     0.172542
  C      2.889765    -2.663652     0.091500
  N      0.551870    -1.133181     0.078583
  C      0.476191    -2.470074     0.108528
  C      1.635702    -3.271778     0.152965
  H      3.778380    -3.301726     0.132049
  H     -0.533672    -2.910323     0.108546
  H      1.544240    -4.365015     0.230941
  C     -5.029845     0.032681    -1.065987
  C     -3.643250     0.154750    -1.037609
  C     -5.717166    -0.252905     0.146428
  N     -2.900141     0.016134     0.097851
  C     -3.564334    -0.263507     1.263349
  C     -4.941270    -0.401610     1.331251
  H     -2.946415    -0.374506     2.167919
  H     -5.445803    -0.622821     2.282853
  O      5.405649     1.544847    -0.074240
  H      5.367055     2.517267     0.024077
  N      5.497766    -1.024415    -0.171936
  H      6.243974    -0.320453    -0.110356
  C      5.938593    -2.385594    -0.442491
  H      7.005309    -2.351219    -0.730762
  H      5.854998    -3.035889     0.455933
  H      5.368026    -2.834602    -1.280797
  H     -3.089628     0.377284    -1.963322
  H     -5.558712     0.161139    -2.019874
  O     -7.029049    -0.396009     0.274320
  C     -7.900432    -0.263972    -0.868918
  H     -7.823754     0.754535    -1.304445
  H     -7.662426    -1.032626    -1.634042
  H     -8.922141    -0.427158    -0.483754
44
(EPHEN)(PY)FeQ SCF Done: -2366.89085255 A.U.
  Fe    -0.986006     0.060645    -0.120961
  C      2.739860     3.114987    -0.052362
  C      1.470624     3.671105    -0.161413
  C      2.900873     1.694061    -0.025141
  C      0.340529     2.820430    -0.229280
  C      1.706182     0.908695    -0.112866
  N      0.459530     1.482030    -0.200274
  C      4.156302     1.025320     0.078878
  C      4.267038    -0.404899     0.094678
  C      3.050611    -1.198528    -0.061945
  C      1.784895    -0.521137    -0.131502
  H      3.608814     3.790364     0.006973
  H      1.329826     4.761359    -0.189818
  H     -0.679533     3.230290    -0.297522
  C      3.001980    -2.615530    -0.193856
  N      0.590189    -1.198813    -0.247311
  C      0.586505    -2.540401    -0.346152
  C      1.782591    -3.280605    -0.342522
  H      3.919771    -3.211897    -0.197035
  H     -0.395851    -3.032449    -0.429500
  H      1.748206    -4.374393    -0.449458
  C     -5.151474    -0.161704    -0.916870
  C     -3.766034    -0.091887    -1.012646
  C     -5.750820    -0.179234     0.374940
  N     -2.940321    -0.038668     0.074143
  C     -3.519953    -0.055788     1.318643
  C     -4.888844    -0.123874     1.508798
  H     -2.838478    -0.011982     2.184227
  H     -5.323786    -0.135994     2.518661
  O      5.340388     1.672236     0.168539
  H      5.254530     2.644916     0.181341
  N      5.528226    -0.892491     0.233984
  H      6.242039    -0.155923     0.253163
  C      6.010508    -2.247753     0.451256
  H      7.070744    -2.190711     0.759154
  H      5.449363    -2.755405     1.263557
  H      5.966001    -2.865555    -0.472547
  H     -3.280638    -0.077046    -2.002478
  H     -5.749401    -0.201408    -1.837218
  O     -7.048622    -0.242798     0.619960
  C     -8.005072    -0.302621    -0.462603
  H     -7.939276     0.608890    -1.092734
  H     -7.845253    -1.214549    -1.075050
  H     -8.996244    -0.349018     0.021268
44
(EPHEN)(PY)FeS SCF Done: -2366.84154197 A.U.
  Fe    -0.957158     0.058853     0.048164
  C      2.722049     3.120721    -0.030941
  C      1.414775     3.683937    -0.008797
  C      2.865803     1.716891    -0.028978
  C      0.312134     2.844817     0.013830
  C      1.691125     0.894562    -0.004803
  N      0.419835     1.470482     0.015999
  C      4.130147     1.039601    -0.049488
  C      4.254865    -0.408306    -0.046577
  C      3.041944    -1.226368    -0.019800
  C      1.781055    -0.523239    -0.000435
  H      3.590314     3.798793    -0.048657
  H      1.271332     4.773386    -0.009092
  H     -0.713022     3.246735     0.031754
  C      2.999619    -2.633432    -0.010152
  N      0.566322    -1.216501     0.025142
  C      0.574468    -2.578215     0.033288
  C      1.753517    -3.312994     0.016807
  H      3.910654    -3.237332    -0.022217
  H     -0.410094    -3.072680     0.054343
  H      1.715596    -4.411127     0.024918
  C     -5.056238    -0.154534    -1.042232
  C     -3.667514    -0.088799    -1.039715
  C     -5.744822    -0.183573     0.204367
  N     -2.921041    -0.050577     0.103978
  C     -3.585924    -0.078400     1.305021
  C     -4.964893    -0.143582     1.396958
  H     -2.965479    -0.045774     2.215619
  H     -5.469862    -0.164281     2.373553
  O      5.299127     1.691799    -0.073546
  H      5.196256     2.666466    -0.075229
  N      5.527218    -0.858122    -0.069848
  H      6.222692    -0.099604    -0.084839
  C      6.074328    -2.207928    -0.078220
  H      7.176188    -2.133436    -0.105240
  H      5.784581    -2.764766     0.837690
  H      5.740286    -2.771224    -0.974796
  H     -3.113228    -0.064775    -1.992590
  H     -5.587952    -0.181849    -2.002776
  O     -7.056522    -0.244875     0.356680
  C     -7.935301    -0.288147    -0.790810
  H     -7.821250     0.629751    -1.404510
  H     -7.736921    -1.194386    -1.400366
  H     -8.957999    -0.334503    -0.377756
44
(EPHEN)(PY)FeT SCF Done: -2366.87855489 A.U.
  Fe    -0.903346     0.962161     0.119465
  C      3.468603     2.831407    -0.030488
  C      2.386247     3.707009     0.008865
  C      3.244331     1.418874     0.007288
  C      1.065203     3.200874     0.094624
  C      1.880456     1.001917     0.063070
  N      0.823145     1.876743     0.100307
  C      4.248749     0.407065    -0.051724
  C      3.933304    -0.994683    -0.088665
  C      2.531344    -1.402708    -0.007788
  C      1.537448    -0.372939     0.053465
  H      4.485715     3.249731    -0.098690
  H      2.541752     4.795399    -0.018652
  H      0.195991     3.874293     0.167004
  C      2.030899    -2.734585     0.062028
  N      0.183180    -0.627451     0.116670
  C     -0.254996    -1.900374     0.129211
  C      0.655176    -2.975202     0.135339
  H      2.707697    -3.595129     0.068127
  H     -1.343933    -2.055819     0.140953
  H      0.270694    -4.003908     0.192374
  C     -4.881328     0.232908    -1.006234
  C     -3.532063     0.571041    -0.967518
  C     -5.466320    -0.387077     0.133670
  N     -2.733462     0.342164     0.116872
  C     -3.295520    -0.264818     1.212771
  C     -4.627626    -0.635537     1.260993
  H     -2.629017    -0.442097     2.072918
  H     -5.053978    -1.111749     2.155849
  O      5.573329     0.676524    -0.119493
  H      5.785630     1.619130     0.022859
  N      4.999584    -1.833450    -0.172930
  H      5.900610    -1.345164    -0.128753
  C      5.060509    -3.268899    -0.398942
  H      6.107250    -3.537650    -0.631773
  H      4.761004    -3.851253     0.500207
  H      4.433874    -3.573161    -1.263398
  H     -3.056955     1.049504    -1.840655
  H     -5.461400     0.453993    -1.912181
  O     -6.729829    -0.760873     0.244170
  C     -7.663727    -0.545618    -0.838838
  H     -7.760440     0.537802    -1.060422
  H     -7.346780    -1.104077    -1.744331
  H     -8.629974    -0.939208    -0.478141
44
(EPHEN)(PY)Fe SCF Done: -2366.84009463 a.u.
  Fe    -0.853981     1.085574     0.328476
  C      3.507889     2.734527    -0.432282
  C      2.498123     3.674033    -0.225636
  C      3.199325     1.345037    -0.312963
  C      1.179216     3.252796     0.066843
  C      1.848443     1.013301    -0.015041
  N      0.853267     1.945784     0.159961
  C      4.126805     0.261820    -0.435444
  C      3.750959    -1.113594    -0.203452
  C      2.385715    -1.411663     0.230853
  C      1.456214    -0.330592     0.241220
  H      4.525949     3.086754    -0.663371
  H      2.711435     4.750991    -0.291223
  H      0.366218     3.982360     0.210718
  C      1.892886    -2.656008     0.720347
  N      0.130472    -0.459470     0.610117
  C     -0.306122    -1.657021     1.062019
  C      0.565233    -2.758952     1.150191
  H      2.537388    -3.537355     0.801404
  H     -1.366650    -1.723563     1.343937
  H      0.182977    -3.708827     1.551687
  C     -4.341994    -0.823941    -0.979431
  C     -3.013046    -0.492872    -0.728998
  C     -5.361654    -0.213690    -0.195584
  N     -2.633815     0.404868     0.226700
  C     -3.616186     0.978556     0.995059
  C     -4.962009     0.704544     0.818489
  H     -3.285151     1.681185     1.779083
  H     -5.727448     1.180348     1.448507
  O      5.423008     0.431312    -0.756613
  H      5.660659     1.361003    -0.945721
  N      4.735502    -2.027053    -0.387871
  H      5.647760    -1.608601    -0.605583
  C      4.679652    -3.480846    -0.409340
  H      5.597602    -3.856064    -0.898222
  H      4.644742    -3.912830     0.615200
  H      3.806597    -3.840041    -0.991490
  H     -2.199194    -0.957117    -1.310311
  H     -4.572820    -1.548347    -1.771908
  O     -6.662310    -0.431514    -0.317332
  C     -7.166954    -1.344983    -1.315531
  H     -6.892113    -1.002096    -2.335170
  H     -6.787874    -2.372659    -1.133854
  H     -8.265119    -1.330057    -1.202769
44
(EPHEN)(PY)NiQ SCF Done: -2611.45647130 A.U.
  Ni    -0.904786     0.496507    -0.976874
  C      2.803358     3.040039     0.469119
  C      1.584025     3.738917     0.251563
  C      2.826953     1.637662     0.302445
  C      0.448100     3.036087    -0.130060
  C      1.620431     0.966422    -0.070720
  N      0.450682     1.674075    -0.306178
  C      3.986370     0.810284     0.484634
  C      3.970746    -0.635999     0.309230
  C      2.714613    -1.300335    -0.043412
  C      1.572283    -0.446354    -0.233009
  H      3.696612     3.611074     0.768987
  H      1.529152     4.828529     0.383431
  H     -0.510684     3.546382    -0.310566
  C      2.513620    -2.686752    -0.205628
  N      0.338636    -0.957104    -0.612689
  C      0.183037    -2.294053    -0.772354
  C      1.235211    -3.184209    -0.566361
  H      3.320694    -3.409253    -0.056678
  H     -0.819554    -2.637565    -1.074401
  H      1.070807    -4.263402    -0.692682
  C     -5.046498     0.412454    -0.449653
  C     -3.753240     0.668414    -0.891978
  C     -5.231633    -0.470775     0.652728
  N     -2.650751     0.097890    -0.324680
  C     -2.821098    -0.740395     0.744335
  C     -4.071873    -1.048032     1.249895
  H     -1.903832    -1.161103     1.183347
  H     -4.188748    -1.728839     2.105443
  O      5.181862     1.308640     0.818461
  H      5.180292     2.284437     0.913424
  N      5.166419    -1.232489     0.490777
  H      5.914835    -0.572991     0.745513
  C      5.574605    -2.625513     0.364957
  H      6.667563    -2.680194     0.516078
  H      5.084769    -3.259196     1.134399
  H      5.338679    -3.020363    -0.644913
  H     -3.581250     1.348109    -1.742907
  H     -5.890522     0.894033    -0.961422
  O     -6.396086    -0.804263     1.181751
  C     -7.632897    -0.269021     0.655679
  H     -7.650959     0.836534     0.752365
  H     -7.769125    -0.572631    -0.403325
  H     -8.432499    -0.710441     1.275622
44
(EPHEN)(PY)NiT SCF Done: -2611.51738028 A.U.
  Ni    -0.926093     0.849296    -0.112225
  C      3.349703     2.894010     0.148397
  C      2.237720     3.729406     0.091820
  C      3.171224     1.478238     0.093540
  C      0.943260     3.165133    -0.004425
  C      1.833012     1.000270    -0.013123
  N      0.749418     1.835059    -0.054800
  C      4.230967     0.514838     0.131699
  C      3.991595    -0.903575     0.044941
  C      2.619558    -1.375691    -0.145393
  C      1.566261    -0.408475    -0.132689
  H      4.350974     3.347959     0.227527
  H      2.348997     4.823019     0.125778
  H      0.044429     3.800632    -0.032825
  C      2.217019    -2.721856    -0.385358
  N      0.247332    -0.737299    -0.284312
  C     -0.101989    -2.015120    -0.489646
  C      0.867598    -3.035844    -0.563062
  H      2.950678    -3.531275    -0.454609
  H     -1.178358    -2.220438    -0.602970
  H      0.555345    -4.072000    -0.759056
  C     -5.057339     0.429276    -0.694126
  C     -3.710182     0.759223    -0.817782
  C     -5.452897    -0.467698     0.336548
  N     -2.742146     0.266465     0.005260
  C     -3.121393    -0.604494     0.991608
  C     -4.437580    -0.988710     1.188960
  H     -2.318172    -0.989964     1.639818
  H     -4.714114    -1.685108     1.993643
  O      5.529048     0.849170     0.256123
  H      5.683063     1.810928     0.342525
  N      5.096649    -1.684544     0.141540
  H      5.967580    -1.144839     0.216626
  C      5.240146    -3.130447     0.226667
  H      6.281639    -3.357057     0.519176
  H      4.565920    -3.559042     0.996826
  H      5.050234    -3.625071    -0.750979
  H     -3.379648     1.450476    -1.609622
  H     -5.780595     0.868842    -1.393880
  O     -6.692720    -0.869999     0.575184
  C     -7.788960    -0.391071    -0.233826
  H     -7.882645     0.712350    -0.153701
  H     -7.656701    -0.694647    -1.293610
  H     -8.693730    -0.870642     0.178865
44
(EPHEN)(PY)Ni SCF Done: -2611.51231383 A.U.
  Ni    -0.864801     0.951032     0.136257
  C      3.423213     2.822126    -0.098576
  C      2.339769     3.694241    -0.048917
  C      3.202965     1.409480    -0.017786
  C      1.021964     3.186779     0.100716
  C      1.844439     0.994331     0.080130
  N      0.791581     1.864923     0.129345
  C      4.200983     0.390829    -0.094007
  C      3.876020    -1.011395    -0.102813
  C      2.476262    -1.415162     0.033126
  C      1.492360    -0.380856     0.098023
  H      4.436438     3.240841    -0.208449
  H      2.489179     4.782305    -0.107484
  H      0.153926     3.856151     0.211263
  C      1.974513    -2.742171     0.176810
  N      0.142052    -0.622683     0.209705
  C     -0.305130    -1.886944     0.275517
  C      0.602694    -2.967199     0.309021
  H      2.647638    -3.605679     0.201339
  H     -1.393363    -2.036328     0.312774
  H      0.211944    -3.987846     0.432118
  C     -4.705737     0.049079    -1.098107
  C     -3.351560     0.364777    -1.051831
  C     -5.359424    -0.354770     0.101101
  N     -2.623313     0.324077     0.101515
  C     -3.239819    -0.088505     1.254351
  C     -4.581815    -0.425005     1.295171
  H     -2.613980    -0.129658     2.159861
  H     -5.061569    -0.737571     2.234035
  O      5.521630     0.651409    -0.212838
  H      5.746732     1.591994    -0.073511
  N      4.932739    -1.858659    -0.202680
  H      5.840612    -1.382122    -0.160317
  C      4.972930    -3.289484    -0.463185
  H      5.998488    -3.555035    -0.780023
  H      4.740107    -3.890768     0.443511
  H      4.280347    -3.571043    -1.283050
  H     -2.816451     0.670437    -1.965235
  H     -5.236782     0.118280    -2.056951
  O     -6.635278    -0.684145     0.207865
  C     -7.511525    -0.643890    -0.942121
  H     -7.567476     0.385739    -1.353209
  H     -7.168239    -1.358208    -1.719295
  H     -8.503965    -0.949675    -0.567720
44
(EPHEN)(PY)PdT SCF Done: -1231.10047850 A.U.
  Pd    -0.912726     0.940393     0.076698
  C      3.646525     2.749757    -0.156635
  C      2.571278     3.632937    -0.135847
  C      3.399602     1.347411    -0.101668
  C      1.257612     3.119270    -0.050087
  C      2.041781     0.913626    -0.031804
  N      1.001676     1.797311    -0.002116
  C      4.434447     0.353918    -0.101182
  C      4.150213    -1.061882    -0.033061
  C      2.754091    -1.500428    -0.037331
  C      1.725854    -0.502947    -0.012971
  H      4.668820     3.158115    -0.215406
  H      2.726434     4.720882    -0.178091
  H      0.388142     3.794502    -0.015689
  C      2.316601    -2.853581    -0.100142
  N      0.402686    -0.822307     0.002302
  C      0.015931    -2.104723    -0.020591
  C      0.953225    -3.153838    -0.095927
  H      3.029381    -3.681083    -0.167316
  H     -1.068932    -2.295107     0.013255
  H      0.607248    -4.196580    -0.148418
  C     -4.910271    -0.350114    -1.031707
  C     -3.563073     0.009671    -1.018538
  C     -5.605969    -0.448563     0.203629
  N     -2.872739     0.274198     0.124823
  C     -3.540379     0.173225     1.315061
  C     -4.879571    -0.179766     1.396798
  H     -2.963165     0.389750     2.227747
  H     -5.389535    -0.248656     2.368372
  O      5.740744     0.652794    -0.138977
  H      5.929000     1.613041    -0.171263
  N      5.240784    -1.860741     0.026660
  H      6.126009    -1.340459    -0.036738
  C      5.373770    -3.297349     0.227506
  H      6.436771    -3.519158     0.432909
  H      4.772279    -3.638621     1.094830
  H      5.076861    -3.867411    -0.679655
  H     -3.005254     0.098485    -1.964291
  H     -5.400524    -0.541909    -1.995408
  O     -6.886440    -0.771292     0.346305
  C     -7.707462    -1.038110    -0.808680
  H     -7.760775    -0.146024    -1.467960
  H     -7.321247    -1.913263    -1.373051
  H     -8.712618    -1.266898    -0.413187
44
(EPHEN)(PY)Pd SCF Done: -1231.11384133 A.U.
  Pd    -0.822544     1.091909    -0.005887
  C      3.761793     2.618372     0.029315
  C      2.757175     3.577315     0.056720
  C      3.424637     1.230153    -0.062010
  C      1.396938     3.177082    -0.024906
  C      2.030792     0.914146    -0.083801
  N      1.060619     1.881428    -0.058673
  C      4.361689     0.154328    -0.047696
  C      3.952428    -1.220912    -0.016456
  C      2.526859    -1.530524    -0.098062
  C      1.593615    -0.440526    -0.104336
  H      4.811129     2.948677     0.090255
  H      2.996084     4.648564     0.125442
  H      0.582424     3.917807    -0.076698
  C      1.962560    -2.829122    -0.255894
  N      0.233791    -0.646363    -0.156543
  C     -0.275547    -1.883023    -0.232734
  C      0.580764    -3.000378    -0.334651
  H      2.601778    -3.715018    -0.336633
  H     -1.370434    -1.984177    -0.226470
  H      0.142007    -3.999435    -0.471436
  C     -4.818044    -0.159774    -0.956581
  C     -3.487121     0.247259    -1.001294
  C     -5.391419    -0.506000     0.299530
  N     -2.709621     0.345723     0.114267
  C     -3.245220    -0.010454     1.323807
  C     -4.559479    -0.429693     1.453700
  H     -2.585888     0.064909     2.202802
  H     -4.972874    -0.694846     2.437514
  O      5.700413     0.334525     0.007187
  H      5.976925     1.253375    -0.176997
  N      4.954049    -2.136907     0.045253
  H      5.887614    -1.722722    -0.054029
  C      4.916316    -3.554831     0.371557
  H      5.925825    -3.860819     0.704320
  H      4.209056    -3.759032     1.201391
  H      4.652789    -4.186462    -0.505841
  H     -3.018275     0.517588    -1.961466
  H     -5.392090    -0.199077    -1.891977
  O     -6.638175    -0.904276     0.493027
  C     -7.563379    -1.003581    -0.613178
  H     -7.702537    -0.013602    -1.095900
  H     -7.210610    -1.752965    -1.352366
  H     -8.517839    -1.338741    -0.171115
44
(EPHEN)(PY)ZnT SCF Done: -2882.50357254 A.U.
  Zn    -0.938061     0.071948     0.019206
  C      2.717262     3.135781     0.123163
  C      1.412804     3.695564     0.168076
  C      2.858544     1.732103     0.057207
  C      0.310221     2.853560     0.139878
  C      1.683682     0.912835     0.030126
  N      0.420216     1.484601     0.066457
  C      4.123644     1.056562     0.017307
  C      4.250410    -0.391063    -0.042145
  C      3.038451    -1.209638    -0.085783
  C      1.776980    -0.514169    -0.034383
  H      3.586534     3.812596     0.143312
  H      1.268154     4.783267     0.226257
  H     -0.714455     3.253473     0.178449
  C      3.000867    -2.615659    -0.180435
  N      0.571542    -1.207258    -0.058939
  C      0.578365    -2.563796    -0.151432
  C      1.758127    -3.296272    -0.215946
  H      3.914101    -3.213795    -0.235528
  H     -0.405902    -3.057336    -0.177875
  H      1.722032    -4.391657    -0.294392
  C     -5.059823     0.669244    -0.603589
  C     -3.673370     0.768573    -0.609153
  C     -5.672320    -0.386894     0.129738
  N     -2.863321    -0.104478     0.058195
  C     -3.449798    -1.123272     0.766062
  C     -4.821102    -1.294200     0.825360
  H     -2.772692    -1.808257     1.300041
  H     -5.266204    -2.117808     1.402061
  O      5.290586     1.709646     0.041403
  H      5.185893     2.683266     0.090033
  N      5.523028    -0.838157    -0.047933
  H      6.217306    -0.078516    -0.021035
  C      6.075331    -2.186413    -0.069166
  H      7.175449    -2.109069    -0.004765
  H      5.713982    -2.780351     0.795884
  H      5.817795    -2.711675    -1.013085
  H     -3.175045     1.574110    -1.171326
  H     -5.648764     1.406577    -1.165225
  O     -6.972531    -0.603841     0.224662
  C     -7.919156     0.260734    -0.444406
  H     -7.835333     1.299956    -0.063410
  H     -7.764973     0.231904    -1.543307
  H     -8.915436    -0.145987    -0.198126
44
(EPHEN)(PY)Zn SCF Done: -2882.54784594 A.U.
  Zn    -0.948929     0.041420     0.014913
  C      2.681672     3.131510     0.133009
  C      1.407586     3.678034     0.186038
  C      2.865526     1.711862     0.037396
  C      0.278756     2.820556     0.146150
  C      1.668659     0.916213     0.019219
  N      0.420685     1.488979     0.065529
  C      4.130399     1.069780    -0.014899
  C      4.267583    -0.354752    -0.044636
  C      3.053869    -1.161765    -0.101332
  C      1.768562    -0.512331    -0.048470
  H      3.548107     3.811003     0.177673
  H      1.258871     4.764755     0.263031
  H     -0.746698     3.217734     0.187659
  C      3.019818    -2.580505    -0.241579
  N      0.591083    -1.227799    -0.083175
  C      0.601768    -2.564874    -0.195917
  C      1.812255    -3.277562    -0.288583
  H      3.949360    -3.152033    -0.328946
  H     -0.373707    -3.075062    -0.224059
  H      1.796031    -4.371169    -0.399329
  C     -5.063318     0.686628    -0.572944
  C     -3.677187     0.776487    -0.581878
  C     -5.681246    -0.383184     0.137742
  N     -2.870740    -0.120402     0.060774
  C     -3.461878    -1.153435     0.746516
  C     -4.833563    -1.314069     0.807962
  H     -2.788824    -1.858015     1.259824
  H     -5.282650    -2.148258     1.366262
  O      5.313248     1.736764     0.005044
  H      5.217287     2.700429    -0.113183
  N      5.543868    -0.823807    -0.030920
  H      6.241509    -0.073215    -0.043569
  C      6.065597    -2.175057     0.104502
  H      7.153278    -2.106041     0.290155
  H      5.614473    -2.707453     0.968641
  H      5.927819    -2.780763    -0.818104
  H     -3.175944     1.592529    -1.126205
  H     -5.649333     1.441627    -1.113970
  O     -6.980442    -0.592520     0.232873
  C     -7.927985     0.292483    -0.411191
  H     -7.836581     1.321400    -0.005286
  H     -7.778925     0.287472    -1.510990
  H     -8.924162    -0.116420    -0.168418
59
(EPHEN)(PY)2CoQ SCF Done: -2848.61419222 A.U.
  Co    -0.560779    -0.003988     0.048066
  C      3.110054     0.169508     3.127514
  C      1.833386     0.229294     3.669786
  C      3.290435     0.049805     1.710532
  C      0.706497     0.175550     2.809122
  C      2.093576     0.020360     0.917688
  N      0.843907     0.079833     1.479982
  C      4.553684    -0.013786     1.062703
  C      4.685993    -0.063682    -0.358962
  C      3.470744    -0.135807    -1.162499
  C      2.189133    -0.076496    -0.508077
  H      3.976786     0.226630     3.805773
  H      1.682757     0.320382     4.755232
  H     -0.321327     0.214029     3.202871
  C      3.430120    -0.301032    -2.578628
  N      1.003941    -0.131375    -1.205956
  C      1.010337    -0.259931    -2.539028
  C      2.216107    -0.361412    -3.262574
  H      4.355379    -0.396160    -3.155724
  H      0.029366    -0.291499    -3.040020
  H      2.190741    -0.487280    -4.354459
  C     -3.619040     2.808643    -0.869661
  C     -2.815538     1.673499    -0.784867
  C     -3.258919     3.959580    -0.114823
  N     -1.699047     1.606781    -0.011002
  C     -1.352057     2.711467     0.715105
  C     -2.090178     3.884729     0.693911
  H     -0.440570     2.624995     1.327254
  H     -1.788859     4.759167     1.288392
  O      5.739090     0.018595     1.731568
  H      5.635575    -0.118607     2.691707
  N      5.963251    -0.057238    -0.834184
  H      6.663370    -0.061851    -0.086697
  C      6.474479     0.090151    -2.186841
  H      7.559665     0.293226    -2.124594
  H      6.348230    -0.831397    -2.797190
  H      6.006071     0.947581    -2.715462
  C     -3.368556    -3.891343    -0.101266
  C     -2.101055    -3.861208    -0.748023
  C     -3.793446    -2.718033     0.581948
  C     -1.334254    -2.707931    -0.687303
  C     -2.954475    -1.605591     0.588616
  N     -1.743606    -1.581600    -0.030332
  H     -1.747745    -4.753879    -1.283884
  H     -0.346787    -2.656753    -1.172404
  H     -4.758163    -2.664606     1.103862
  H     -3.253634    -0.681313     1.109251
  H     -3.066665     0.765370    -1.356837
  H     -4.506751     2.789708    -1.515832
  O     -3.921739     5.108861    -0.097189
  C     -5.114094     5.279163    -0.891017
  H     -4.887931     5.161203    -1.971788
  H     -5.901206     4.560658    -0.578832
  H     -5.456920     6.310385    -0.695601
  O     -4.054755    -5.023456    -0.190088
  C     -5.345715    -5.148979     0.441319
  H     -5.260958    -5.016800     1.540619
  H     -6.064720    -4.416744     0.016929
  H     -5.687882    -6.174669     0.217682
59
(EPHEN)(PY)2Co SCF Done: -2848.62521406 A.U.
  Co     0.311569    -0.059299     0.049234
  C     -3.210267    -3.219001    -0.364343
  C     -1.906296    -3.693902    -0.396510
  C     -3.450847    -1.819111    -0.184378
  C     -0.816014    -2.798194    -0.245687
  C     -2.289744    -0.989781    -0.063922
  N     -1.005269    -1.479061    -0.075750
  C     -4.732134    -1.203463    -0.135500
  C     -4.903605     0.208349     0.016876
  C     -3.714826     1.037556     0.182852
  C     -2.425029     0.411824     0.099315
  H     -4.040956    -3.932790    -0.485305
  H     -1.699492    -4.764596    -0.537866
  H      0.220586    -3.159714    -0.267635
  C     -3.697798     2.434440     0.465201
  N     -1.235062     1.099908     0.209748
  C     -1.267830     2.417844     0.467398
  C     -2.487389     3.110543     0.614340
  H     -4.628856     2.996606     0.589310
  H     -0.302810     2.934040     0.564391
  H     -2.470626     4.185464     0.844384
  C      3.391219     2.710852     0.785455
  C      2.460683     1.677634     0.895489
  C      3.405636     3.499878    -0.396759
  N      1.549349     1.397887    -0.070440
  C      1.556880     2.153571    -1.208205
  C      2.456025     3.190409    -1.410745
  H      0.795371     1.909668    -1.966781
  H      2.441735     3.782183    -2.337272
  O     -5.897580    -1.894629    -0.255168
  H     -5.765934    -2.860931    -0.268540
  N     -6.191639     0.652847     0.007674
  H     -6.875365    -0.106228    -0.064262
  C     -6.725050     2.003576    -0.048006
  H     -7.802077     1.939733    -0.290077
  H     -6.637982     2.539537     0.922988
  H     -6.239921     2.606571    -0.844864
  C      4.007518    -3.007822     0.332424
  C      3.100448    -2.829685     1.414715
  C      3.764792    -2.275216    -0.861150
  C      2.022281    -1.969352     1.265332
  C      2.662692    -1.421810    -0.916180
  N      1.795085    -1.268491     0.115545
  H      3.261183    -3.381876     2.351791
  H      1.292101    -1.831426     2.079311
  H      4.419302    -2.356912    -1.739086
  H      2.457828    -0.830423    -1.822678
  H      2.436470     1.039690     1.792984
  H      4.091947     2.886449     1.612494
  O      4.231764     4.509906    -0.642887
  C      5.218732     4.899666     0.333992
  H      4.732555     5.221663     1.279169
  H      5.930521     4.069628     0.528472
  H      5.759388     5.752613    -0.112506
  O      5.013225    -3.851885     0.531251
  C      5.974131    -4.100770    -0.515132
  H      5.479582    -4.534704    -1.409862
  H      6.513394    -3.168273    -0.785503
  H      6.687908    -4.831903    -0.096616
59
(EPHEN)(PY)2CuQ SCF Done: -3106.26275237 A.U.
  Cu    -0.378314    -0.041383     0.021896
  C      3.220451    -3.120097     0.911873
  C      1.885576    -3.585173     1.076807
  C      3.425302    -1.786519     0.497857
  C      0.825574    -2.727058     0.809471
  C      2.286897    -0.952917     0.248131
  N      1.000449    -1.435686     0.384947
  C      4.712126    -1.185542     0.299715
  C      4.893870     0.194413    -0.126843
  C      3.716760     1.026063    -0.366530
  C      2.433751     0.404053    -0.144204
  H      4.056233    -3.808391     1.116892
  H      1.684448    -4.612066     1.411807
  H     -0.217805    -3.054783     0.928531
  C      3.716377     2.369781    -0.791318
  N      1.246785     1.100907    -0.314864
  C      1.288603     2.383711    -0.735620
  C      2.489319     3.050658    -0.984925
  H      4.643707     2.915469    -0.985338
  H      0.316949     2.883053    -0.871756
  H      2.475875     4.095224    -1.325144
  C     -3.526415     2.824010    -0.533728
  C     -2.662803     1.733250    -0.643481
  C     -3.331464     3.745891     0.530330
  N     -1.636366     1.514570     0.213361
  C     -1.440396     2.398833     1.232216
  C     -2.254580     3.505712     1.428850
  H     -0.588339     2.194896     1.900221
  H     -2.081647     4.200310     2.263416
  O      5.855978    -1.856683     0.494446
  H      5.704535    -2.780837     0.783489
  N      6.184095     0.569929    -0.256661
  H      6.849407    -0.182786    -0.035008
  C      6.778356     1.841122    -0.644688
  H      7.877335     1.734623    -0.608323
  H      6.488596     2.121412    -1.679179
  H      6.481924     2.652102     0.052968
  C     -3.915855    -3.275064    -0.575507
  C     -2.781647    -3.233163    -1.433714
  C     -3.992017    -2.316922     0.471442
  C     -1.800540    -2.275716    -1.216229
  C     -2.961863    -1.384781     0.604272
  N     -1.883478    -1.354585    -0.214928
  H     -2.696854    -3.960828    -2.253578
  H     -0.901021    -2.229030    -1.850480
  H     -4.834251    -2.287199     1.175466
  H     -2.993006    -0.620506     1.396658
  H     -2.791784     0.991917    -1.447713
  H     -4.334211     2.942906    -1.268016
  O     -4.071716     4.824627     0.763670
  C     -5.179111     5.148049    -0.100405
  H     -4.830577     5.328445    -1.139430
  H     -5.941874     4.340853    -0.084325
  H     -5.615876     6.076045     0.308721
  O     -4.817628    -4.218258    -0.827146
  C     -5.993443    -4.339327    -0.002486
  H     -5.717186    -4.559712     1.050462
  H     -6.609414    -3.416530    -0.054386
  H     -6.564491    -5.187507    -0.419415
59
(EPHEN)(PY)2Cu SCF Done: -3106.31720699 A.U.
  Cu    -0.458056    -0.035987     0.014175
  C      3.150030    -3.023502     1.237629
  C      1.848489    -3.441953     1.490148
  C      3.386514    -1.754077     0.622655
  C      0.763700    -2.609515     1.114306
  C      2.229317    -0.964395     0.325983
  N      0.961847    -1.404207     0.568085
  C      4.677215    -1.209431     0.352544
  C      4.859463     0.109558    -0.173378
  C      3.676156     0.890171    -0.523814
  C      2.377939     0.344845    -0.241630
  H      3.985208    -3.680164     1.530933
  H      1.649008    -4.411804     1.968621
  H     -0.282472    -2.924959     1.249693
  C      3.681766     2.149827    -1.191056
  N      1.218633     1.012489    -0.524997
  C      1.261539     2.217503    -1.103337
  C      2.486038     2.806182    -1.483525
  H      4.621739     2.617922    -1.501516
  H      0.295202     2.717215    -1.275629
  H      2.489464     3.773717    -2.005971
  C     -3.509768     2.956357    -0.348823
  C     -2.718236     1.813828    -0.475982
  C     -3.166095     3.918999     0.638478
  N     -1.629718     1.574604     0.295952
  C     -1.290885     2.501563     1.237257
  C     -2.021003     3.663880     1.443595
  H     -0.394567     2.283354     1.839336
  H     -1.731792     4.390189     2.216777
  O      5.832363    -1.863195     0.631486
  H      5.694483    -2.805654     0.845794
  N      6.151374     0.512133    -0.323966
  H      6.829073    -0.227720    -0.113184
  C      6.707026     1.830751    -0.583585
  H      7.777221     1.816298    -0.305192
  H      6.649108     2.114421    -1.657853
  H      6.208982     2.610379     0.029540
  C     -3.896124    -3.365646    -0.666875
  C     -2.718921    -3.334932    -1.465469
  C     -4.047027    -2.364070     0.329999
  C     -1.773510    -2.343013    -1.244010
  C     -3.044822    -1.403107     0.472402
  N     -1.926529    -1.377069    -0.293465
  H     -2.575546    -4.096427    -2.245568
  H     -0.848518    -2.301150    -1.840763
  H     -4.925378    -2.323101     0.987872
  H     -3.132092    -0.608348     1.230334
  H     -2.959089     1.043947    -1.226232
  H     -4.376431     3.083620    -1.011138
  O     -3.822798     5.049171     0.878465
  C     -4.993175     5.388135     0.108551
  H     -4.741378     5.495288    -0.967908
  H     -5.789723     4.626079     0.244152
  H     -5.340370     6.358648     0.504650
  O     -4.763046    -4.340146    -0.921751
  C     -5.981538    -4.447818    -0.159487
  H     -5.761875    -4.614425     0.916445
  H     -6.609978    -3.541196    -0.288749
  H     -6.512601    -5.325633    -0.567837
59
(EPHEN)(PY)2FeQ SCF Done: -2729.54383543 A.U.
  Fe     0.641896    -0.013533    -0.034883
  C     -3.088340     0.047246    -3.131844
  C     -1.811914     0.105319    -3.674674
  C     -3.267833    -0.045912    -1.712981
  C     -0.686103     0.076418    -2.812062
  C     -2.070786    -0.051197    -0.918765
  N     -0.820239     0.001814    -1.480378
  C     -4.532408    -0.105276    -1.066927
  C     -4.667447    -0.127111     0.353766
  C     -3.453322    -0.179669     1.159764
  C     -2.169089    -0.116255     0.509395
  H     -3.955687     0.085834    -3.810635
  H     -1.661850     0.176886    -4.761709
  H      0.341239     0.115043    -3.207146
  C     -3.417499    -0.333999     2.576763
  N     -0.985957    -0.142409     1.211854
  C     -0.999427    -0.263459     2.546695
  C     -2.205833    -0.376036     3.266534
  H     -4.344684    -0.437384     3.149675
  H     -0.020682    -0.276624     3.052952
  H     -2.184225    -0.495462     4.359271
  C      3.556239     3.019469     0.789289
  C      2.820449     1.838774     0.722949
  C      3.079867     4.161069     0.085759
  N      1.664203     1.716917     0.014904
  C      1.205612     2.814864    -0.659561
  C      1.869522     4.031162    -0.652866
  H      0.265483     2.683148    -1.218373
  H      1.479714     4.898257    -1.205170
  O     -5.716098    -0.092614    -1.740658
  H     -5.607917    -0.262810    -2.694986
  N     -5.945338    -0.118441     0.829090
  H     -6.645187    -0.148413     0.082054
  C     -6.456066     0.088464     2.174307
  H     -7.536290     0.314212     2.102256
  H     -6.352623    -0.812710     2.818625
  H     -5.968646     0.953055     2.672997
  C      3.440982    -3.952836     0.123691
  C      2.137077    -3.947818     0.695906
  C      3.901978    -2.756069    -0.493050
  C      1.372160    -2.794251     0.631387
  C      3.061398    -1.645690    -0.508535
  N      1.815661    -1.643153     0.040503
  H      1.756737    -4.859849     1.177965
  H      0.358049    -2.760135     1.060282
  H      4.894856    -2.684602    -0.956705
  H      3.387537    -0.704633    -0.981631
  H      3.161224     0.937524     1.259091
  H      4.480791     3.043721     1.381318
  O      3.668175     5.349185     0.057106
  C      4.895495     5.578478     0.780548
  H      4.744832     5.423883     1.869750
  H      5.704146     4.917900     0.402703
  H      5.160350     6.633239     0.589759
  O      4.123900    -5.085927     0.213024
  C      5.450968    -5.189469    -0.344340
  H      5.430976    -5.019833    -1.441497
  H      6.141134    -4.471793     0.147222
  H      5.781224    -6.222138    -0.135578
59
(EPHEN)(PY)2FeT SCF Done: -2729.54939086 A.U.
  Fe    -0.324608    -0.054231    -0.010403
  C      3.234813    -3.216472     0.344916
  C      1.931448    -3.691696     0.414973
  C      3.472535    -1.817677     0.155627
  C      0.838252    -2.798000     0.287836
  C      2.308715    -0.985671     0.067649
  N      1.023388    -1.476826     0.110659
  C      4.752848    -1.205539     0.078412
  C      4.924266     0.208412    -0.047796
  C      3.732868     1.043480    -0.158196
  C      2.441897     0.416713    -0.068741
  H      4.068802    -3.928325     0.453094
  H      1.729663    -4.761538     0.569576
  H     -0.197807    -3.158612     0.337056
  C      3.713489     2.448716    -0.387593
  N      1.250141     1.113456    -0.132126
  C      1.284474     2.442451    -0.341342
  C      2.502107     3.135299    -0.484823
  H      4.643479     3.013085    -0.508622
  H      0.319957     2.964703    -0.405213
  H      2.486269     4.218633    -0.671350
  C     -3.425459     2.729270    -0.813329
  C     -2.513915     1.675503    -0.877471
  C     -3.428676     3.565993     0.335153
  N     -1.603983     1.420235     0.098399
  C     -1.606440     2.221649     1.207468
  C     -2.488323     3.279780     1.365529
  H     -0.856368     1.993937     1.982593
  H     -2.470251     3.904566     2.270069
  O      5.919406    -1.902717     0.159297
  H      5.789501    -2.866395     0.083160
  N      6.213735     0.648375    -0.065112
  H      6.894806    -0.115378    -0.024647
  C      6.756375     1.995274    -0.011804
  H      7.843754     1.921776     0.174633
  H      6.623967     2.549065    -0.967514
  H      6.316235     2.586757     0.819334
  C     -3.999170    -3.095663    -0.319975
  C     -3.039026    -2.968338    -1.363905
  C     -3.840428    -2.273282     0.827880
  C     -1.990733    -2.072544    -1.218973
  C     -2.764902    -1.386631     0.878515
  N     -1.839153    -1.285245    -0.110329
  H     -3.138314    -3.585637    -2.268310
  H     -1.224027    -1.971759    -2.004587
  H     -4.541813    -2.308445     1.672061
  H     -2.629231    -0.721564     1.745820
  H     -2.503682     0.997466    -1.745236
  H     -4.122833     2.881452    -1.647817
  O     -4.237936     4.598446     0.539051
  C     -5.216554     4.966098    -0.454930
  H     -4.723240     5.240221    -1.411395
  H     -5.942892     4.141694    -0.616618
  H     -5.742075     5.846131    -0.044420
  O     -4.972232    -3.978213    -0.511836
  C     -5.984104    -4.179411     0.496345
  H     -5.529814    -4.534109     1.445625
  H     -6.560163    -3.245637     0.668332
  H     -6.655059    -4.958460     0.093783
59
(EPHEN)(PY)2Fe SCF Done: -2729.50590562 a.u.
  Fe    -0.292815    -0.037726     0.174461
  C      3.315583    -3.093139     0.705686
  C      2.023209    -3.550516     0.953809
  C      3.510423    -1.727747     0.338837
  C      0.920005    -2.680720     0.799831
  C      2.343168    -0.914943     0.234904
  N      1.068553    -1.388907     0.429769
  C      4.775814    -1.114352     0.083717
  C      4.907147     0.281257    -0.227142
  C      3.713698     1.124466    -0.192112
  C      2.448101     0.488719     0.009009
  H      4.161564    -3.790434     0.816717
  H      1.844299    -4.591619     1.259523
  H     -0.108772    -3.032428     0.959223
  C      3.689227     2.545064    -0.287363
  N      1.245862     1.165573     0.081265
  C      1.270043     2.507813    -0.047729
  C      2.471225     3.222859    -0.212859
  H      4.609098     3.127808    -0.396461
  H      0.301318     3.025561    -0.014595
  H      2.437634     4.319798    -0.281898
  C     -3.445705     2.593677    -0.843253
  C     -2.438394     1.627983    -0.879153
  C     -3.623206     3.358009     0.340514
  N     -1.597931     1.388126     0.160450
  C     -1.765552     2.126618     1.299109
  C     -2.750341     3.095547     1.432680
  H     -1.061594     1.923187     2.123913
  H     -2.860391     3.670387     2.363413
  O      5.945320    -1.793126     0.108242
  H      5.828816    -2.749456     0.269848
  N      6.169526     0.702558    -0.507185
  H      6.874388    -0.034688    -0.398421
  C      6.651553     1.970977    -1.030106
  H      7.681323     1.821704    -1.404042
  H      6.028417     2.323096    -1.877867
  H      6.691785     2.762349    -0.249399
  C     -3.857941    -3.094302    -0.577535
  C     -2.702762    -3.042308    -1.405575
  C     -3.904749    -2.224060     0.544787
  C     -1.674827    -2.167672    -1.083439
  C     -2.833954    -1.360416     0.775339
  N     -1.725402    -1.320180    -0.010872
  H     -2.633357    -3.705681    -2.279545
  H     -0.753997    -2.134146    -1.690451
  H     -4.759998    -2.206914     1.233394
  H     -2.853992    -0.660200     1.625194
  H     -2.291476     1.008645    -1.778797
  H     -4.078644     2.735969    -1.729278
  O     -4.537627     4.307922     0.521773
  C     -5.450514     4.646015    -0.539771
  H     -4.901493     5.015322    -1.432091
  H     -6.083036     3.774130    -0.811535
  H     -6.088928     5.453435    -0.139812
  O     -4.802162    -3.965208    -0.923549
  C     -5.995370    -4.096214    -0.126849
  H     -5.747786    -4.416573     0.907525
  H     -6.565825    -3.143235    -0.108292
  H     -6.599958    -4.877694    -0.619981
59
(EPHEN)(PY)2NiT SCF Done: -2974.16126333 A.U.
  Ni    -0.699328     0.132572    -0.700244
  C      3.599251    -0.647392    -2.662707
  C      2.486158    -1.146041    -3.329288
  C      3.434226     0.100599    -1.453332
  C      1.189702    -0.913632    -2.802142
  C      2.088839     0.271128    -0.992824
  N      1.006421    -0.221599    -1.669676
  C      4.495040     0.662023    -0.687228
  C      4.272447     1.371174     0.536980
  C      2.897952     1.552234     0.995771
  C      1.830345     0.983354     0.218354
  H      4.600331    -0.846692    -3.078461
  H      2.595776    -1.721140    -4.260177
  H      0.288385    -1.299064    -3.303993
  C      2.488495     2.283098     2.149165
  N      0.509951     1.092321     0.575440
  C      0.165635     1.769828     1.676324
  C      1.137767     2.396409     2.483135
  H      3.223433     2.778197     2.791379
  H     -0.909030     1.819531     1.912585
  H      0.825528     2.967608     3.369243
  C     -4.198678     2.491538    -1.072331
  C     -2.979270     1.842738    -1.262671
  C     -4.953570     2.199557     0.095904
  N     -2.470899     0.933627    -0.388214
  C     -3.196440     0.653535     0.734626
  C     -4.416183     1.252102     1.012639
  H     -2.760117    -0.091841     1.417831
  H     -4.978766     1.005396     1.924554
  O      5.803402     0.558095    -1.039465
  H      5.927149     0.209287    -1.942435
  N      5.393448     1.833939     1.157122
  H      6.249018     1.644470     0.626005
  C      5.569914     2.492351     2.440235
  H      6.654381     2.576196     2.637859
  H      5.151669     3.522997     2.450524
  H      5.123697     1.906398     3.271953
  C     -1.396220    -4.391383     0.757251
  C     -2.411256    -3.684200     0.055643
  C     -0.180694    -3.707107     1.032421
  C     -2.184843    -2.368425    -0.323299
  C     -0.042083    -2.387227     0.603364
  N     -1.016567    -1.717670    -0.058516
  H     -3.360936    -4.188296    -0.174415
  H     -2.954276    -1.792509    -0.861209
  H      0.648755    -4.186523     1.569084
  H      0.889702    -1.829392     0.792032
  H     -2.374569     2.056940    -2.159254
  H     -4.545395     3.210013    -1.826934
  O     -6.125903     2.735506     0.412737
  C     -6.748273     3.699266    -0.462072
  H     -6.109737     4.601082    -0.572713
  H     -6.959765     3.250424    -1.455547
  H     -7.698020     3.976526     0.028055
  O     -1.672108    -5.645370     1.100038
  C     -0.702591    -6.434785     1.816195
  H      0.223774    -6.562462     1.216769
  H     -0.466142    -5.974668     2.799119
  H     -1.177281    -7.419122     1.974716
59
(EPHEN)(PY)2Ni SCF Done: -2974.18731166 A.U.
  Ni    -0.330650    -0.051757     0.013709
  C      3.128285    -3.210660    -0.542247
  C      1.818875    -3.661788    -0.633563
  C      3.385113    -1.828232    -0.270270
  C      0.736058    -2.761432    -0.452529
  C      2.231968    -0.992087    -0.125138
  N      0.943385    -1.459485    -0.199958
  C      4.670562    -1.232060    -0.158078
  C      4.854759     0.169033     0.066273
  C      3.671637     1.006590     0.233727
  C      2.378165     0.395843     0.107607
  H      3.951437    -3.927249    -0.693594
  H      1.600051    -4.717718    -0.848606
  H     -0.303997    -3.105563    -0.519700
  C      3.658879     2.396888     0.547839
  N      1.192214     1.088086     0.226133
  C      1.227619     2.397744     0.515020
  C      2.451065     3.078160     0.690777
  H      4.591070     2.950781     0.696560
  H      0.266063     2.918325     0.617046
  H      2.437538     4.148451     0.941538
  C     -2.651344     3.195493    -1.103337
  C     -1.735502     2.144955    -1.048036
  C     -3.430959     3.487911     0.049379
  N     -1.557584     1.385628     0.062472
  C     -2.304638     1.651640     1.170312
  C     -3.232354     2.682647     1.206107
  H     -2.135648     1.007067     2.046003
  H     -3.820293     2.885621     2.112748
  O      5.831371    -1.930933    -0.287299
  H      5.692383    -2.896057    -0.307304
  N      6.148289     0.593739     0.114716
  H      6.822300    -0.170989     0.016496
  C      6.704217     1.934639     0.180877
  H      7.794828     1.863892     0.013627
  H      6.289753     2.595780    -0.610096
  H      6.554773     2.411158     1.174822
  C     -4.038413    -2.946038    -0.064756
  C     -3.668823    -2.203203    -1.221268
  C     -3.243562    -2.791541     1.104144
  C     -2.566631    -1.362091    -1.170175
  C     -2.147539    -1.929715     1.064004
  N     -1.808057    -1.228049    -0.046633
  H     -4.264220    -2.303074    -2.140171
  H     -2.260842    -0.769938    -2.045797
  H     -3.462438    -3.331177     2.035100
  H     -1.501065    -1.800887     1.946550
  H     -1.104279     1.903191    -1.917843
  H     -2.744862     3.771655    -2.033440
  O     -4.335773     4.453962     0.144932
  C     -4.606819     5.315620    -0.980132
  H     -3.697940     5.884992    -1.268372
  H     -4.986629     4.729049    -1.843214
  H     -5.388081     6.016356    -0.637033
  O     -5.104198    -3.728929    -0.175828
  C     -5.553671    -4.515412     0.947137
  H     -4.772049    -5.240238     1.258626
  H     -5.836719    -3.861028     1.798552
  H     -6.443561    -5.062868     0.590056
59
(EPHEN)(PY)2PdT SCF Done: -1593.73330444 A.U.
  Pd    -0.288269    -0.044988    -0.006760
  C      3.364451    -3.232066    -0.055887
  C      2.033824    -3.737460    -0.057922
  C      3.556189    -1.835232    -0.033334
  C      0.963888    -2.852505    -0.044352
  C      2.413480    -0.971500    -0.021055
  N      1.127473    -1.489537    -0.033820
  C      4.838825    -1.192977    -0.018863
  C      5.010090     0.251714     0.011111
  C      3.827363     1.108961     0.009643
  C      2.549168     0.438127     0.003627
  H      4.206721    -3.942318    -0.068991
  H      1.841918    -4.819042    -0.067086
  H     -0.073566    -3.215842    -0.039964
  C      3.821361     2.517260     0.006391
  N      1.352650     1.155267     0.010713
  C      1.391435     2.506529     0.004009
  C      2.592216     3.218674     0.000816
  H      4.746563     3.099562     0.001734
  H      0.422225     3.026655    -0.000942
  H      2.572915     4.316890    -0.007532
  C     -3.304825     2.873285    -1.020952
  C     -2.351027     1.854778    -1.035784
  C     -3.563097     3.555701     0.197601
  N     -1.647759     1.486366     0.065190
  C     -1.894147     2.134761     1.241491
  C     -2.826436     3.157568     1.347186
  H     -1.307449     1.811387     2.115324
  H     -3.004300     3.664584     2.306333
  O      5.987230    -1.884369    -0.024386
  H      5.841845    -2.853478    -0.037216
  N      6.297601     0.657130     0.040082
  H      6.967722    -0.123331     0.026721
  C      6.883626     1.988446     0.099208
  H      7.981641     1.880702     0.155931
  H      6.637662     2.577574    -0.809389
  H      6.538326     2.538654     0.999184
  C     -4.068190    -3.105259    -0.180538
  C     -3.295198    -2.815258    -1.338625
  C     -3.697562    -2.473074     1.036073
  C     -2.221092    -1.941566    -1.242866
  C     -2.604227    -1.605961     1.041173
  N     -1.868809    -1.340801    -0.068298
  H     -3.556843    -3.287570    -2.296283
  H     -1.602142    -1.706740    -2.122605
  H     -4.242872    -2.644474     1.973529
  H     -2.296200    -1.101441     1.969867
  H     -2.133004     1.307991    -1.966115
  H     -3.831161     3.120828    -1.952235
  O     -4.438783     4.541864     0.362246
  C     -5.225664     5.008577    -0.751513
  H     -4.573516     5.411477    -1.555281
  H     -5.869584     4.195565    -1.149050
  H     -5.859937     5.818628    -0.350454
  O     -5.081017    -3.951658    -0.335996
  C     -5.912667    -4.303741     0.787321
  H     -5.315524    -4.801080     1.580878
  H     -6.425697    -3.407310     1.195825
  H     -6.663598    -5.010807     0.393003
59
(EPHEN)(PY)2Pd SCF Done: -1593.78604994 A.U.
  Pd    -0.296687    -0.049860    -0.016101
  C      3.348159    -3.225626    -0.072235
  C      2.054494    -3.725586    -0.074898
  C      3.570392    -1.810788    -0.065457
  C      0.949514    -2.834360    -0.069426
  C      2.399493    -0.981998    -0.041679
  N      1.129339    -1.506831    -0.053275
  C      4.848663    -1.190558    -0.057791
  C      5.016043     0.227214     0.009262
  C      3.822206     1.065219     0.000356
  C      2.529315     0.433119    -0.008162
  H      4.191960    -3.934101    -0.063453
  H      1.866107    -4.808827    -0.076815
  H     -0.084953    -3.205105    -0.073289
  C      3.810985     2.489853    -0.034454
  N      1.353459     1.154845    -0.004908
  C      1.384926     2.493713    -0.020911
  C      2.608956     3.194101    -0.045364
  H      4.746455     3.056843    -0.066258
  H      0.420022     3.020748    -0.022000
  H      2.600623     4.292932    -0.075072
  C     -3.280799     2.894361    -1.024375
  C     -2.337742     1.866645    -1.042467
  C     -3.543540     3.566251     0.199922
  N     -1.647917     1.481092     0.061801
  C     -1.897827     2.117813     1.244326
  C     -2.821190     3.147858     1.352228
  H     -1.322041     1.780240     2.120080
  H     -3.002610     3.646206     2.315304
  O      6.016938    -1.888784    -0.069668
  H      5.891184    -2.834405    -0.272835
  N      6.304456     0.667256     0.061053
  H      6.985555    -0.095408     0.003330
  C      6.849194     1.993922     0.296901
  H      7.935434     1.892553     0.476806
  H      6.723491     2.671038    -0.576712
  H      6.407011     2.470140     1.197962
  C     -4.082716    -3.099028    -0.159627
  C     -3.333930    -2.790886    -1.329657
  C     -3.685721    -2.485819     1.059260
  C     -2.257306    -1.919851    -1.243402
  C     -2.592184    -1.619769     1.055428
  N     -1.879580    -1.339429    -0.065903
  H     -3.616507    -3.247443    -2.289074
  H     -1.658153    -1.671168    -2.133085
  H     -4.211713    -2.671321     2.005091
  H     -2.264968    -1.129977     1.985532
  H     -2.117325     1.327973    -1.976998
  H     -3.796343     3.157350    -1.957508
  O     -4.409566     4.558151     0.367552
  C     -5.183298     5.048079    -0.747119
  H     -4.519641     5.454304    -1.539485
  H     -5.832217     4.246578    -1.159171
  H     -5.811755     5.859393    -0.339727
  O     -5.098051    -3.941309    -0.306939
  C     -5.909064    -4.312290     0.826983
  H     -5.296397    -4.823335     1.599497
  H     -6.413006    -3.422091     1.259274
  H     -6.667599    -5.012075     0.434453
59
(EPHEN)M2T(EPhen)2CoQ SCF Done: -2848.61419211 A.U.
  Co     0.560882     0.004012     0.047695
  C     -3.109526    -0.169835     3.127609
  C     -1.832764    -0.229455     3.669695
  C     -3.290102    -0.050050     1.710666
  C     -0.706002    -0.175497     2.808880
  C     -2.093363    -0.020430     0.917643
  N     -0.843595    -0.079742     1.479772
  C     -4.553426     0.013514     1.062994
  C     -4.685932     0.063512    -0.358686
  C     -3.470798     0.135632    -1.162412
  C     -2.189113     0.076431    -0.508095
  H     -3.976131    -0.227187     3.806011
  H     -1.681999    -0.320590     4.755119
  H      0.321868    -0.213867     3.202521
  C     -3.430273     0.300666    -2.578574
  N     -1.003958     0.131381    -1.206075
  C     -1.010466     0.259921    -2.539136
  C     -2.216305     0.361155    -3.262597
  H     -4.355546     0.395499    -3.155673
  H     -0.029555     0.291602    -3.040239
  H     -2.191053     0.486883    -4.354502
  C      3.793208     2.718316     0.582118
  C      2.954246     1.605851     0.588599
  C      3.368395     3.891609    -0.101159
  N      1.743504     1.581847    -0.030575
  C      1.334234     2.708158    -0.687607
  C      2.101027     3.861464    -0.748130
  H      0.346871     2.656978    -1.172914
  H      1.747771     4.754142    -1.284015
  O     -5.738716    -0.019000     1.732000
  H     -5.635161     0.118489     2.692094
  N     -5.963308     0.057028    -0.833583
  H     -6.663241     0.061481    -0.085924
  C     -6.474995    -0.088726    -2.186239
  H     -7.560332    -0.290910    -2.123867
  H     -6.348068     0.833258    -2.795788
  H     -6.007472    -0.946093    -2.715747
  C      3.258645    -3.959823    -0.114951
  C      2.089427    -3.884954     0.693063
  C      3.619461    -2.808809    -0.869322
  C      1.351515    -2.711547     0.714113
  C      2.816093    -1.673537    -0.784763
  N      1.699178    -1.606776    -0.011557
  H      1.787565    -4.759477     1.287143
  H      0.439715    -2.625063     1.325788
  H      4.507561    -2.789881    -1.514943
  H      3.067683    -0.765358    -1.356438
  H      3.253330     0.681599     1.109316
  H      4.757821     2.664884     1.104206
  O      4.054555     5.023770    -0.189866
  C      5.345482     5.149259     0.441776
  H      5.260503     5.017052     1.541046
  H      6.064507     4.417022     0.017449
  H      5.687662     6.174953     0.218201
  O      3.921204    -5.109266    -0.097143
  C      5.114089    -5.279572    -0.890306
  H      4.888574    -5.161325    -1.971170
  H      5.901083    -4.561257    -0.577424
  H      5.456597    -6.310896    -0.694888
59
(EPHEN)M2T(EPhen)2Co SCF Done: -2848.62512329 A.U.
  Co     0.331277    -0.076861    -0.091216
  C     -3.156021    -3.218553     0.629623
  C     -1.847648    -3.680132     0.675684
  C     -3.411730    -1.838804     0.344918
  C     -0.767721    -2.791504     0.434780
  C     -2.259894    -1.012932     0.141110
  N     -0.971415    -1.491105     0.166041
  C     -4.698725    -1.238185     0.268623
  C     -4.884738     0.156069     0.008734
  C     -3.705467     0.979374    -0.236230
  C     -2.409298     0.371282    -0.124130
  H     -3.978399    -3.926429     0.821371
  H     -1.629352    -4.734873     0.897076
  H      0.272305    -3.142559     0.464720
  C     -3.703612     2.350847    -0.624034
  N     -1.226628     1.057991    -0.302340
  C     -1.273679     2.351881    -0.660282
  C     -2.500986     3.022231    -0.842280
  H     -4.640756     2.895424    -0.777007
  H     -0.314201     2.865223    -0.812221
  H     -2.496598     4.076097    -1.155350
  C      2.496780     3.281393     1.097144
  C      1.589236     2.229096     0.976639
  C      3.433235     3.501499     0.050373
  N      1.562974     1.391045    -0.092798
  C      2.465831     1.592091    -1.095825
  C      3.394528     2.622234    -1.067815
  H      2.425578     0.888787    -1.941851
  H      4.104868     2.768236    -1.894250
  O     -5.856275    -1.926713     0.459842
  H     -5.716913    -2.889017     0.536202
  N     -6.176673     0.589125    -0.000256
  H     -6.852219    -0.167688     0.140183
  C     -6.722797     1.934800    -0.052098
  H     -7.797903     1.880927     0.200626
  H     -6.239785     2.605751     0.689908
  H     -6.645835     2.390143    -1.064224
  C      4.045138    -3.004182    -0.362925
  C      3.073860    -2.914304    -1.399484
  C      3.858476    -2.194102     0.790048
  C      1.991850    -2.059703    -1.246763
  C      2.747458    -1.352821     0.850559
  N      1.819787    -1.282112    -0.136993
  H      3.189908    -3.527981    -2.304351
  H      1.214331    -1.987953    -2.024625
  H      4.563789    -2.206367     1.631565
  H      2.585129    -0.701692     1.723975
  H      0.836332     2.048461     1.761572
  H      2.460856     3.916405     1.992287
  O      4.348219     4.463334     0.021185
  C      4.458054     5.399372     1.112850
  H      3.519456     5.981594     1.229158
  H      4.707456     4.874592     2.059351
  H      5.283080     6.080484     0.839690
  O      5.052476    -3.845743    -0.562607
  C      6.079282    -4.005338     0.437585
  H      6.615260    -3.047801     0.608676
  H      5.648071    -4.382894     1.388872
  H      6.780909    -4.752929     0.027699
59
(EPHEN)M2T(EPhen)2CuQ SCF Done: -3106.25012817 A.U.
  Cu     0.481824    -0.013002     0.036774
  C     -3.172421    -1.426212     2.826969
  C     -1.846039    -1.632954     3.306224
  C     -3.350136    -0.823695     1.562966
  C     -0.769827    -1.275498     2.504282
  C     -2.195196    -0.462889     0.795568
  N     -0.921742    -0.732470     1.253698
  C     -4.624320    -0.539324     0.967813
  C     -4.778122     0.088244    -0.337786
  C     -3.584451     0.455295    -1.094554
  C     -2.314839     0.196229    -0.456176
  H     -4.021968    -1.731073     3.459006
  H     -1.666549    -2.070918     4.297798
  H      0.268183    -1.415963     2.845431
  C     -3.552213     1.028861    -2.381493
  N     -1.116149     0.553706    -1.055931
  C     -1.126912     1.077226    -2.297619
  C     -2.312300     1.325700    -2.996998
  H     -4.467180     1.247729    -2.939040
  H     -0.143912     1.303573    -2.742933
  H     -2.274391     1.753763    -4.008060
  C      3.666391     2.641949     0.977341
  C      2.850249     1.535012     0.746613
  C      3.296090     3.893192     0.415215
  N      1.708096     1.585563     0.011377
  C      1.344456     2.790402    -0.512275
  C      2.095067     3.945218    -0.344266
  H      0.398476     2.817113    -1.071088
  H      1.771749     4.902149    -0.778514
  O     -5.781987    -0.832099     1.576814
  H     -5.650238    -1.245435     2.455657
  N     -6.060256     0.274366    -0.716919
  H     -6.741396    -0.066678    -0.025380
  C     -6.626266     0.883628    -1.911857
  H     -7.725964     0.895097    -1.806984
  H     -6.274369     1.929270    -2.033012
  H     -6.369270     0.300951    -2.821684
  C      3.574153    -3.669937    -0.604433
  C      2.410718    -3.835575     0.195972
  C      3.826612    -2.378618    -1.140414
  C      1.582251    -2.747135     0.428850
  C      2.939025    -1.344205    -0.845208
  N      1.834779    -1.503279    -0.069481
  H      2.177033    -4.826571     0.610908
  H      0.663544    -2.860776     1.021299
  H      4.692484    -2.171600    -1.783338
  H      3.107131    -0.335991    -1.254193
  H      3.110977     0.554973     1.175703
  H      4.568961     2.521067     1.591078
  O      3.972903     5.029322     0.541389
  C      5.197146     5.066708     1.301328
  H      5.012309     4.791877     2.361459
  H      5.959762     4.393679     0.855308
  H      5.550297     6.111528     1.247230
  O      4.329672    -4.746769    -0.790669
  C      5.523845    -4.667831    -1.593745
  H      5.279280    -4.378401    -2.637807
  H      6.249022    -3.950604    -1.154175
  H      5.957580    -5.683262    -1.584502
59
(EPHEN)M2T(EPhen)2Cu SCF Done: -3106.31194685 A.U.
  Cu     0.531252    -0.032475     0.011151
  C     -3.172535    -1.258448     2.909772
  C     -1.882870    -1.409998     3.409435
  C     -3.366389    -0.781753     1.577750
  C     -0.779076    -1.117111     2.571789
  C     -2.189650    -0.458652     0.829982
  N     -0.934803    -0.645030     1.327118
  C     -4.644663    -0.558029     0.978465
  C     -4.790576    -0.006930    -0.337851
  C     -3.586135     0.283273    -1.113101
  C     -2.303723     0.087700    -0.497895
  H     -4.026543    -1.504107     3.562089
  H     -1.710675    -1.768419     4.434765
  H      0.256333    -1.277633     2.912914
  C     -3.563113     0.703064    -2.473848
  N     -1.127985     0.369013    -1.135094
  C     -1.146248     0.808314    -2.400582
  C     -2.350514     0.953575    -3.118067
  H     -4.489307     0.821032    -3.045341
  H     -0.170341     1.039171    -2.857848
  H     -2.328042     1.266875    -4.171924
  C      3.604581     2.778759     0.925797
  C      2.819460     1.638858     0.747926
  C      3.174743     4.000748     0.343359
  N      1.656870     1.629403     0.046889
  C      1.241460     2.805797    -0.502431
  C      1.954431     3.991005    -0.385964
  H      0.285823     2.779337    -1.046935
  H      1.590419     4.923666    -0.840378
  O     -5.813468    -0.797010     1.614834
  H     -5.699399    -1.258938     2.468070
  N     -6.071848     0.184172    -0.752244
  H     -6.766664    -0.172298    -0.086652
  C     -6.603717     0.902868    -1.899464
  H     -7.679680     1.086840    -1.723351
  H     -6.105755     1.886021    -2.028888
  H     -6.516067     0.318154    -2.841757
  C      3.685898    -3.655148    -0.512545
  C      2.482063    -3.835372     0.222023
  C      3.945846    -2.364724    -1.045965
  C      1.621585    -2.759698     0.391599
  C      3.020256    -1.345723    -0.817347
  N      1.874173    -1.516902    -0.110047
  H      2.247043    -4.825822     0.637534
  H      0.675352    -2.880597     0.939620
  H      4.846815    -2.147221    -1.634944
  H      3.193416    -0.336333    -1.223042
  H      3.126685     0.677755     1.190310
  H      4.529682     2.705436     1.512954
  O      3.814716     5.164087     0.421964
  C      5.055363     5.261567     1.147378
  H      4.908785     5.006861     2.218595
  H      5.829703     4.604075     0.698003
  H      5.371334     6.316014     1.059319
  O      4.471685    -4.720267    -0.642624
  C      5.706597    -4.625009    -1.378144
  H      5.516386    -4.348729    -2.437074
  H      6.393087    -3.890366    -0.906078
  H      6.158534    -5.631674    -1.335513
59
(EPHEN)M2T(EPhen)2FeQ SCF Done: -2729.54383546 A.U.
  Fe     0.642310     0.013485     0.036192
  C     -3.089264    -0.049413     3.131509
  C     -1.813069    -0.107799     3.674876
  C     -3.268084     0.045125     1.712654
  C     -0.686895    -0.078008     2.812798
  C     -2.070698     0.050747     0.918945
  N     -0.820388    -0.002524     1.481087
  C     -4.532424     0.105359     1.066281
  C     -4.667030     0.127309    -0.354459
  C     -3.452572     0.179320    -1.160008
  C     -2.168517     0.116040    -0.509206
  H     -3.956988    -0.089204     3.809733
  H     -1.663476    -0.180446     4.761903
  H      0.340282    -0.116840     3.208307
  C     -3.416282     0.332909    -2.577076
  N     -0.985169     0.142216    -1.211301
  C     -0.998242     0.262817    -2.546184
  C     -2.204405     0.374779    -3.266491
  H     -4.343296     0.435714    -3.150354
  H     -0.019306     0.276117    -3.052081
  H     -2.182454     0.493565    -4.359290
  C      3.901110     2.757558     0.494010
  C      3.060864     1.646932     0.509947
  C      3.440012     3.953717    -0.123829
  N      1.815349     1.643583    -0.039584
  C      1.371771     2.794097    -0.631561
  C      2.136364     3.947845    -0.696633
  H      0.357856     2.759322    -1.060864
  H      1.755947     4.859391    -1.179548
  O     -5.716245     0.092653     1.739837
  H     -5.608736     0.268578     2.693219
  N     -5.944792     0.119297    -0.830089
  H     -6.644699     0.149079    -0.083087
  C     -6.455525    -0.086283    -2.175503
  H     -7.536181    -0.310027    -2.103774
  H     -6.350270     0.814923    -2.819476
  H     -5.969607    -0.951616    -2.674390
  C      3.079815    -4.161244    -0.086613
  C      1.868777    -4.031800     0.650976
  C      3.557257    -3.018978    -0.788331
  C      1.205267    -2.815298     0.658430
  C      2.821784    -1.838121    -0.721351
  N      1.664876    -1.716707    -0.014335
  H      1.478140    -4.899403     1.201893
  H      0.264666    -2.683900     1.216533
  H      4.482397    -3.042809    -1.379454
  H      3.163427    -0.936335    -1.256040
  H      3.387158     0.706315     0.983827
  H      4.893798     2.686721     0.958166
  O      4.122605     5.086969    -0.213699
  C      5.449378     5.191340     0.344259
  H      5.428864     5.022536     1.441533
  H      6.140000     4.473497    -0.146409
  H      5.779417     6.223951     0.134871
  O      3.667719    -5.349581    -0.058732
  C      4.895734    -5.578397    -0.781186
  H      4.746203    -5.422546    -1.870362
  H      5.704164    -4.918455    -0.401771
  H      5.160101    -6.633442    -0.591299
59
(EPHEN)M2T(EPhen)2FeS SCF Done: -2729.49080045 A.U.
  Fe     0.651969    -0.091610     0.039334
  C     -3.009325    -0.702969     3.122104
  C     -1.696909    -0.718189     3.668650
  C     -3.175616    -0.578863     1.725398
  C     -0.607115    -0.601790     2.812116
  C     -2.009016    -0.469562     0.895906
  N     -0.734313    -0.470279     1.457082
  C     -4.447758    -0.566721     1.064536
  C     -4.594192    -0.455306    -0.367287
  C     -3.393713    -0.370047    -1.199330
  C     -2.119354    -0.366889    -0.517465
  H     -3.869242    -0.794601     3.805400
  H     -1.537243    -0.818867     4.750906
  H      0.425068    -0.604540     3.198294
  C     -3.370986    -0.315000    -2.606642
  N     -0.919771    -0.266917    -1.225764
  C     -0.947838    -0.218972    -2.580927
  C     -2.135477    -0.246113    -3.305490
  H     -4.291622    -0.333737    -3.195778
  H      0.030507    -0.151445    -3.084554
  H     -2.114644    -0.209023    -4.403248
  C      2.981186     3.478778     0.597760
  C      2.494973     2.173613     0.584869
  C      2.226869     4.493745    -0.054704
  N      1.332182     1.815741    -0.024407
  C      0.606170     2.790606    -0.649453
  C      1.009999     4.115746    -0.689729
  H     -0.330474     2.462796    -1.127537
  H      0.409221     4.881381    -1.201247
  O     -5.609510    -0.665634     1.737291
  H     -5.474637    -0.731395     2.704567
  N     -5.877733    -0.452312    -0.803888
  H     -6.560249    -0.555656    -0.042895
  C     -6.439492    -0.307420    -2.137652
  H     -7.539657    -0.260477    -2.045379
  H     -6.091782     0.627646    -2.624125
  H     -6.186119    -1.173632    -2.785700
  C      4.122400    -3.452754    -0.150443
  C      2.898135    -3.674420     0.542444
  C      4.310055    -2.194106    -0.788126
  C      1.942938    -2.671258     0.569719
  C      3.293695    -1.245689    -0.706377
  N      2.125472    -1.461474    -0.042506
  H      2.728753    -4.638620     1.042883
  H      0.982552    -2.809863     1.092322
  H      5.227122    -1.952298    -1.341635
  H      3.404437    -0.261691    -1.191264
  H      3.053635     1.364622     1.084460
  H      3.928178     3.694464     1.110147
  O      2.559458     5.776087    -0.123872
  C      3.772087     6.253580     0.495132
  H      3.748010     6.082134     1.591968
  H      4.662261     5.765168     0.045529
  H      3.803106     7.338215     0.290913
  O      4.995847    -4.450277    -0.144646
  C      6.261799    -4.322597    -0.825504
  H      6.108523    -4.158766    -1.912971
  H      6.861623    -3.496456    -0.388807
  H      6.783179    -5.282645    -0.665761
59
(EPHEN)M2T(EPhen)2FeT SCF Done: -2729.54918181 A.U.
  Fe    -0.339105     0.031198     0.050585
  C      3.219416     3.175664     0.532633
  C      1.916965     3.639469     0.667025
  C      3.456065     1.794165     0.241700
  C      0.823016     2.752553     0.503496
  C      2.292394     0.965712     0.123620
  N      1.007190     1.447791     0.229606
  C      4.735335     1.193499     0.092410
  C      4.906925    -0.207556    -0.137202
  C      3.715091    -1.038777    -0.270637
  C      2.425506    -0.424023    -0.107969
  H      4.053896     3.881902     0.670112
  H      1.716658     4.694835     0.902107
  H     -0.212541     3.103601     0.604905
  C      3.692528    -2.427293    -0.585815
  N      1.234031    -1.120128    -0.183257
  C      1.265445    -2.433276    -0.476332
  C      2.480487    -3.111098    -0.694242
  H      4.620116    -2.980196    -0.763864
  H      0.300495    -2.953960    -0.546747
  H      2.462261    -4.180991    -0.946556
  C     -3.483694    -2.709103    -0.752224
  C     -2.569195    -1.657736    -0.811775
  C     -3.434832    -3.600588     0.353273
  N     -1.609145    -1.454125     0.127554
  C     -1.559721    -2.310217     1.194196
  C     -2.439799    -3.370640     1.345684
  H     -0.769695    -2.124306     1.940269
  H     -2.379754    -4.039158     2.216510
  O      5.902123     1.887798     0.192300
  H      5.767568     2.853762     0.200021
  N      6.196859    -0.638373    -0.220606
  H      6.876178     0.123936    -0.141852
  C      6.746060    -1.981749    -0.291622
  H      7.840106    -1.914692    -0.146594
  H      6.344727    -2.637550     0.510495
  H      6.574838    -2.462703    -1.279966
  C     -4.055673     3.041086    -0.002518
  C     -3.861475     2.140662     1.081506
  C     -3.110189     3.010561    -1.064726
  C     -2.778760     1.273658     1.064493
  C     -2.042482     2.117558    -0.988275
  N     -1.862120     1.258745     0.052273
  H     -4.576988     2.138432     1.916316
  H     -2.618709     0.553139     1.881256
  H     -3.192709     3.669521    -1.939255
  H     -1.285063     2.087174    -1.789108
  H     -2.598238    -0.937804    -1.644517
  H     -4.224056    -2.817103    -1.555982
  O     -4.241167    -4.636626     0.549223
  C     -5.276519    -4.946967    -0.406042
  H     -6.001536    -4.109630    -0.486908
  H     -4.839128    -5.177882    -1.400381
  H     -5.788365    -5.841751    -0.010418
  O     -5.114045     3.839634     0.066872
  C     -5.389832     4.781199    -0.990385
  H     -4.559525     5.511323    -1.094791
  H     -5.565192     4.254465    -1.952253
  H     -6.309991     5.310097    -0.685819
59
(EPHEN)M2T(EPhen)2Fe SCF Done: -2729.52515573 A.U.
  Fe    -0.001220     1.189593    -0.030996
  C      0.001407    -2.191941     3.172659
  C      0.000117    -0.872265     3.615917
  C      0.001777    -2.468669     1.767007
  C     -0.000814     0.205648     2.691878
  C      0.000963    -1.326120     0.909205
  N     -0.000342    -0.030464     1.368907
  C      0.003041    -3.751171     1.150630
  C      0.003793    -3.934153    -0.272458
  C      0.002528    -2.753318    -1.132887
  C      0.001341    -1.470299    -0.494471
  H      0.002182    -3.002511     3.918663
  H     -0.000190    -0.642874     4.691543
  H     -0.001902     1.255893     3.021088
  C      0.001914    -2.715748    -2.558989
  N      0.000138    -0.272692    -1.180467
  C     -0.000170    -0.274999    -2.523584
  C      0.000602    -1.492811    -3.236347
  H      0.002277    -3.635750    -3.151259
  H     -0.001111     0.701741    -3.032319
  H      0.000127    -1.465333    -4.335572
  C     -3.645543     3.164186    -0.212037
  C     -2.307552     2.777372    -0.180279
  C     -4.646601     2.159277    -0.111576
  N     -1.900161     1.482264    -0.057689
  C     -2.863157     0.516576     0.038668
  C     -4.217751     0.807955     0.016275
  H     -2.504750    -0.518890     0.137509
  H     -4.971193     0.011129     0.095992
  O      0.004126    -4.915476     1.856044
  H      0.002399    -4.772224     2.820744
  N      0.005338    -5.228743    -0.696779
  H      0.005760    -5.903288     0.073550
  C      0.009298    -5.783352    -2.039455
  H      0.012483    -6.885678    -1.956501
  H     -0.897330    -5.497928    -2.615991
  H      0.916124    -5.492299    -2.612846
  C      4.642661     2.167094    -0.111113
  C      4.216065     0.815073     0.016855
  C      3.639918     3.170319    -0.211613
  C      2.861952     0.521438     0.039261
  C      2.302573     2.781264    -0.179812
  N      1.897355     1.485493    -0.057156
  H      4.970815     0.019494     0.096642
  H      2.505293    -0.514626     0.138184
  H      3.885768     4.235674    -0.312708
  H      1.509127     3.547349    -0.256371
  H     -1.515376     3.544771    -0.256835
  H     -3.893207     4.229126    -0.313079
  O     -5.957011     2.370284    -0.126549
  C     -6.480309     3.708585    -0.252819
  H     -6.157387     4.340130     0.601712
  H     -6.164433     4.165948    -1.214272
  H     -7.579141     3.601420    -0.238239
  O      5.952716     2.380295    -0.126124
  C      6.473752     3.719480    -0.252396
  H      6.156981     4.176353    -1.213788
  H      6.149881     4.350446     0.602203
  H      7.572764     3.614160    -0.237960
59
(EPHEN)M2T(EPhen)2NiQ SCF Done: -2974.10619042 A.U.
  Ni     0.546006    -0.296258    -0.566313
  C     -2.422302    -0.988929     3.126402
  C     -1.021630    -0.963899     3.395928
  C     -2.862557    -0.795558     1.798436
  C     -0.131944    -0.766489     2.348622
  C     -1.890560    -0.577805     0.769852
  N     -0.540267    -0.591709     1.051492
  C     -4.236600    -0.803986     1.385399
  C     -4.661526    -0.606771     0.005574
  C     -3.652393    -0.357469    -1.018789
  C     -2.276270    -0.347086    -0.579897
  H     -3.123359    -1.152777     3.960547
  H     -0.643300    -1.100830     4.418318
  H      0.957109    -0.748194     2.512144
  C     -3.892198    -0.116947    -2.387435
  N     -1.228958    -0.125087    -1.466342
  C     -1.504296     0.081775    -2.770575
  C     -2.810244     0.102827    -3.271891
  H     -4.904873    -0.091990    -2.799547
  H     -0.637584     0.239638    -3.434153
  H     -2.986526     0.286396    -4.340529
  C      2.471317     3.196995     0.887749
  C      2.065269     1.891546     0.611612
  C      1.896579     4.262588     0.143562
  N      1.146648     1.584132    -0.337441
  C      0.580943     2.604112    -1.040763
  C      0.925877     3.933442    -0.842208
  H     -0.178467     2.321430    -1.784673
  H      0.460381     4.736930    -1.430886
  O     -5.243161    -1.009797     2.247155
  H     -4.927794    -1.156198     3.163425
  N     -5.996918    -0.681733    -0.179385
  H     -6.517686    -0.855621     0.690582
  C     -6.803647    -0.576834    -1.386632
  H     -7.859413    -0.754567    -1.114148
  H     -6.725970     0.435315    -1.837045
  H     -6.502353    -1.337212    -2.136985
  C      4.566083    -2.881146    -0.163207
  C      3.338852    -3.308985     0.416311
  C      4.588374    -1.614948    -0.808939
  C      2.223046    -2.490636     0.325966
  C      3.416545    -0.860575    -0.845870
  N      2.243942    -1.274925    -0.297633
  H      3.292503    -4.283717     0.922835
  H      1.257792    -2.797640     0.759124
  H      5.496782    -1.216552    -1.280038
  H      3.400869     0.126171    -1.335978
  H      2.492095     1.041668     1.166730
  H      3.222467     3.369915     1.669871
  O      2.184661     5.551947     0.290304
  C      3.154571     5.973460     1.268869
  H      2.829247     5.695461     2.293858
  H      4.152545     5.537820     1.049715
  H      3.206226     7.073242     1.184001
  O      5.598610    -3.708797    -0.049260
  C      6.877703    -3.360927    -0.616044
  H      6.800308    -3.234133    -1.716655
  H      7.279202    -2.437233    -0.147939
  H      7.545664    -4.210206    -0.388414
59
(EPHEN)M2T(EPhen)2NiT SCF Done: -2974.16117055 A.U.
  Ni     0.585525    -0.339836    -0.559850
  C     -2.398767    -1.057612     3.112122
  C     -1.034750    -1.084880     3.378333
  C     -2.866752    -0.845110     1.775960
  C     -0.110772    -0.891898     2.318953
  C     -1.858176    -0.679267     0.770860
  N     -0.522981    -0.708513     1.059307
  C     -4.234179    -0.815724     1.382627
  C     -4.641196    -0.646577     0.020032
  C     -3.609258    -0.457931    -0.996255
  C     -2.228911    -0.476642    -0.593432
  H     -3.103162    -1.207111     3.946569
  H     -0.661530    -1.250406     4.399428
  H      0.976857    -0.885965     2.491744
  C     -3.836933    -0.240221    -2.386213
  N     -1.190857    -0.297946    -1.475127
  C     -1.448465    -0.111786    -2.777787
  C     -2.768590    -0.076947    -3.269838
  H     -4.853054    -0.194176    -2.789559
  H     -0.580438     0.016711    -3.444757
  H     -2.947170     0.081588    -4.343080
  C      2.248925     3.273560     0.912262
  C      1.921729     1.945069     0.641991
  C      1.660852     4.296616     0.119975
  N      1.066697     1.573512    -0.344137
  C      0.491786     2.553774    -1.097030
  C      0.760086     3.901715    -0.907477
  H     -0.208943     2.223826    -1.878206
  H      0.288376     4.670305    -1.536499
  O     -5.264872    -0.983478     2.251999
  H     -4.974530    -1.043184     3.181400
  N     -5.985494    -0.681488    -0.196044
  H     -6.523147    -0.810547     0.666525
  C     -6.757579    -0.627496    -1.425958
  H     -7.821681    -0.783791    -1.170632
  H     -6.680420     0.360169    -1.930900
  H     -6.465149    -1.429020    -2.138032
  C      4.732695    -2.695504    -0.141663
  C      3.521431    -3.219606     0.391124
  C      4.690089    -1.405941    -0.738766
  C      2.359550    -2.468106     0.304449
  C      3.475232    -0.723619    -0.776262
  N      2.317671    -1.229094    -0.272372
  H      3.523593    -4.215148     0.857808
  H      1.406675    -2.853480     0.700127
  H      5.582051    -0.934729    -1.172660
  H      3.409585     0.277782    -1.230858
  H      2.364505     1.127893     1.232929
  H      2.951304     3.497142     1.726262
  O      1.877140     5.600415     0.255052
  C      2.774413     6.088613     1.271959
  H      2.411771     5.812408     2.284764
  H      3.802603     5.700738     1.110768
  H      2.774622     7.187858     1.167209
  O      5.810892    -3.462062    -0.033803
  C      7.079130    -3.016620    -0.556575
  H      7.017472    -2.852431    -1.653143
  H      7.413176    -2.089570    -0.044381
  H      7.791866    -3.832895    -0.344730
59
(EPHEN)M2T(EPhen)2Ni SCF Done: -2974.18727352 A.U.
  Ni     0.320641    -0.066510    -0.074229
  C     -3.137305    -3.237124     0.425869
  C     -1.827958    -3.696149     0.462391
  C     -3.394785    -1.842768     0.224927
  C     -0.746279    -2.791676     0.296006
  C     -2.242129    -1.004077     0.091215
  N     -0.954128    -1.478508     0.110826
  C     -4.680299    -1.238408     0.172586
  C     -4.864011     0.172482     0.022494
  C     -3.682127     1.013053    -0.138333
  C     -2.388297     0.393653    -0.072868
  H     -3.959699    -3.956966     0.565158
  H     -1.608211    -4.761802     0.621184
  H      0.293482    -3.142436     0.317814
  C     -3.672468     2.415065    -0.394978
  N     -1.203054     1.086976    -0.192366
  C     -1.241211     2.407705    -0.425446
  C     -2.466125     3.098232    -0.541225
  H     -4.606279     2.976770    -0.497775
  H     -0.280914     2.929715    -0.531585
  H     -2.454855     4.177771    -0.748721
  C      2.666091     3.143174     1.101523
  C      1.751927     2.091837     1.032833
  C      3.418968     3.475073    -0.058307
  N      1.551533     1.367726    -0.097257
  C      2.274443     1.670547    -1.211869
  C      3.198544     2.705171    -1.234899
  H      2.089258     1.052868    -2.103515
  H      3.766364     2.938049    -2.147185
  O     -5.840196    -1.939632     0.298300
  H     -5.706842    -2.904418     0.246196
  N     -6.156087     0.604181     0.030672
  H     -6.831401    -0.162060     0.105711
  C     -6.705197     1.949244     0.058868
  H     -7.788486     1.874991     0.267345
  H     -6.253425     2.564607     0.866072
  H     -6.593566     2.478010    -0.913460
  C      3.999914    -2.988339    -0.308461
  C      3.136535    -2.775051    -1.419985
  C      3.712015    -2.292256     0.897409
  C      2.057309    -1.913011    -1.290316
  C      2.610459    -1.437394     0.936258
  N      1.791028    -1.251832    -0.127075
  H      3.333025    -3.299789    -2.365989
  H      1.361453    -1.742900    -2.126639
  H      4.331202    -2.403657     1.797398
  H      2.364827    -0.876689     1.851143
  H      1.139789     1.820856     1.907656
  H      2.778032     3.690300     2.047014
  O      4.317599     4.448028    -0.143318
  C      4.606529     5.278336     1.000475
  H      3.700386     5.833046     1.323824
  H      5.007559     4.669694     1.838350
  H      5.376282     5.993984     0.662142
  O      5.010909    -3.827850    -0.493478
  C      5.934891    -4.106881     0.578793
  H      6.462973    -3.182261     0.894182
  H      5.409323    -4.566744     1.442288
  H      6.663649    -4.825438     0.164412
59
(EPHEN)M2T(EPhen)2PdT SCF Done: -1593.71883768 A.U.
  Pd     0.572220    -0.235798     0.999102
  C     -3.927294     1.468493     2.101934
  C     -2.840660     1.939118     2.828813
  C     -3.733709     0.469193     1.099734
  C     -1.549668     1.421513     2.561240
  C     -2.390735     0.018607     0.880921
  N     -1.338648     0.495879     1.613928
  C     -4.785156    -0.076154     0.302744
  C     -4.549458    -1.044495    -0.725164
  C     -3.187679    -1.533031    -0.920217
  C     -2.124822    -0.971892    -0.128207
  H     -4.926713     1.882932     2.312282
  H     -2.967181     2.701951     3.610637
  H     -0.670941     1.763277     3.130238
  C     -2.812817    -2.583665    -1.806060
  N     -0.825103    -1.365692    -0.280582
  C     -0.496229    -2.319093    -1.157490
  C     -1.480903    -2.983320    -1.917479
  H     -3.563503    -3.108055    -2.405671
  H      0.574502    -2.565178    -1.247733
  H     -1.193010    -3.801628    -2.593278
  C      2.607509     3.486480    -0.403787
  C      2.279000     2.254761     0.168489
  C      1.656440     4.124485    -1.243431
  N      1.089943     1.641364    -0.036804
  C      0.176189     2.244507    -0.841472
  C      0.414088     3.466228    -1.458599
  H     -0.780197     1.715128    -0.985478
  H     -0.339226     3.935172    -2.107768
  O     -6.081566     0.293136     0.434391
  H     -6.242295     0.851557     1.219324
  N     -5.651703    -1.447147    -1.415111
  H     -6.522635    -1.055039    -1.041574
  C     -5.780152    -2.238195    -2.628250
  H     -6.804627    -2.102737    -3.021708
  H     -5.068972    -1.902218    -3.411252
  H     -5.637515    -3.326013    -2.443472
  C      4.897604    -2.506849     0.234200
  C      4.188945    -2.649745     1.458017
  C      4.330801    -1.667878    -0.762636
  C      2.988130    -1.975939     1.634212
  C      3.119667    -1.027695    -0.494522
  N      2.445854    -1.166005     0.676329
  H      4.600554    -3.291202     2.250414
  H      2.425822    -2.077542     2.575984
  H      4.816862    -1.506080    -1.733983
  H      2.661511    -0.364850    -1.245986
  H      2.998597     1.732881     0.820471
  H      3.588960     3.930151    -0.189450
  O      1.824328     5.294434    -1.854616
  C      3.050697     6.031025    -1.684499
  H      3.206794     6.299858    -0.618090
  H      3.917739     5.450504    -2.065475
  H      2.932460     6.951465    -2.283061
  O      6.040899    -3.176666     0.124311
  C      6.824316    -3.085338    -1.080763
  H      6.253720    -3.466776    -1.954191
  H      7.151848    -2.039463    -1.261794
  H      7.709030    -3.724139    -0.911447
59
(EPHEN)M2T(EPhen)2Pd SCF Done: -1593.78587600 A.U.
  Pd     0.304465    -0.057112    -0.073465
  C     -3.330366    -3.237079     0.140274
  C     -2.035507    -3.734084     0.135102
  C     -3.556754    -1.824620     0.070127
  C     -0.933461    -2.842157     0.062478
  C     -2.388255    -0.993796     0.020391
  N     -1.117145    -1.516167     0.008601
  C     -4.836558    -1.207229     0.070808
  C     -5.006398     0.211687     0.061614
  C     -3.815792     1.049708    -0.026268
  C     -2.521526     0.420716    -0.025381
  H     -4.171746    -3.944914     0.210884
  H     -1.843833    -4.815329     0.190657
  H      0.101899    -3.210343     0.052769
  C     -3.810338     2.469071    -0.153922
  N     -1.348279     1.143413    -0.093267
  C     -1.384477     2.478423    -0.194399
  C     -2.611156     3.173370    -0.237677
  H     -4.748388     3.030684    -0.203507
  H     -0.421304     3.005563    -0.252061
  H     -2.607236     4.267777    -0.340858
  C      2.886737     3.214514     1.019769
  C      1.953418     2.177864     1.000722
  C      3.561754     3.554597    -0.184015
  N      1.655070     1.475859    -0.123854
  C      2.303668     1.791818    -1.282676
  C      3.244338     2.809316    -1.353296
  H      2.043336     1.200532    -2.173635
  H      3.748635     3.047994    -2.300627
  O     -6.002527    -1.907377     0.126674
  H     -5.880374    -2.860224    -0.042384
  N     -6.294093     0.652989     0.119928
  H     -6.975048    -0.112022     0.118380
  C     -6.834108     1.989317     0.307597
  H     -7.912192     1.896031     0.534971
  H     -6.358343     2.511804     1.164739
  H     -6.744928     2.620752    -0.603959
  C      4.092941    -3.105011    -0.165538
  C      3.328349    -2.834153    -1.334458
  C      3.709919    -2.456327     1.039472
  C      2.251316    -1.962626    -1.260745
  C      2.614624    -1.592543     1.023522
  N      1.887787    -1.347047    -0.096694
  H      3.599628    -3.318858    -2.283266
  H      1.640660    -1.742036    -2.149997
  H      4.248286    -2.612826     1.983573
  H      2.297256    -1.075984     1.942500
  H      1.412327     1.896382     1.917905
  H      3.076075     3.740769     1.964739
  O      4.469824     4.513767    -0.316740
  C      4.853281     5.318495     0.817104
  H      3.982299     5.882160     1.213438
  H      5.301663     4.688627     1.614335
  H      5.609763     6.027426     0.437182
  O      5.108442    -3.949075    -0.300659
  C      5.936697    -4.282320     0.832269
  H      6.443831    -3.377652     1.229385
  H      5.336980    -4.771038     1.629049
  H      6.691973    -4.991663     0.450746
59
(EPHEN)M2T(EPhen)2ZnT SCF Done: -3245.14710209 A.U.
  Zn     0.568017     0.001143     0.062439
  C     -3.160929    -0.391036     3.115143
  C     -1.853008    -0.463185     3.672788
  C     -3.299499    -0.214858     1.721150
  C     -0.756001    -0.360916     2.829045
  C     -2.122598    -0.113951     0.906276
  N     -0.862907    -0.193095     1.470719
  C     -4.564314    -0.131640     1.051633
  C     -4.698151     0.043058    -0.385702
  C     -3.491519     0.160410    -1.198505
  C     -2.222847     0.075070    -0.508695
  H     -4.031539    -0.472687     3.786069
  H     -1.706689    -0.596806     4.753347
  H      0.271280    -0.412665     3.223244
  C     -3.459558     0.355426    -2.594037
  N     -1.022898     0.177492    -1.201210
  C     -1.039168     0.358750    -2.539388
  C     -2.221895     0.455046    -3.274018
  H     -4.376564     0.437037    -3.183598
  H     -0.055257     0.430899    -3.031511
  H     -2.188450     0.605134    -4.361690
  C      3.781333     2.796162     0.604993
  C      2.972648     1.660852     0.579354
  C      3.304701     3.987233    -0.007526
  N      1.747007     1.631089    -0.004466
  C      1.287052     2.775064    -0.589195
  C      2.019383     3.952269    -0.616658
  H      0.285784     2.716135    -1.044724
  H      1.625585     4.859970    -1.095881
  O     -5.730431    -0.217179     1.707561
  H     -5.608491    -0.337754     2.672610
  N     -5.975439     0.076938    -0.823032
  H     -6.663580    -0.018780    -0.064383
  C     -6.532757     0.212419    -2.161238
  H     -7.633282     0.153273    -2.084523
  H     -6.267204     1.192005    -2.611625
  H     -6.183843    -0.604789    -2.826408
  C      3.316846    -3.968303    -0.211238
  C      2.122637    -3.932631     0.561236
  C      3.700373    -2.782746    -0.895729
  C      1.384870    -2.759772     0.616804
  C      2.894186    -1.651503    -0.777326
  N      1.755962    -1.621155    -0.037719
  H      1.802287    -4.835888     1.099909
  H      0.452649    -2.698783     1.200741
  H      4.606959    -2.733613    -1.513327
  H      3.162425    -0.716274    -1.295210
  H      3.311202     0.721916     1.046798
  H      4.761273     2.745963     1.097875
  O      3.958035     5.142449    -0.061788
  C      5.263423     5.270120     0.536245
  H      5.216915     5.082657     1.629931
  H      5.987424     4.578150     0.056099
  H      5.574368     6.313809     0.353718
  O      3.980321    -5.118980    -0.228954
  C      5.198181    -5.246304    -0.989361
  H      5.009130    -5.073856    -2.070117
  H      5.972673    -4.543341    -0.615769
  H      5.538635    -6.285424    -0.835646
59
(EPHEN)M2T(EPhen)2Zn SCF Done: -3245.20052470 A.U.
  Zn     0.606446     0.002346     0.046882
  C     -3.117101    -0.224600     3.120918
  C     -1.844988    -0.305931     3.669018
  C     -3.288566    -0.070832     1.706099
  C     -0.714483    -0.241515     2.814236
  C     -2.087369    -0.032612     0.918594
  N     -0.845536    -0.112872     1.487533
  C     -4.551489     0.012237     1.059815
  C     -4.683229     0.081875    -0.359199
  C     -3.467456     0.173948    -1.158574
  C     -2.182813     0.097383    -0.510139
  H     -3.989067    -0.293853     3.791192
  H     -1.701241    -0.424408     4.752713
  H      0.310630    -0.299149     3.212167
  C     -3.434018     0.383414    -2.569014
  N     -1.006201     0.168467    -1.213218
  C     -1.016949     0.335566    -2.541363
  C     -2.224854     0.461603    -3.257697
  H     -4.363206     0.501492    -3.135812
  H     -0.038426     0.381094    -3.045754
  H     -2.204687     0.622321    -4.345068
  C      3.817871     2.787163     0.539663
  C      3.005736     1.654988     0.529492
  C      3.336520     3.979018    -0.069267
  N      1.770462     1.628021    -0.037062
  C      1.305939     2.772841    -0.619466
  C      2.041859     3.946691    -0.659884
  H      0.299096     2.718487    -1.062781
  H      1.644007     4.854348    -1.135921
  O     -5.736299    -0.029323     1.730025
  H     -5.633080     0.122862     2.688018
  N     -5.959247     0.079467    -0.838829
  H     -6.661053     0.079165    -0.092944
  C     -6.466042    -0.095810    -2.190543
  H     -7.542445    -0.341299    -2.125843
  H     -6.377684     0.825636    -2.807739
  H     -5.964659    -0.937383    -2.713830
  C      3.203290    -4.059594    -0.145157
  C      2.004832    -3.974919     0.618017
  C      3.631366    -2.894504    -0.839705
  C      1.306427    -2.778253     0.655511
  C      2.863260    -1.736163    -0.740989
  N      1.720020    -1.659301    -0.009824
  H      1.649941    -4.860812     1.163900
  H      0.373803    -2.682604     1.233762
  H      4.543739    -2.882630    -1.450634
  H      3.166797    -0.817276    -1.268498
  H      3.348326     0.716700     0.995283
  H      4.804898     2.734903     1.018041
  O      3.992031     5.130365    -0.136147
  C      5.307740     5.258433     0.441361
  H      5.276920     5.075149     1.536170
  H      6.022324     4.563542    -0.048252
  H      5.616610     6.301058     0.249855
  O      3.826862    -5.230500    -0.145085
  C      5.045996    -5.410844    -0.894772
  H      4.870178    -5.245190    -1.978664
  H      5.841607    -4.731298    -0.522668
  H      5.347183    -6.459535    -0.725410
59
(EPHEN)(PY)2ZnT SCF Done: -3245.14710215 A.U.
  Zn    -0.568216    -0.001362     0.062347
  C      3.160712     0.389873     3.115265
  C      1.852767     0.462007     3.672900
  C      3.299308     0.213906     1.721258
  C      0.755788     0.360034     2.829102
  C      2.122418     0.113317     0.906312
  N      0.862722     0.192559     1.470720
  C      4.564149     0.130596     1.051784
  C      4.698033    -0.043642    -0.385599
  C      3.491420    -0.160778    -1.198457
  C      2.222714    -0.075492    -0.508672
  H      4.031301     0.471426     3.786232
  H      1.706444     0.595411     4.753484
  H     -0.271507     0.411786     3.223264
  C      3.459497    -0.355636    -2.594005
  N      1.022802    -0.177776    -1.201266
  C      1.039111    -0.358804    -2.539472
  C      2.221866    -0.455074    -3.274071
  H      4.376525    -0.437325    -3.183527
  H      0.055214    -0.430823    -3.031644
  H      2.188478    -0.605022    -4.361762
  C     -3.699580     2.783967    -0.895270
  C     -2.893916     1.652334    -0.777064
  C     -3.315276     3.969380    -0.210963
  N     -1.755473     1.621460    -0.037801
  C     -1.383630     2.759947     0.616541
  C     -2.120835     3.933165     0.561134
  H     -0.451263     2.698524     1.200199
  H     -1.799868     4.836293     1.099657
  O      5.730243     0.215769     1.707807
  H      5.608260     0.335630     2.672940
  N      5.975325    -0.077366    -0.822926
  H      6.663463     0.017917    -0.064220
  C      6.532636    -0.212027    -2.161222
  H      7.633132    -0.152284    -2.084555
  H      6.267623    -1.191600    -2.611968
  H      6.183198     0.605233    -2.826041
  C     -3.305678    -3.986909    -0.007868
  C     -2.020203    -3.952248    -0.616693
  C     -3.782209    -2.795689     0.604446
  C     -1.287655    -2.775181    -0.589166
  C     -2.973310    -1.660532     0.578903
  N     -1.747521    -1.631054    -0.004647
  H     -1.626464    -4.860066    -1.095742
  H     -0.286277    -2.716472    -1.044482
  H     -4.762254    -2.745274     1.097103
  H     -3.311799    -0.721494     1.046189
  H     -3.162780     0.717213    -1.294825
  H     -4.606383     2.735255    -1.512588
  O     -3.978239     5.120364    -0.228510
  C     -5.196307     5.248208    -0.988476
  H     -5.007744     5.075562    -2.069287
  H     -5.971011     4.545657    -0.614542
  H     -5.536200     6.287508    -0.834737
  O     -3.959244    -5.142001    -0.062178
  C     -5.264777    -5.269369     0.535579
  H     -5.218492    -5.081765     1.629251
  H     -5.988559    -4.577339     0.055184
  H     -5.575860    -6.313030     0.353124
59
(EPHEN)(PY)2Zn SCF Done: -3245.20052470 A.U.
  Zn    -0.607192    -0.002446     0.046167
  C      3.115795     0.222145     3.121294
  C      1.843574     0.303255     3.669175
  C      3.287556     0.069478     1.706392
  C      0.713251     0.239654     2.814094
  C      2.086507     0.031807     0.918594
  N      0.844559     0.111870     1.487353
  C      4.550628    -0.013164     1.060359
  C      4.682673    -0.082079    -0.358690
  C      3.467052    -0.173851    -1.158344
  C      2.182252    -0.097482    -0.510152
  H      3.987587     0.290620     3.791874
  H      1.699615     0.420881     4.752934
  H     -0.311930     0.297269     3.211852
  C      3.433954    -0.382804    -2.568880
  N      1.005804    -0.168162    -1.213606
  C      1.016892    -0.334762    -2.541796
  C      2.224955    -0.460658    -3.257882
  H      4.363272    -0.500749    -3.135475
  H      0.038504    -0.379966    -3.046483
  H      2.205026    -0.620997    -4.345314
  C     -3.630805     2.896370    -0.838077
  C     -2.863385     1.737522    -0.739842
  C     -3.201004     4.061407    -0.144517
  N     -1.719311     1.660124    -0.010040
  C     -1.304083     2.779019     0.654353
  C     -2.001684     3.976173     0.617204
  H     -0.370861     2.682905     1.231553
  H     -1.645459     4.862026     1.162283
  O      5.735297     0.028105     1.730758
  H      5.631861    -0.123454     2.688821
  N      5.958821    -0.079182    -0.837938
  H      6.660429    -0.079121    -0.091866
  C      6.466098     0.095354    -2.189549
  H      7.542549     0.340550    -2.124614
  H      6.377603    -0.826329    -2.806382
  H      5.965101     0.936821    -2.713372
  C     -3.336541    -3.979466    -0.069998
  C     -2.041990    -3.946728    -0.660807
  C     -3.818152    -2.787823     0.539108
  C     -1.306369    -2.772690    -0.620416
  C     -3.006311    -1.655421     0.528918
  N     -1.771141    -1.628051    -0.037813
  H     -1.643971    -4.854244    -1.136974
  H     -0.299630    -2.718031    -1.063921
  H     -4.805128    -2.735833     1.017607
  H     -3.349101    -0.717312     0.994912
  H     -3.168188     0.818692    -1.266712
  H     -4.543936     2.884894    -1.447866
  O     -3.823690     5.232805    -0.144134
  C     -5.043621     5.413699    -0.892546
  H     -4.869101     5.247442    -1.976544
  H     -5.839233     4.734870    -0.519178
  H     -5.343802     6.462683    -0.723256
  O     -3.991720    -5.131011    -0.136956
  C     -5.307417    -5.259406     0.440712
  H     -5.276481    -5.076041     1.535492
  H     -6.022176    -4.564733    -0.048928
  H     -5.615955    -6.302135     0.249271
29
(EPHEN)NiQ SCF Done: -2215.42145872 A.U.
  Ni     2.783108    -1.071470     0.058706
  C      0.521122     3.071794    -0.049584
  C      1.934008     3.163028    -0.025144
  C     -0.127527     1.813726    -0.034561
  C      2.740471     2.004767     0.014681
  C      0.694035     0.632293     0.000737
  C      2.136828     0.736683     0.025361
  C     -1.555075     1.648655    -0.042417
  C     -2.185649     0.335828    -0.009532
  C     -1.334475    -0.856262    -0.034669
  C      0.100787    -0.673393    -0.002557
  H     -0.048561     4.015650    -0.079951
  H      2.407095     4.158261    -0.037588
  H      3.836485     2.114094     0.034351
  C     -1.797949    -2.188406    -0.114983
  C      1.006417    -1.808594    -0.000703
  C      0.495053    -3.107246    -0.055432
  C     -0.902830    -3.288315    -0.125408
  H     -2.865772    -2.417074    -0.187293
  H      1.156441    -3.988107    -0.054571
  H     -1.317826    -4.307331    -0.189965
  O     -2.419327     2.664594    -0.057652
  H     -2.006675     3.553816    -0.069556
  N     -3.531592     0.360203     0.050415
  H     -3.922632     1.313092     0.026555
  C     -4.514337    -0.709213     0.182205
  H     -5.500958    -0.249154     0.371524
  H     -4.587358    -1.307600    -0.751725
  H     -4.266786    -1.374745     1.034800
29
(EPHEN)NiT SCF Done: -2215.46461336 A.U.
  Ni     2.774180    -0.985213     0.000205
  C      0.501578     3.081928     0.000033
  C      1.916493     3.108959     0.000047
  C     -0.192047     1.841722    -0.000098
  C      2.705639     1.929915    -0.000014
  C      0.608366     0.666788    -0.000090
  C      2.036455     0.695946    -0.000037
  C     -1.616066     1.628732    -0.000157
  C     -2.215259     0.287745    -0.000064
  C     -1.343062    -0.894832    -0.000029
  C      0.058344    -0.630306    -0.000066
  H     -0.028694     4.048472     0.000260
  H      2.429118     4.084477     0.000124
  H      3.804214     2.014737     0.000086
  C     -1.696509    -2.269394    -0.000109
  C      1.060171    -1.654800    -0.000133
  C      0.686414    -3.000913    -0.000354
  C     -0.702721    -3.279874    -0.000276
  H     -2.740210    -2.601173    -0.000083
  H      1.410477    -3.831395    -0.000602
  H     -1.025640    -4.333629    -0.000311
  O     -2.512567     2.616419    -0.000102
  H     -2.127177     3.517928    -0.001524
  N     -3.560843     0.274252    -0.000027
  H     -3.986635     1.212532    -0.000414
  C     -4.495928    -0.844417     0.000585
  H     -5.523435    -0.438967     0.001348
  H     -4.367576    -1.470652    -0.907589
  H     -4.366273    -1.470693     0.908529
29
(EPHEN)Ni SCF Done: -2215.46966455 A.U.
  Ni     2.771998    -1.006674     0.000239
  C      0.497716     3.126333    -0.000142
  C      1.885452     3.149599    -0.000101
  C     -0.181940     1.854913    -0.000101
  C      2.667646     1.942822    -0.000017
  C      0.616473     0.668041     0.000023
  C      2.030053     0.697056     0.000063
  C     -1.578346     1.647613    -0.000191
  C     -2.197546     0.268748    -0.000054
  C     -1.332127    -0.909264    -0.000090
  C      0.062299    -0.643579     0.000012
  H     -0.050720     4.082236    -0.000189
  H      2.415361     4.114917    -0.000128
  H      3.766716     2.034882    -0.000013
  C     -1.712251    -2.285537    -0.000294
  C      1.056402    -1.650719     0.000008
  C      0.650243    -3.006658    -0.000151
  C     -0.729694    -3.299738    -0.000322
  H     -2.759995    -2.603647    -0.000501
  H      1.377319    -3.835564    -0.000171
  H     -1.052702    -4.352626    -0.000491
  O     -2.487703     2.610347    -0.000322
  H     -2.116310     3.521054    -0.000528
  N     -3.527148     0.283105     0.000128
  H     -3.940468     1.229876     0.000012
  C     -4.479279    -0.820631     0.000538
  H     -5.501922    -0.403807     0.001218
  H     -4.346644    -1.449326    -0.906204
  H     -4.345508    -1.449615     0.906901
29
(EPHEN)PdT SCF Done: -868.439250280 A.U.
  Pd     2.750067    -0.541717     0.005581
  C     -0.419511     3.205902    -0.006491
  C      0.939579     3.508447    -0.003758
  C     -0.832713     1.842116    -0.004642
  C      1.878511     2.452733     0.000895
  C      0.177269     0.834862    -0.000755
  N      1.501795     1.159568     0.002094
  C     -2.207187     1.425948    -0.005345
  C     -2.595672     0.023263    -0.001097
  C     -1.548072    -1.002247    -0.005083
  C     -0.181414    -0.576026    -0.002085
  H     -1.146413     4.034697    -0.010063
  H      1.293737     4.550060    -0.004995
  H      2.961119     2.658820     0.003753
  C     -1.778169    -2.406105    -0.014735
  N      0.853549    -1.467346    -0.003062
  C      0.611024    -2.790692    -0.009220
  C     -0.701533    -3.295636    -0.016793
  H     -2.789874    -2.821632    -0.022520
  H      1.483690    -3.463665    -0.009233
  H     -0.867238    -4.383219    -0.024419
  O     -3.233574     2.275888    -0.006943
  H     -2.984409     3.224417    -0.007211
  N     -3.926420    -0.188732     0.007403
  H     -4.473309     0.685209     0.004610
  C     -4.721911    -1.411453     0.024929
  H     -5.789042    -1.126763     0.049458
  H     -4.544532    -2.018042    -0.888556
  H     -4.501861    -2.019107     0.928023
29
(EPHEN)Pd SCF Done: -835.102268356 A.U.
  Pd     2.675865    -0.545262    -0.000033
  C     -0.343791     3.243874    -0.000009
  C      1.020424     3.495326     0.000008
  C     -0.807034     1.877684    -0.000026
  C      1.980376     2.428248    -0.000013
  C      0.165086     0.823936    -0.000047
  C      1.553502     1.090922    -0.000050
  C     -2.155577     1.469488     0.000056
  C     -2.565896     0.007751    -0.000007
  C     -1.537977    -1.024166     0.000025
  C     -0.192104    -0.559159    -0.000009
  H     -1.042266     4.096545    -0.000070
  H      1.386295     4.533817     0.000019
  H      3.051937     2.690927    -0.000003
  C     -1.730600    -2.440256     0.000149
  C      0.922357    -1.433004     0.000013
  C      0.703459    -2.830945     0.000076
  C     -0.622848    -3.311311     0.000175
  H     -2.726662    -2.893782     0.000228
  H      1.538474    -3.551267     0.000064
  H     -0.799612    -4.398253     0.000284
  O     -3.195911     2.282897     0.000225
  H     -2.969046     3.240611     0.000410
  N     -3.882575    -0.167160    -0.000089
  H     -4.427063     0.710866    -0.000036
  C     -4.673545    -1.392947    -0.000276
  H     -5.743672    -1.120189    -0.000473
  H     -4.453725    -1.996451    -0.907015
  H     -4.454109    -1.996482     0.906540
28
Mphen SCF Done: -707.598490373 A.U.
  C     -2.231920    -1.947188    -0.234122
  C     -3.338627    -1.108505    -0.421287
  C     -0.992471    -1.377359     0.263231
  C     -3.329365     0.331454    -0.226506
  C     -1.179933    -0.089277     0.760814
  C     -2.207912     0.844032     0.407465
  C      0.401238    -1.707774     0.091791
  C      1.454036    -0.727283     0.111561
  C      1.128423     0.696503     0.269625
  C     -0.163124     0.900901     0.745709
  H     -2.313290    -3.003945    -0.541228
  H     -4.257538    -1.561148    -0.830354
  H     -4.143941     0.943139    -0.645079
  C      1.697499     1.927239    -0.252776
  C     -1.086540     1.945060     0.399386
  C     -0.566565     3.052032    -0.248824
  C      0.871181     3.041033    -0.451213
  H      2.750618     2.000796    -0.562728
  H     -1.173534     3.866016    -0.675886
  H      1.334387     3.948795    -0.872716
  O      0.821854    -2.986532    -0.232043
  H      0.066943    -3.594923    -0.140370
  N      2.733233    -1.182499    -0.121999
  H      2.814980    -2.185750    -0.287449
  C      3.938701    -0.395710    -0.015610
  H      4.804343    -1.068124     0.148535
  H      4.156660     0.211942    -0.926713
  H      3.885185     0.301987     0.848854
29
(EPHEN)ZnT SCF Done: -2486.45308257 A.U.
  Zn     2.732696    -1.058509     0.304835
  C      0.469540     3.094006    -0.183797
  C      1.868297     3.217909    -0.228782
  C     -0.156038     1.822835    -0.081032
  C      2.696424     2.067828    -0.184915
  C      0.676494     0.648465    -0.018912
  C      2.099834     0.822769    -0.001123
  C     -1.582485     1.653006    -0.049640
  C     -2.203515     0.340686     0.014367
  C     -1.355583    -0.847748    -0.089916
  C      0.078961    -0.676734    -0.033256
  H     -0.125521     4.019238    -0.261474
  H      2.328199     4.218026    -0.274461
  H      3.790801     2.185452    -0.224807
  C     -1.842973    -2.153518    -0.343335
  C      0.919111    -1.839717    -0.079657
  C      0.424790    -3.106365    -0.361147
  C     -0.978188    -3.258858    -0.472917
  H     -2.912377    -2.333580    -0.500247
  H      1.078492    -3.989912    -0.428849
  H     -1.403975    -4.263737    -0.626023
  O     -2.449860     2.666145    -0.024838
  H     -2.037872     3.555832    -0.027549
  N     -3.539433     0.347357     0.189422
  H     -3.949390     1.292746     0.177651
  C     -4.476306    -0.731876     0.481704
  H     -5.373268    -0.290412     0.954673
  H     -4.802326    -1.248966    -0.447544
  H     -4.028907    -1.466194     1.180482
29
(EPHEN)Zn SCF Done: -2486.47375054 A.U.
  Zn     2.699467    -1.125296     0.157043
  C      0.526866     3.130153    -0.130879
  C      1.902833     3.244789    -0.031661
  C     -0.099753     1.832231    -0.093132
  C      2.686831     2.067063     0.140327
  C      0.713167     0.636300     0.018044
  C      2.117889     0.780759     0.128631
  C     -1.496584     1.691491    -0.197122
  C     -2.165488     0.358798    -0.027383
  C     -1.361643    -0.839268    -0.136308
  C      0.070028    -0.712762    -0.058829
  H     -0.073662     4.052574    -0.208548
  H      2.383984     4.234696    -0.042209
  H      3.771534     2.182528     0.301597
  C     -1.929435    -2.136535    -0.324391
  C      0.872458    -1.882773    -0.068120
  C      0.275340    -3.150243    -0.241904
  C     -1.119785    -3.278676    -0.372326
  H     -3.004302    -2.258642    -0.501862
  H      0.904868    -4.052584    -0.299240
  H     -1.576837    -4.266680    -0.536503
  O     -2.356832     2.670558    -0.395689
  H     -1.947493     3.562890    -0.476394
  N     -3.458469     0.443112     0.272348
  H     -3.837315     1.403597     0.251678
  C     -4.414762    -0.583202     0.679243
  H     -5.204832    -0.098047     1.282442
  H     -4.893362    -1.050832    -0.209016
  H     -3.910432    -1.365598     1.280685
1
Ni2+Q SCF Done: -1506.99364201 A.U.
  Ni     0.000000     0.000000     0.000000
1
Ni2+T SCF Done: -1507.31128844 A.U.
  Ni     0.000000     0.000000     0.000000
1
Ni2+ SCF Done: -1507.19772127 a.u.
  Ni     0.000000     0.000000     0.000000
1
Pd2+ SCF Done: -126.796408076 a.u.
  Pd     0.000000     0.000000     0.000000
85
(EPHEN)3CoQ SCF Done: -3605.57693773 A.U.
  Co    -0.029915    -0.041488     0.039301
  C      1.565413    -3.864044    -2.597853
  C      0.371783    -3.262135    -2.974644
  C      2.297498    -3.361434    -1.474960
  C     -0.107335    -2.145150    -2.242174
  C      1.729746    -2.228740    -0.798995
  N      0.560577    -1.648408    -1.196055
  C      3.526066    -3.903147    -1.006073
  C      4.233870    -3.362295     0.105621
  C      3.659089    -2.213682     0.796341
  C      2.406510    -1.668459     0.334870
  H      1.933154    -4.725613    -3.179103
  H     -0.202643    -3.637179    -3.834276
  H     -1.048190    -1.638798    -2.509375
  C      4.232875    -1.557370     1.925247
  N      1.794808    -0.605680     0.941981
  C      2.368284    -0.014821     1.993545
  C      3.598162    -0.466934     2.517661
  H      5.183056    -1.897569     2.347231
  H      1.826898     0.839393     2.431130
  H      4.044941     0.037718     3.386515
  C      2.350863     3.652562    -2.134371
  C      2.431856     2.384950    -2.708316
  C      1.592365     3.870871    -0.946225
  C      1.746619     1.308284    -2.105750
  C      0.939900     2.703901    -0.406185
  N      1.021176     1.471814    -0.996296
  C      1.437294     5.152139    -0.267220
  C      0.639517     5.197305     0.912109
  C      0.002958     4.047879     1.456418
  C      0.157560     2.783515     0.793320
  H      2.884306     4.476642    -2.617054
  H      3.019433     2.220207    -3.623093
  H      1.776343     0.290025    -2.525951
  C     -0.796976     4.049003     2.643679
  N     -0.410269     1.635204     1.262839
  C     -1.157763     1.666727     2.370789
  C     -1.373911     2.868557     3.093899
  H     -0.966787     4.975723     3.216244
  H     -1.594775     0.709443     2.695849
  H     -1.991818     2.853472     4.003601
  N      1.986107     6.344585    -0.650301
  H      1.739566     7.111740    -0.019975
  O      0.544641     6.436123     1.478757
  H     -0.019335     6.434308     2.273761
  O      4.133816    -4.977656    -1.589992
  H      3.598407    -5.355112    -2.311807
  N      5.405608    -3.993712     0.418697
  H      5.607466    -4.779895    -0.204073
  C      6.380126    -3.740985     1.463774
  H      7.188497    -4.489272     1.366626
  H      6.850274    -2.737066     1.374931
  H      5.950995    -3.852323     2.483755
  C      2.833411     6.691243    -1.776202
  H      3.051818     7.773816    -1.719956
  H      3.809437     6.158527    -1.755899
  H      2.339033     6.506848    -2.755199
  C     -4.508864     0.544072    -1.867229
  C     -3.471798     1.333380    -2.361281
  C     -4.273101    -0.412114    -0.835490
  C     -2.172151     1.175326    -1.834573
  C     -2.913276    -0.488130    -0.361661
  N     -1.908200     0.287089    -0.872741
  C     -5.281238    -1.290223    -0.252887
  C     -4.875973    -2.195220     0.769740
  C     -3.540714    -2.262261     1.254562
  C     -2.545252    -1.398729     0.683899
  H     -5.509174     0.676447    -2.289722
  H     -3.657965     2.071188    -3.155112
  H     -1.320545     1.773559    -2.196603
  C     -3.099897    -3.138759     2.297042
  N     -1.247253    -1.399178     1.103523
  C     -0.860735    -2.236739     2.071086
  C     -1.770222    -3.127674     2.697861
  H     -3.801001    -3.826069     2.798483
  H      0.200808    -2.195654     2.361451
  H     -1.415993    -3.795272     3.496874
  O     -5.881671    -2.980928     1.255988
  H     -5.555877    -3.640015     1.896040
  N     -6.604852    -1.342607    -0.592043
  H     -7.121809    -2.040998    -0.051968
  C     -7.373489    -0.595587    -1.570195
  H     -7.015675    -0.759254    -2.610461
  H     -8.420261    -0.949392    -1.526049
  H     -7.387485     0.496042    -1.358265
85
(EPHEN)3Co SCF Done: -3605.59959717 A.U.
  Co     0.027650    -0.047415     0.033125
  C      3.076443    -3.006982    -2.468766
  C      1.763119    -2.948759    -2.919323
  C      3.495054    -2.174958    -1.381775
  C      0.850560    -2.052715    -2.301236
  C      2.487871    -1.327783    -0.810320
  N      1.212828    -1.267107    -1.284176
  C      4.820353    -2.119526    -0.864047
  C      5.190548    -1.245052     0.195632
  C      4.147407    -0.460304     0.843011
  C      2.809277    -0.500024     0.312556
  H      3.778336    -3.701088    -2.959595
  H      1.425997    -3.580531    -3.754316
  H     -0.192736    -1.965220    -2.645977
  C      4.327627     0.328893     2.016292
  N      1.769783     0.195226     0.881498
  C      1.987604     0.960329     1.958850
  C      3.260471     1.040012     2.561480
  H      5.299891     0.373448     2.518065
  H      1.114834     1.494371     2.361630
  H      3.394671     1.650070     3.466335
  C      0.446332     4.144271    -2.160909
  C      1.106580     3.033144    -2.681733
  C     -0.300438     4.041005    -0.951181
  C      1.015930     1.791990    -2.017723
  C     -0.355134     2.730331    -0.357038
  N      0.287795     1.645489    -0.902964
  C     -1.029060     5.135354    -0.322887
  C     -1.867053     4.840401     0.788688
  C     -1.936690     3.542732     1.370624
  C     -1.142538     2.485944     0.813035
  H      0.497659     5.090785    -2.709038
  H      1.684653     3.108098    -3.614020
  H      1.509962     0.886956    -2.399702
  C     -2.732908     3.199201     2.509555
  N     -1.095377     1.233228     1.344653
  C     -1.845083     0.941736     2.410464
  C     -2.689755     1.907451     3.020203
  H     -3.387348     3.942575     2.993754
  H     -1.769068    -0.085891     2.801831
  H     -3.293702     1.627991     3.896077
  N     -1.009441     6.441164    -0.733882
  H     -1.648028     7.033314    -0.197023
  O     -2.566211     5.909232     1.268168
  H     -3.070167     5.686516     2.072586
  O      5.845883    -2.868471    -1.362482
  H      5.568810    -3.407322    -2.126348
  N      6.514384    -1.246196     0.544651
  H      7.062861    -1.924507     0.010124
  C      7.278380    -0.264612     1.297204
  H      8.345592    -0.370909     1.025082
  H      6.973836     0.774771     1.050060
  H      7.208202    -0.409436     2.398414
  C     -0.042749     7.140631    -1.564380
  H     -0.110827     8.222345    -1.341874
  H      0.998636     6.820961    -1.346360
  H     -0.237040     7.020443    -2.653580
  C     -4.052600    -1.371988    -2.012934
  C     -3.399964    -0.247817    -2.516853
  C     -3.509038    -2.079414    -0.900824
  C     -2.195811     0.195321    -1.929318
  C     -2.264660    -1.570604    -0.394804
  N     -1.636487    -0.454772    -0.898878
  C     -4.080903    -3.267801    -0.277629
  C     -3.344759    -3.910415     0.760561
  C     -2.110390    -3.404239     1.256478
  C     -1.571774    -2.218946     0.661091
  H     -4.977322    -1.702213    -2.496164
  H     -3.814187     0.301940    -3.374296
  H     -1.668620     1.083992    -2.303626
  C     -1.358033    -3.970859     2.333250
  N     -0.391162    -1.644653     1.056507
  C      0.300678    -2.209273     2.058656
  C     -0.164701    -3.373701     2.721351
  H     -1.710424    -4.866287     2.869977
  H      1.243866    -1.727039     2.349040
  H      0.431027    -3.791141     3.546173
  O     -3.944602    -5.026424     1.270389
  H     -3.341706    -5.537024     1.841901
  N     -5.270203    -3.852237    -0.612738
  H     -5.451265    -4.711160    -0.086884
  C     -6.360432    -3.363542    -1.438141
  H     -6.140647    -3.426296    -2.527184
  H     -7.247598    -3.996488    -1.249263
  H     -6.638666    -2.318098    -1.184469
85
(EPHEN)3Cu SCF Done: -3863.25837925 A.U.
  Cu    -0.082182    -0.109197     0.023777
  C      1.999830    -3.589443    -2.623228
  C      0.729680    -3.134290    -2.951903
  C      2.664110    -3.086375    -1.459517
  C      0.115293    -2.150549    -2.136967
  C      1.971824    -2.079587    -0.700377
  N      0.734412    -1.643112    -1.065650
  C      3.948036    -3.525747    -1.032945
  C      4.614382    -2.972132     0.092466
  C      3.954518    -1.892893     0.819274
  C      2.618616    -1.494522     0.451716
  H      2.496419    -4.324127    -3.276857
  H      0.203668    -3.511411    -3.841103
  H     -0.886045    -1.748839    -2.356300
  C      4.541003    -1.157347     1.891992
  N      1.918099    -0.550294     1.138010
  C      2.486659     0.088095     2.158162
  C      3.819093    -0.168705     2.556587
  H      5.574471    -1.347745     2.199255
  H      1.864413     0.839902     2.674608
  H      4.273285     0.400764     3.380766
  C      2.032227     3.619363    -2.239553
  C      2.107149     2.366230    -2.843549
  C      1.376268     3.785283    -0.983995
  C      1.524066     1.251209    -2.200965
  C      0.772374     2.598279    -0.437627
  N      0.870220     1.377263    -1.045496
  C      1.235824     5.049201    -0.270790
  C      0.421795     5.077655     0.896488
  C     -0.176728     3.907206     1.442538
  C      0.001219     2.652503     0.769192
  H      2.473726     4.477170    -2.757488
  H      2.611454     2.237706    -3.812193
  H      1.575197     0.239076    -2.631812
  C     -0.925962     3.873238     2.661914
  N     -0.538866     1.490974     1.235406
  C     -1.253697     1.487589     2.362737
  C     -1.460145     2.674141     3.114915
  H     -1.073896     4.786175     3.261093
  H     -1.670204     0.520003     2.681662
  H     -2.036605     2.629713     4.050480
  N      1.796796     6.239454    -0.641365
  H      1.500409     7.017106    -0.045553
  O      0.317971     6.305091     1.487325
  H     -0.433650     6.348879     2.107471
  O      4.649107    -4.496396    -1.699731
  H      4.053391    -5.120257    -2.156449
  N      5.839591    -3.503436     0.386237
  H      6.117292    -4.228730    -0.280750
  C      6.640764    -3.409338     1.595385
  H      7.374146    -4.237560     1.589288
  H      7.221174    -2.462272     1.657335
  H      6.024993    -3.516341     2.514009
  C      2.893138     6.515535    -1.554524
  H      3.300904     7.515764    -1.315232
  H      3.720420     5.783197    -1.440242
  H      2.575490     6.539865    -2.620903
  C     -4.737098     0.208490    -2.034791
  C     -3.744543     0.970661    -2.646581
  C     -4.436900    -0.609413    -0.905024
  C     -2.426029     0.909546    -2.139045
  C     -3.055418    -0.616602    -0.493159
  N     -2.099276     0.129849    -1.111011
  C     -5.405229    -1.452702    -0.212398
  C     -4.925141    -2.334280     0.793078
  C     -3.571835    -2.332197     1.232526
  C     -2.620359    -1.464522     0.592649
  H     -5.749749     0.236824    -2.450105
  H     -3.976805     1.600588    -3.517835
  H     -1.606389     1.496169    -2.589739
  C     -3.093261    -3.119384     2.328034
  N     -1.320182    -1.419576     0.994970
  C     -0.883876    -2.185741     1.999947
  C     -1.757973    -3.051690     2.703825
  H     -3.782260    -3.765691     2.894426
  H      0.183748    -2.093214     2.253155
  H     -1.374048    -3.648531     3.544033
  O     -5.883653    -3.117537     1.381623
  H     -5.506959    -3.954356     1.713936
  N     -6.747294    -1.503360    -0.465390
  H     -7.220166    -2.224369     0.086719
  C     -7.608764    -0.572688    -1.175060
  H     -7.580122    -0.708442    -2.279245
  H     -8.652088    -0.751928    -0.853401
  H     -7.363680     0.483564    -0.934823
85
(EPHEN)3FeT SCF Done: -3486.51167006 A.U.
  Fe    -0.032598     0.064981     0.040731
  C     -0.659397    -3.973546    -2.434903
  C     -1.453094    -2.863964    -2.768105
  C      0.316449    -3.840951    -1.409611
  C     -1.271458    -1.639489    -2.099407
  C      0.431347    -2.565030    -0.771752
  N     -0.340717    -1.479889    -1.130775
  C      1.197331    -4.876972    -0.969981
  C      2.162928    -4.692283     0.069498
  C      2.212496    -3.408297     0.764564
  C      1.341110    -2.362931     0.291621
  H     -0.815368    -4.924911    -2.968499
  H     -2.215220    -2.935453    -3.557100
  H     -1.871659    -0.754958    -2.354326
  C      3.014074    -3.090920     1.887321
  N      1.279560    -1.109648     0.878865
  C      2.075533    -0.845831     1.933402
  C      2.946020    -1.808811     2.464896
  H      3.684101    -3.828963     2.337987
  H      1.996010     0.158898     2.372030
  H      3.564799    -1.555549     3.337108
  C      3.524531     2.156718    -2.300893
  C      2.911892     1.043595    -2.883542
  C      3.087690     2.636902    -1.033626
  C      1.849605     0.391922    -2.224481
  C      1.987837     1.919744    -0.449976
  N      1.390858     0.827935    -1.040661
  C      3.622009     3.785974    -0.310563
  C      2.974080     4.196064     0.892956
  C      1.867426     3.495052     1.453180
  C      1.393434     2.331099     0.769673
  H      4.332551     2.653851    -2.846617
  H      3.249166     0.669577    -3.860882
  H      1.346082    -0.485883    -2.654233
  C      1.181737     3.844570     2.658047
  N      0.345702     1.566176     1.218761
  C     -0.293093     1.928916     2.344321
  C      0.109281     3.065534     3.087648
  H      1.479313     4.721239     3.255781
  H     -1.130858     1.292548     2.662432
  H     -0.434123     3.319734     4.009301
  N      4.696138     4.540132    -0.693096
  H      4.871100     5.330960    -0.067789
  O      3.519136     5.302627     1.475715
  H      3.038311     5.566547     2.281838
  O      1.201568    -6.115447    -1.529985
  H      0.560489    -6.184751    -2.262979
  N      2.962750    -5.769563     0.320638
  H      2.738371    -6.579505    -0.265155
  C      4.117587    -5.906731     1.189011
  H      4.609772    -6.870294     0.961381
  H      4.859866    -5.098168     1.018188
  H      3.839776    -5.920762     2.266045
  C      5.694753     4.299008    -1.718864
  H      6.539906     4.991951    -1.549145
  H      6.097520     3.264423    -1.671915
  H      5.313727     4.492906    -2.746244
  C     -3.732649     2.446323    -1.786566
  C     -2.441895     2.751986    -2.253574
  C     -3.911014     1.473540    -0.771620
  C     -1.327621     2.082582    -1.725665
  C     -2.712246     0.837895    -0.290337
  N     -1.452403     1.132332    -0.779820
  C     -5.182770     1.045399    -0.193043
  C     -5.179956    -0.012751     0.768554
  C     -3.983412    -0.634523     1.239355
  C     -2.741483    -0.172027     0.699420
  H     -4.583607     2.969743    -2.231769
  H     -2.297043     3.506117    -3.039926
  H     -0.308927     2.296199    -2.079424
  C     -3.923057    -1.667453     2.215839
  N     -1.519136    -0.663182     1.105336
  C     -1.494098    -1.648631     2.028421
  C     -2.671991    -2.169183     2.600071
  H     -4.833033    -2.083043     2.677842
  H     -0.504026    -2.019892     2.326759
  H     -2.593447    -2.963259     3.356282
  O     -6.412463    -0.360560     1.226981
  H     -6.365247    -1.068138     1.897512
  N     -6.412081     1.561968    -0.487555
  H     -7.171044     1.100069     0.022072
  C     -6.792682     2.685008    -1.324113
  H     -6.619846     2.486322    -2.404700
  H     -7.875278     2.864706    -1.189787
  H     -6.258609     3.616394    -1.037667
85
(EPHEN)3Fe SCF Done: -3486.56708323 A.U.
  Fe    -0.062907    -0.068574     0.038530
  C      1.339259    -3.807726    -2.559126
  C      0.157616    -3.167363    -2.914882
  C      2.082924    -3.334627    -1.432344
  C     -0.300599    -2.047347    -2.176032
  C      1.546382    -2.195164    -0.752080
  N      0.385948    -1.566726    -1.125407
  C      3.305372    -3.889674    -0.959820
  C      4.030785    -3.338496     0.137427
  C      3.456185    -2.202812     0.850025
  C      2.221111    -1.647865     0.370864
  H      1.686758    -4.665088    -3.157639
  H     -0.432234    -3.514739    -3.775643
  H     -1.228803    -1.525321    -2.445531
  C      3.987156    -1.591293     2.023390
  N      1.578055    -0.586334     0.966509
  C      2.128412    -0.022599     2.053209
  C      3.329091    -0.510754     2.610260
  H      4.905544    -1.961909     2.488844
  H      1.589960     0.824858     2.499938
  H      3.734432    -0.034134     3.514456
  C      2.431145     3.327984    -2.178237
  C      2.414319     2.049920    -2.736167
  C      1.727445     3.590913    -0.966374
  C      1.691810     1.011646    -2.111517
  C      1.008281     2.475299    -0.416998
  N      0.992253     1.221435    -0.985198
  C      1.653576     4.873702    -0.275902
  C      0.820752     4.977471     0.877319
  C      0.114267     3.867919     1.420682
  C      0.220666     2.603924     0.757328
  H      2.983706     4.118466    -2.695064
  H      2.956847     1.840780    -3.669422
  H      1.660482    -0.002248    -2.534450
  C     -0.690247     3.896939     2.603255
  N     -0.400149     1.462855     1.197296
  C     -1.162886     1.526115     2.302013
  C     -1.322376     2.733750     3.027743
  H     -0.813597     4.820405     3.191595
  H     -1.648215     0.595435     2.626148
  H     -1.946408     2.732065     3.933327
  N      2.301646     6.019451    -0.644086
  H      2.067512     6.816621    -0.046934
  O      0.791861     6.220788     1.440949
  H      0.114211     6.291013     2.138432
  O      3.904129    -4.967537    -1.546582
  H      3.317397    -5.407316    -2.189250
  N      5.212460    -3.956141     0.438144
  H      5.397981    -4.767970    -0.156377
  C      6.288013    -3.552033     1.326034
  H      7.172708    -4.177583     1.103992
  H      6.582939    -2.492370     1.168293
  H      6.042061    -3.703946     2.400562
  C      3.356078     6.235873    -1.618480
  H      3.775398     7.246085    -1.454612
  H      4.188192     5.508627    -1.501871
  H      2.988262     6.201248    -2.668037
  C     -4.304181     0.698309    -1.982068
  C     -3.201290     1.394436    -2.476126
  C     -4.151743    -0.204069    -0.888821
  C     -1.925703     1.201652    -1.905324
  C     -2.812635    -0.345232    -0.388644
  N     -1.731276     0.340442    -0.894420
  C     -5.210154    -0.998656    -0.275346
  C     -4.856654    -1.925421     0.749454
  C     -3.529258    -2.056965     1.245737
  C     -2.502812    -1.247611     0.662579
  H     -5.277700     0.853019    -2.457093
  H     -3.313365     2.093829    -3.317147
  H     -1.041781     1.736859    -2.279399
  C     -3.124560    -2.924642     2.308649
  N     -1.193288    -1.275488     1.069016
  C     -0.840741    -2.114788     2.057474
  C     -1.790367    -2.949882     2.698684
  H     -3.849589    -3.568241     2.832289
  H      0.216344    -2.116939     2.355982
  H     -1.455418    -3.609797     3.512203
  O     -5.906295    -2.644256     1.245588
  H     -5.611467    -3.364636     1.832789
  N     -6.535529    -0.958625    -0.607063
  H     -7.095215    -1.638099    -0.085545
  C     -7.272447    -0.023663    -1.438238
  H     -7.089169    -0.174563    -2.525317
  H     -8.352810    -0.185669    -1.265628
  H     -7.049712     1.033104    -1.176451
85
(EPHEN)3NiT SCF Done: -3731.14186199 A.U.
  Ni    -0.061699    -0.066245     0.034918
  C      1.456339    -3.901785    -2.560306
  C      0.284763    -3.271391    -2.958956
  C      2.172807    -3.421537    -1.417900
  C     -0.184444    -2.145459    -2.233069
  C      1.622163    -2.271687    -0.757842
  N      0.475134    -1.665159    -1.175023
  C      3.386208    -3.985808    -0.932700
  C      4.107260    -3.429179     0.160438
  C      3.520535    -2.299330     0.870039
  C      2.291764    -1.724212     0.387473
  H      1.825645    -4.761693    -3.142476
  H     -0.278265    -3.627500    -3.834070
  H     -1.107216    -1.617640    -2.519287
  C      4.041416    -1.722197     2.065958
  N      1.679124    -0.667794     1.001717
  C      2.216168    -0.130597     2.099033
  C      3.400003    -0.644701     2.673157
  H      4.943948    -2.126759     2.535614
  H      1.677434     0.721806     2.542275
  H      3.800765    -0.199541     3.595372
  C      2.414575     3.472971    -2.213642
  C      2.403871     2.208992    -2.799699
  C      1.740463     3.708271    -0.978748
  C      1.706781     1.157188    -2.164670
  C      1.031828     2.579374    -0.433717
  N      1.033287     1.348453    -1.028365
  C      1.684408     4.989104    -0.285471
  C      0.846929     5.098999     0.859661
  C      0.147121     3.987114     1.407548
  C      0.246334     2.709593     0.760346
  H      2.937524     4.284945    -2.729424
  H      2.923494     2.026810    -3.751576
  H      1.674596     0.141237    -2.589100
  C     -0.641155     4.034594     2.601474
  N     -0.377908     1.595460     1.236147
  C     -1.121882     1.670894     2.343415
  C     -1.273861     2.886552     3.060448
  H     -0.746196     4.969164     3.176245
  H     -1.603810     0.738886     2.676905
  H     -1.882442     2.905242     3.976379
  N      2.347737     6.126637    -0.655650
  H      2.105633     6.931687    -0.072279
  O      0.818649     6.342854     1.423633
  H      0.099714     6.431398     2.076394
  O      3.984557    -5.067527    -1.514124
  H      3.381445    -5.536364    -2.120142
  N      5.292038    -4.038242     0.470647
  H      5.476172    -4.860758    -0.109550
  C      6.400408    -3.572372     1.286791
  H      7.302924    -4.148213     1.007702
  H      6.623205    -2.498731     1.108845
  H      6.236342    -3.732177     2.375904
  C      3.483201     6.302245    -1.545321
  H      3.960874     7.272276    -1.311054
  H      4.249358     5.511067    -1.400189
  H      3.193833     6.333063    -2.619525
  C     -4.418565     0.603158    -2.034374
  C     -3.331827     1.298515    -2.560203
  C     -4.256333    -0.255479    -0.907010
  C     -2.057284     1.137688    -1.972873
  C     -2.911301    -0.376208    -0.406949
  N     -1.859350     0.314146    -0.941532
  C     -5.322185    -1.030386    -0.284422
  C     -4.972659    -1.956264     0.737832
  C     -3.646720    -2.078368     1.241080
  C     -2.604067    -1.273545     0.670078
  H     -5.395740     0.717330    -2.514927
  H     -3.455990     1.961100    -3.429003
  H     -1.171523     1.671068    -2.352431
  C     -3.266779    -2.937384     2.321183
  N     -1.315666    -1.320247     1.112066
  C     -0.984323    -2.143975     2.110353
  C     -1.945250    -2.972461     2.746773
  H     -4.010940    -3.567501     2.834977
  H      0.071814    -2.141662     2.420898
  H     -1.636139    -3.626212     3.575440
  O     -6.023211    -2.672510     1.237084
  H     -5.726262    -3.419436     1.789096
  N     -6.647765    -0.975513    -0.617571
  H     -7.211040    -1.660657    -0.107340
  C     -7.387143     0.033341    -1.357376
  H     -7.300330    -0.084957    -2.460592
  H     -8.459560    -0.067309    -1.104710
  H     -7.075457     1.062553    -1.078860
85
(EPHEN)3Ni SCF Done: -3731.11261962 A.U.
  Ni    -0.088463    -0.124401     0.018570
  C      1.949635    -3.535056    -2.500105
  C      0.659792    -3.107022    -2.782330
  C      2.647987    -3.003688    -1.370726
  C      0.063336    -2.117887    -1.966299
  C      1.974086    -2.003920    -0.582943
  N      0.714801    -1.582851    -0.921081
  C      3.961366    -3.414912    -1.011821
  C      4.688847    -2.819216     0.050250
  C      4.047647    -1.742510     0.796978
  C      2.671149    -1.403305     0.532526
  H      2.441462    -4.263063    -3.163627
  H      0.104656    -3.500583    -3.646154
  H     -0.939602    -1.713688    -2.167079
  C      4.694470    -0.955254     1.795706
  N      1.981129    -0.506072     1.286985
  C      2.606777     0.173152     2.244555
  C      3.987816     0.011325     2.506937
  H      5.761007    -1.088613     2.005192
  H      1.990936     0.878101     2.831199
  H      4.486866     0.623789     3.272519
  C      2.230631     3.403018    -2.104571
  C      2.349401     2.123615    -2.644398
  C      1.440751     3.619958    -0.937634
  C      1.692619     1.032476    -2.035770
  C      0.784743     2.455313    -0.413740
  N      0.927091     1.195721    -0.948364
  C      1.219096     4.900125    -0.274322
  C      0.306081     4.948554     0.820288
  C     -0.347984     3.791446     1.329180
  C     -0.098630     2.534410     0.692376
  H      2.741757     4.232249    -2.603556
  H      2.953238     1.950256    -3.546713
  H      1.781754     0.014660    -2.439349
  C     -1.229792     3.765761     2.455521
  N     -0.677965     1.357504     1.090451
  C     -1.510752     1.366737     2.142009
  C     -1.800009     2.561895     2.849561
  H     -1.457798     4.680418     3.026030
  H     -1.959639     0.409443     2.437945
  H     -2.479360     2.516385     3.713122
  N      1.797395     6.089062    -0.619496
  H      1.455596     6.873750    -0.058562
  O      0.145483     6.189771     1.366068
  H     -0.610447     6.225434     1.981004
  O      4.635897    -4.383236    -1.714119
  H      4.034490    -5.096501    -2.003313
  N      5.944964    -3.308276     0.272570
  H      6.199702    -4.036684    -0.400820
  C      6.810760    -3.179832     1.433954
  H      7.544202    -4.007880     1.412349
  H      7.391431    -2.230963     1.438272
  H      6.243905    -3.260211     2.385754
  C      2.908708     6.372269    -1.510240
  H      3.247968     7.407912    -1.321460
  H      3.773713     5.700390    -1.322982
  H      2.627904     6.311548    -2.585293
  C     -4.891096     0.452694    -1.793308
  C     -3.941214     1.229857    -2.451553
  C     -4.493416    -0.526892    -0.835381
  C     -2.571415     1.006118    -2.176827
  C     -3.080379    -0.582133    -0.552615
  N     -2.163939     0.137015    -1.255497
  C     -5.409772    -1.428178    -0.145015
  C     -4.882555    -2.251423     0.883073
  C     -3.511947    -2.227066     1.261850
  C     -2.585022    -1.405943     0.526973
  H     -5.950953     0.619175    -2.012382
  H     -4.246899     1.990226    -3.185471
  H     -1.781490     1.551951    -2.722972
  C     -2.995655    -2.981955     2.361526
  N     -1.263546    -1.355395     0.884957
  C     -0.792077    -2.095991     1.900693
  C     -1.642223    -2.928772     2.664862
  H     -3.672740    -3.584129     2.986915
  H      0.279919    -1.985753     2.120706
  H     -1.224093    -3.498806     3.507166
  O     -5.801394    -3.037232     1.534291
  H     -5.416849    -3.898986     1.786341
  N     -6.748226    -1.549918    -0.389801
  H     -7.196854    -2.217221     0.244507
  C     -7.537515    -1.125854    -1.535025
  H     -7.009115    -1.308253    -2.494894
  H     -8.470858    -1.719662    -1.550933
  H     -7.834142    -0.054917    -1.483543
85
(EPHEN)3PdT SCF Done: -2350.68478330 A.U.
  Pd    -0.054752    -0.060580     0.030837
  C      1.901751    -3.793053    -2.703233
  C      0.679641    -3.262697    -3.093075
  C      2.559251    -3.299955    -1.531444
  C      0.101659    -2.218462    -2.325116
  C      1.901006    -2.234999    -0.822805
  N      0.706266    -1.728319    -1.240291
  C      3.794390    -3.810170    -1.041283
  C      4.429728    -3.290711     0.118317
  C      3.813849    -2.154414     0.790248
  C      2.532121    -1.667867     0.341698
  H      2.357903    -4.587291    -3.316607
  H      0.162145    -3.631347    -3.990810
  H     -0.865249    -1.765908    -2.598465
  C      4.407243    -1.437748     1.871157
  N      1.888122    -0.641806     0.975843
  C      2.455448    -0.017596     2.009213
  C      3.738828    -0.377035     2.476880
  H      5.408562    -1.699226     2.229017
  H      1.876907     0.800589     2.469181
  H      4.197553     0.178076     3.307959
  C      2.412995     3.790841    -2.035952
  C      2.525083     2.536290    -2.629509
  C      1.567380     3.991991    -0.905165
  C      1.784205     1.457139    -2.098836
  C      0.906644     2.814747    -0.396955
  N      1.013969     1.601914    -1.019353
  C      1.372373     5.272914    -0.239697
  C      0.624340     5.295407     0.967893
  C      0.015110     4.130153     1.513174
  C      0.131838     2.877105     0.816105
  H      3.003571     4.618214    -2.443117
  H      3.179822     2.380031    -3.499094
  H      1.822901     0.449629    -2.545186
  C     -0.736863     4.118668     2.730943
  N     -0.449793     1.738134     1.288232
  C     -1.161762     1.755536     2.417550
  C     -1.326782     2.943694     3.176140
  H     -0.849747     5.033227     3.335979
  H     -1.608432     0.799169     2.734271
  H     -1.907652     2.919404     4.109752
  N      1.871445     6.475181    -0.663466
  H      1.666985     7.236502    -0.011232
  O      0.532884     6.524810     1.555247
  H     -0.116157     6.535657     2.282768
  O      4.462557    -4.838923    -1.641867
  H      3.914140    -5.290701    -2.309667
  N      5.596247    -3.901522     0.492541
  H      5.876987    -4.640965    -0.156544
  C      6.291328    -3.883765     1.769632
  H      6.928287    -4.786434     1.830967
  H      6.962837    -3.004297     1.887156
  H      5.585375    -3.915457     2.626840
  C      2.341551     6.878879    -1.978946
  H      2.263280     7.980108    -2.053044
  H      3.407784     6.616497    -2.159411
  H      1.721094     6.445466    -2.792152
  C     -4.619463     0.242412    -2.033901
  C     -3.596713     1.020418    -2.570528
  C     -4.385700    -0.592399    -0.901599
  C     -2.313010     0.966780    -1.983608
  C     -3.031238    -0.616577    -0.406680
  N     -2.049320     0.161663    -0.953322
  C     -5.396733    -1.438297    -0.281650
  C     -4.981653    -2.352462     0.723440
  C     -3.649579    -2.384375     1.225005
  C     -2.660325    -1.501725     0.667659
  H     -5.604925     0.270395    -2.510785
  H     -3.776567     1.663848    -3.444005
  H     -1.473452     1.573538    -2.361464
  C     -3.224385    -3.226073     2.301627
  N     -1.377408    -1.480993     1.127827
  C     -0.997661    -2.291596     2.118501
  C     -1.908186    -3.184508     2.741107
  H     -3.934445    -3.902730     2.804167
  H      0.056502    -2.225880     2.432836
  H     -1.566706    -3.824002     3.568206
  O     -5.977810    -3.146081     1.218206
  H     -5.623769    -3.902952     1.721041
  N     -6.724694    -1.461896    -0.611343
  H     -7.238857    -2.195554    -0.116800
  C     -7.536666    -0.459716    -1.282734
  H     -7.499904    -0.539803    -2.392240
  H     -8.591503    -0.607571    -0.982626
  H     -7.247808     0.570851    -0.986224
85
(EPHEN)3Pd SCF Done: -2350.69404450 A.U.
  Pd    -0.044287    -0.150948     0.017070
  C     -1.688137    -4.273257    -1.912760
  C     -2.410295    -3.111416    -2.147533
  C     -0.483733    -4.218754    -1.142110
  C     -1.957434    -1.874956    -1.620048
  C     -0.113635    -2.934356    -0.624849
  N     -0.844923    -1.800727    -0.878136
  C      0.336334    -5.340815    -0.838310
  C      1.488467    -5.248070    -0.004670
  C      1.883067    -3.932973     0.486697
  C      1.053517    -2.799423     0.178705
  H     -2.063056    -5.228066    -2.314842
  H     -3.337821    -3.131692    -2.737699
  H     -2.509214    -0.940916    -1.794933
  C      3.066418    -3.648054     1.228184
  N      1.345415    -1.526037     0.615857
  C      2.451674    -1.302469     1.334990
  C      3.345129    -2.348978     1.646398
  H      3.781891    -4.440347     1.469698
  H      2.638915    -0.268902     1.659700
  H      4.256490    -2.125989     2.219310
  C      4.607859     1.857564    -1.999650
  C      4.019999     0.888794    -2.807029
  C      3.916371     2.380629    -0.867390
  C      2.707626     0.460610    -2.496719
  C      2.638032     1.773417    -0.573447
  N      2.055944     0.881336    -1.416461
  C      4.438630     3.448659    -0.024650
  C      3.728431     3.757459     1.159707
  C      2.539371     3.076569     1.543341
  C      1.953154     2.089440     0.667807
  H      5.620439     2.200761    -2.237506
  H      4.553576     0.477446    -3.676677
  H      2.173460    -0.252791    -3.149524
  C      1.888349     3.339334     2.788268
  N      0.806535     1.434396     1.044943
  C      0.188705     1.728747     2.203951
  C      0.708729     2.684141     3.105487
  H      2.336467     4.042448     3.507151
  H     -0.730364     1.159611     2.414957
  H      0.187167     2.868778     4.055686
  N      5.569974     4.176889    -0.266932
  H      5.768781     4.838703     0.488940
  O      4.293475     4.728880     1.950552
  H      3.609884     5.297092     2.355833
  O      0.054407    -6.603196    -1.274697
  H     -0.581814    -6.603198    -2.013913
  N      2.141742    -6.422034     0.242143
  H      1.729653    -7.214959    -0.256967
  C      3.165991    -6.744109     1.220843
  H      3.215856    -7.844646     1.319710
  H      4.179113    -6.397499     0.917916
  H      2.925717    -6.331284     2.223870
  C      6.292405     4.395828    -1.511004
  H      6.840691     5.353661    -1.430233
  H      7.047383     3.605798    -1.719477
  H      5.605921     4.475575    -2.380278
  C     -3.267865     2.802478    -2.077277
  C     -1.940382     2.721392    -2.481809
  C     -3.723015     2.094795    -0.929816
  C     -1.058086     1.897182    -1.758967
  C     -2.769502     1.237108    -0.257413
  N     -1.470383     1.164891    -0.710192
  C     -5.101620     2.166767    -0.473159
  C     -5.532508     1.231479     0.494699
  C     -4.620987     0.347661     1.142292
  C     -3.211345     0.399157     0.839460
  H     -3.969820     3.400592    -2.669928
  H     -1.576866     3.264628    -3.365622
  H      0.002295     1.782417    -2.035499
  C     -5.028230    -0.589376     2.143817
  N     -2.300562    -0.317985     1.544344
  C     -2.707148    -1.154890     2.494977
  C     -4.079320    -1.346901     2.814266
  H     -6.094962    -0.726663     2.386692
  H     -1.920211    -1.702132     3.043209
  H     -4.374049    -2.072354     3.587105
  O     -6.864551     1.272302     0.785292
  H     -7.069684     0.789442     1.608073
  N     -6.038089     3.042764    -0.965924
  H     -6.975143     2.853818    -0.601056
  C     -5.825867     4.399403    -1.457776
  H     -5.773941     4.458796    -2.567811
  H     -6.677970     5.031242    -1.139441
  H     -4.902691     4.846995    -1.033332
85
(EPHEN)3Zn SCF Done: -4002.15075394 A.U.
  Zn    -0.026807    -0.078898     0.036069
  C      2.383282    -3.355500    -2.803383
  C      1.109399    -2.965533    -3.194083
  C      2.957034    -2.834848    -1.599429
  C      0.396017    -2.035047    -2.394454
  C      2.154937    -1.896778    -0.862343
  N      0.914769    -1.520532    -1.276500
  C      4.240572    -3.200926    -1.105413
  C      4.783456    -2.658409     0.090840
  C      4.009533    -1.650033     0.802763
  C      2.685736    -1.310433     0.344223
  H      2.942946    -4.060876    -3.439486
  H      0.655002    -3.358414    -4.115326
  H     -0.614893    -1.693349    -2.668639
  C      4.475068    -0.920792     1.937198
  N      1.893747    -0.413087     0.999581
  C      2.350109     0.222395     2.079974
  C      3.656507     0.009482     2.572894
  H      5.492000    -1.068712     2.315362
  H      1.656432     0.932737     2.558918
  H      4.017299     0.573911     3.444903
  C      1.720496     4.048884    -2.089353
  C      1.992395     2.828366    -2.702400
  C      0.917149     4.112825    -0.911911
  C      1.457382     1.646596    -2.143408
  C      0.475527     2.844008    -0.389285
  N      0.733222     1.663391    -1.023237
  C      0.564686     5.342631    -0.215604
  C     -0.118563     5.239483     1.026586
  C     -0.520694     3.990374     1.578039
  C     -0.240470     2.776092     0.861164
  H      2.152019     4.958864    -2.519358
  H      2.615174     2.779205    -3.607323
  H      1.626746     0.658307    -2.601454
  C     -1.218178     3.849115     2.820420
  N     -0.608238     1.554238     1.332961
  C     -1.266202     1.451419     2.490441
  C     -1.593830     2.590753     3.270836
  H     -1.462581     4.729052     3.438210
  H     -1.537393     0.432867     2.811397
  H     -2.130982     2.467519     4.222561
  N      0.854296     6.611281    -0.640089
  H      0.570639     7.326245     0.034479
  O     -0.369655     6.436027     1.633976
  H     -0.908566     6.333090     2.439723
  O      5.048754    -4.103745    -1.735615
  H      4.583062    -4.576001    -2.450281
  N      6.015084    -3.127804     0.459588
  H      6.399587    -3.793241    -0.215831
  C      6.696385    -3.062360     1.742077
  H      7.462846    -3.859793     1.768626
  H      7.226447    -2.097448     1.903849
  H      6.002293    -3.239752     2.591311
  C      1.210785     7.095678    -1.963604
  H      0.978279     8.176312    -2.012070
  H      2.294930     6.986475    -2.189511
  H      0.623543     6.593002    -2.761530
  C     -4.511128    -0.355491    -2.058086
  C     -3.587565     0.534230    -2.601751
  C     -4.182443    -1.141947    -0.914198
  C     -2.309120     0.640830    -2.010811
  C     -2.838556    -0.988106    -0.416729
  N     -1.952147    -0.109244    -0.967046
  C     -5.081821    -2.099008    -0.283470
  C     -4.560496    -2.934675     0.740965
  C     -3.237907    -2.789392     1.247285
  C     -2.364794    -1.800285     0.677596
  H     -5.490784    -0.452317    -2.538014
  H     -3.841722     1.140505    -3.483248
  H     -1.545228     1.335633    -2.396987
  C     -2.710707    -3.551714     2.338462
  N     -1.098870    -1.600855     1.133829
  C     -0.624503    -2.338917     2.140722
  C     -1.411744    -3.333090     2.777745
  H     -3.328475    -4.306757     2.851442
  H      0.410131    -2.129390     2.456532
  H     -0.993150    -3.910907     3.614680
  O     -5.451578    -3.838914     1.246249
  H     -5.008991    -4.532724     1.769447
  N     -6.393903    -2.297817    -0.617005
  H     -6.814467    -3.079691    -0.108133
  C     -7.319915    -1.427455    -1.323198
  H     -7.252251    -1.524588    -2.429877
  H     -8.350672    -1.709790    -1.036366
  H     -7.177809    -0.361510    -1.045405

