86
adduct-CO.log
Zn        2.057527    9.867672    5.130853
Fe        3.348732   11.708799    5.942897
N        1.378104    8.786063    3.566687
N        1.550439    8.429420    6.561076
C        0.334681    6.836046    2.451798
H       -0.303101    7.513289    1.860886
H       -0.250708    5.948872    2.735243
H        1.150121    6.509862    1.784294
C        1.481889    9.394982    2.265636
C        1.024906    6.119201    7.291041
H        1.929311    6.091300    7.922235
H        0.874023    5.126169    6.842203
H        0.177113    6.324405    7.966347
C        1.156628    7.190760    6.217032
C        3.403059   13.059312    7.587553
H        4.130219   13.029468    8.400927
C        0.880102    7.541352    3.685696
O        4.910712   11.814727    3.497448
C        0.699947   11.037089    0.643847
H       -0.024454   11.801384    0.340179
C        3.604738    7.985573    1.760739
H        3.267318    7.478300    2.681090
C        0.539635   10.394298    1.886613
C        1.814561    9.715056   10.612189
H        1.883407   10.071820   11.645170
C       -1.986137   10.281180    2.150503
H       -2.166666   10.768573    1.176013
H       -2.836084   10.524745    2.812341
H       -1.987794    9.190830    1.983351
C        2.681345    9.733609    0.174775
H        3.515129    9.488061   -0.492287
C        1.635832    8.793184    7.943924
C        2.563755    9.050991    1.400648
C        0.445990    9.104087    8.671366
C        1.763519   10.718882   -0.207982
H        1.876690   11.235256   -1.167040
C        0.565605    9.565100    9.997359
H       -0.342299    9.814002   10.558327
C       -0.653361   10.760586    2.772152
H       -0.526672   10.229810    3.733010
C        0.837784    6.804603    4.894050
H        0.479978    5.777273    4.789626
C        2.912445    8.938931    8.565532
C        2.975230    9.399300    9.894520
H        3.951140    9.509766   10.378770
C        3.555854   13.768371    6.363917
H        4.408894   14.380528    6.071189
C        2.137787   12.360925    7.564546
H        1.742083   11.725392    8.356721
C        1.505025   12.640792    6.308929
H        0.508461   12.327252    6.000895
C        2.389245   13.491786    5.551871
H        2.207360   13.873765    4.547232
C        4.202586    8.655574    7.795624
H        3.952403    7.953786    6.978678
C       -0.949280    8.997208    8.047203
H       -0.849447    8.490219    7.072753
C        4.982207    8.618615    2.063152
H        5.382439    9.137322    1.174321
H        5.709244    7.839788    2.355407
H        4.918903    9.361719    2.872205
C       -1.924277    8.166902    8.912790
H       -1.522264    7.165596    9.143359
H       -2.885396    8.034356    8.386363
H       -2.142404    8.664628    9.873975
C        3.749353    6.912541    0.656128
H        2.782160    6.452915    0.389225
H        4.428705    6.108830    0.989783
H        4.175907    7.339944   -0.268229
C        4.272924   11.691326    4.481841
C        4.730240    9.961149    7.138421
H        3.907189   10.154627    6.344548
H        5.664649    9.799355    6.578525
H        4.875285   10.757368    7.879576
C       -1.541817   10.399062    7.773918
H       -1.662764   10.969745    8.711667
H       -2.534013   10.318450    7.295927
H       -0.887684   10.985303    7.108054
C        5.314237    8.005924    8.645512
H        5.706315    8.692565    9.415816
H        6.164341    7.718726    8.003541
H        4.947698    7.099091    9.155283
C       -0.709803   12.274396    3.072687
H        0.235079   12.625956    3.519101
H       -1.533147   12.501118    3.773087
H       -0.885745   12.865123    2.156580
88
adduct.log
Zn        2.151052    9.904902    5.124976
Fe        3.253709   12.021242    5.299899
N        1.520883    8.786512    3.557860
N        1.645471    8.557442    6.577415
C        0.506675    6.778084    2.511689
H       -0.510314    7.140971    2.277037
H        0.439621    5.700262    2.722592
H        1.112756    6.934221    1.606752
C        1.475178    9.381576    2.245622
C        1.080538    6.266952    7.366142
H        2.060556    5.830903    7.628807
H        0.429867    5.445424    7.030605
H        0.664168    6.702053    8.286778
C        1.258185    7.304211    6.263929
C        4.089656   13.140852    6.895352
H        5.149913   13.135779    7.149831
C        1.063266    7.531557    3.712246
O        2.789362   12.617272    2.494433
C        0.264833   10.603843    0.525116
H       -0.642716   11.109747    0.177692
C        3.939871    8.693018    1.881706
H        3.899492    8.632917    2.984416
C        0.283981   10.029381    1.810017
C        1.831133    9.826902   10.639713
H        1.875629   10.165552   11.680187
O        5.616090   10.390636    4.827482
C       -2.259888    9.767614    2.000175
H       -2.509934   10.477049    1.192024
H       -3.101446    9.777059    2.714682
H       -2.203395    8.760686    1.552355
C        2.552254    9.917729    0.133543
H        3.429434    9.887301   -0.521022
C        1.714209    8.950101    7.959504
C        2.633169    9.342222    1.416532
C        0.587950    9.616389    8.538509
C        1.381926   10.540081   -0.315939
H        1.344731   10.985667   -1.315637
C        0.673994   10.039575    9.878636
H       -0.179417   10.549349   10.336253
C       -0.945322   10.150287    2.714310
H       -0.810690    9.451987    3.558880
C        1.011932    6.847397    4.950262
H        0.677790    5.809307    4.884000
C        2.897382    8.730637    8.723886
C        2.927813    9.180481   10.060242
H        3.832405    9.014902   10.656343
C        3.456578   14.022485    5.967737
H        3.937599   14.814630    5.394631
C        3.096984   12.232415    7.413101
H        3.262869   11.441415    8.143609
C        1.839696   12.555793    6.800368
H        0.884592   12.080074    7.009214
C        2.061639   13.654465    5.904828
H        1.308752   14.124954    5.271908
C        4.134305    8.031299    8.153697
H        3.904871    7.739254    7.113958
C       -0.698343    9.853805    7.737072
H       -0.397612    9.999157    6.680927
C        5.183574    9.526363    1.503102
H        5.369061    9.513902    0.414301
H        6.079891    9.110745    1.993340
H        5.080280   10.577333    1.816604
C       -1.640623    8.625018    7.770923
H       -1.179754    7.736414    7.314549
H       -2.571279    8.841116    7.217161
H       -1.914565    8.376440    8.811679
C        4.092360    7.248643    1.347026
H        3.280363    6.589734    1.694969
H        5.048127    6.811469    1.685889
H        4.087796    7.238293    0.242279
C        2.954633   12.300840    3.609964
C        5.355654    8.978719    8.117616
H        5.144505    9.888122    7.534512
H        6.222268    8.476633    7.654311
H        5.650412    9.285156    9.137258
C       -1.487606   11.102386    8.187295
H       -1.972211   10.946726    9.167455
H       -2.291290   11.319342    7.463361
H       -0.852357   12.000406    8.271761
C        4.493408    6.752633    8.947461
H        4.806771    6.997763    9.977718
H        5.332436    6.223226    8.463561
H        3.643587    6.053892    9.020698
C       -1.043077   11.575874    3.308050
H       -0.130695   11.832796    3.873670
H       -1.910637   11.660871    3.986970
H       -1.161186   12.327322    2.507549
C        4.634870   11.010544    5.015885
88
dihydride.log
Zn        6.195753    2.463255    5.299008
N        5.613496    1.135414    3.911918
Fe        6.670620    4.818083    5.185458
C        6.642827    1.695936    8.134444
N        6.256669    1.186222    6.841683
C        4.962827   -1.102865    3.092408
H        4.012316   -0.766589    2.644286
H        4.830216   -2.127625    3.468474
H        5.704117   -1.120718    2.275399
C        8.018305    1.704424    8.504656
C        9.115806    1.159114    7.587011
H        8.624406    0.726117    6.698166
C        5.952242   -0.115859    6.709632
C       10.050891    2.290338    7.098486
H        9.484953    3.074722    6.569522
H       10.817142    1.889757    6.410834
H       10.575112    2.766635    7.945749
C        7.876888    1.016091    2.023403
H        7.755815    0.489811    2.986046
C        5.422705    1.618095    2.571405
C        6.025585   -1.023088    7.927732
H        7.049114   -1.046378    8.338334
H        5.723552   -2.050168    7.676605
H        5.376509   -0.649392    8.737060
C        3.643208    3.709490    8.492003
H        3.717919    4.252655    9.450589
H        2.581367    3.711490    8.187184
H        4.221724    4.271365    7.740377
C        9.936379    0.036234    8.262415
H       10.489766    0.413035    9.140461
H       10.677403   -0.377720    7.556254
H        9.295210   -0.793528    8.606271
C        2.929335    2.053775    3.101429
H        3.211359    1.442511    3.976095
C        6.527340    1.647694    1.671180
C        4.164532    2.259897    8.628732
H        4.059131    1.773104    7.643313
C        4.154664    2.144112    2.187792
C        4.036763    2.753507    0.923040
H        3.070518    3.172488    0.619984
C        6.058393    2.763283   10.240685
H        5.304267    3.181988   10.916654
C        8.978286    2.082451    2.219328
H        9.126671    2.675371    1.298959
H        9.941719    1.604717    2.470419
H        8.715942    2.773711    3.037074
C        5.401884   -0.162411    4.203314
C        8.370870    2.247420    9.754927
H        9.425934    2.263625   10.050662
C        5.649168    2.233906    9.001810
C        8.314452   -0.026915    0.969357
H        7.543248   -0.800510    0.812950
H        9.242689   -0.530650    1.290645
H        8.515221    0.443353   -0.009302
C        5.560787   -0.723076    5.490211
H        5.348772   -1.792456    5.555988
C        1.741854    1.353297    2.401840
H        1.364891    1.945405    1.549457
H        0.904216    1.221143    3.108583
H        2.022218    0.358419    2.015525
C        6.354679    2.269184    0.418712
H        7.199304    2.309801   -0.278433
C        3.299298    1.469009    9.637101
H        3.336026    1.924098   10.642529
H        3.633569    0.421916    9.734753
H        2.243131    1.458950    9.315119
C        5.126780    2.831712    0.046207
H        5.015720    3.316243   -0.929550
C        2.503501    3.441811    3.631119
H        3.315938    3.906783    4.213402
H        1.619298    3.353312    4.286733
H        2.240117    4.121463    2.800879
C        7.405008    2.771416   10.621768
H        7.701840    3.191690   11.588375
C        6.264346    5.194334    3.136877
H        5.931238    4.463867    2.400585
C        6.252883    6.841158    4.784190
H        5.912152    7.556624    5.532751
C        7.112222    5.067078    6.842448
O        7.428459    5.343174    7.937089
C        7.629710    6.543921    4.456095
H        8.509901    6.995891    4.913573
C        7.628906    5.531239    3.447233
H        8.514136    5.079925    3.000363
C        5.421164    6.007835    3.973553
H        4.332154    5.983476    3.997187
H        7.624939    3.604101    5.093249
H        5.381518    4.081877    5.618964
13
Fe-an-CO.log
Fe       -0.226160    0.405595    0.277451
C        1.283931    0.110906   -0.485688
O        2.340116   -0.099459   -1.031729
C       -1.574560    0.690763   -1.189763
H       -1.323840    0.999813   -2.206580
C       -1.599487   -0.689768   -0.705697
H       -1.370280   -1.573846   -1.304162
C       -2.192175    0.705314    1.031203
H       -2.409007    1.064259    2.043723
C       -2.012374   -0.682553    0.675680
H       -2.215175   -1.546373    1.310161
C       -1.971966    1.560813   -0.110958
H       -2.139763    2.637664   -0.156978
15
Fe-an.log
Fe        3.566970   12.068126    5.199510
C        3.846681   13.159399    7.008862
H        4.800695   13.227694    7.533965
O        3.233659   11.709714    2.328757
O        5.730897   10.116411    5.242829
C        3.386639   14.043610    5.982195
H        3.896728   14.934082    5.614386
C        2.849845   12.130499    7.210774
H        2.929684   11.299651    7.913356
C        1.767177   12.369229    6.309002
H        0.852800   11.781937    6.221863
C        2.106797   13.544001    5.539870
H        1.500968   13.973464    4.740034
C        3.378299   11.848999    3.506546
C        4.842754   10.914823    5.216111
13
Fe-rad-CO.log
Fe        3.391483   11.913283    5.164408
C        3.892980   13.155381    6.857317
H        4.898986   13.265581    7.264108
O        3.764987   12.324028    2.291845
C        3.318304   13.941255    5.813393
H        3.797821   14.766723    5.287644
C        2.925078   12.163128    7.247094
H        3.064144   11.402797    8.017822
C        1.731009   12.365339    6.468149
H        0.816804   11.773558    6.529159
C        1.971483   13.449284    5.571146
H        1.273255   13.844445    4.833548
C        3.635138   12.106730    3.439057
15
Fe-rad.log
Fe        3.389290   11.891084    5.176782
C        3.894434   13.159941    6.841967
H        4.900337   13.265697    7.247451
O        3.797284   12.331560    2.316154
O        5.544076    9.933704    5.440753
C        3.314234   13.947094    5.811673
H        3.792206   14.769233    5.279593
C        2.918572   12.162730    7.244425
H        3.061282   11.407374    8.017191
C        1.727881   12.373917    6.481983
H        0.819977   11.771493    6.533066
C        1.973817   13.444566    5.567241
H        1.269098   13.839467    4.835463
C        3.621965   12.128432    3.453360
C        4.666139   10.695348    5.320960
73
Zn-cat.log
Zn        1.607167    9.473697    5.226669
N        1.524291    8.669659    3.518280
N        1.151659    8.311903    6.640064
C        0.526616    6.739254    2.317391
H        0.334365    7.461017    1.509739
H       -0.385220    6.151908    2.504059
H        1.302826    6.040113    1.961706
C        1.801494    9.396182    2.315144
C        0.698024    5.946405    7.192171
H        1.456002    6.019703    7.989050
H        0.780202    4.963950    6.706565
H       -0.288659    6.005931    7.682252
C        0.878914    7.060635    6.181767
C        0.961034    7.435565    3.592723
C        1.445789   11.416409    1.001124
H        0.965955   12.387195    0.853362
C        3.652935    7.708515    1.624510
H        3.250514    7.151859    2.487789
C        1.173450   10.672938    2.162991
C        1.590732    9.456565   10.698523
H        1.714616    9.749292   11.745631
C       -1.139668   10.545228    3.255003
H       -1.661890   10.764604    2.308291
H       -1.762110   10.925811    4.082286
H       -1.061784    9.450921    3.347710
C        2.989530    9.717471    0.227376
H        3.714711    9.372808   -0.516585
C        1.271356    8.666164    8.029643
C        2.770128    8.935238    1.379305
C        0.123192    8.756372    8.862545
C        2.323825   10.929948    0.023421
H        2.509112   11.513310   -0.883525
C        0.320163    9.145625   10.203457
H       -0.546254    9.217354   10.868547
C        0.241965   11.234493    3.237219
H        0.730728   11.017684    4.253452
C        0.741987    6.726150    4.807628
H        0.393168    5.702937    4.646007
C        2.568192    9.027075    8.502937
C        2.704545    9.410597    9.847829
H        3.691315    9.671482   10.240640
C        3.760783    9.050673    7.542308
H        3.630695    8.220146    6.822904
C       -1.299739    8.553768    8.336616
H       -1.238427    8.089593    7.336820
C        5.082795    8.161952    2.011390
H        5.557919    8.721493    1.187638
H        5.716639    7.287441    2.236752
H        5.074736    8.818108    2.898768
C       -2.151397    7.629118    9.234256
H       -1.663189    6.655397    9.409438
H       -3.131644    7.441012    8.765344
H       -2.344813    8.083150   10.220876
C        3.699239    6.745024    0.417656
H        2.691722    6.433208    0.095665
H        4.273680    5.839501    0.675189
H        4.196067    7.206932   -0.452313
C        3.785067   10.379464    6.744715
H        2.785429   10.661649    6.286034
H        4.535705   10.379124    5.937077
H        3.973919   11.242537    7.406862
C       -1.994044    9.926348    8.156106
H       -2.093102   10.449375    9.122640
H       -3.005753    9.796798    7.735320
H       -1.421812   10.584974    7.479512
C        5.133734    8.849815    8.215445
H        5.400179    9.691986    8.876146
H        5.925890    8.768752    7.452846
H        5.144197    7.926738    8.816784
C        0.094510   12.766366    3.220885
H        1.070125   13.277838    3.198565
H       -0.458736   13.104310    4.112183
H       -0.485480   13.092300    2.340619
73
Zn-rad.log
Zn        1.750483    9.839654    5.207037
N        1.288290    8.723725    3.584099
N        1.414576    8.422568    6.611129
C        0.565285    6.655584    2.448304
H       -0.250693    7.142711    1.887496
H        0.262309    5.626147    2.689043
H        1.432542    6.619018    1.767013
C        1.388855    9.342559    2.290708
C        0.770879    6.165668    7.373992
H        1.689264    6.007399    7.964811
H        0.446095    5.199489    6.961061
H        0.003457    6.523954    8.081379
C        1.007150    7.186603    6.271007
C        0.899919    7.441761    3.707144
C        0.424284   10.723424    0.534615
H       -0.425414   11.277330    0.120069
C        3.861040    8.611807    2.171793
H        3.523069    7.994246    3.022228
C        0.273211   10.054293    1.764409
C        2.083186    9.634284   10.630822
H        2.261254    9.966960   11.658960
C       -2.269304    9.780507    1.642139
H       -2.413043   10.503432    0.820047
H       -3.193473    9.783082    2.245970
H       -2.160274    8.779757    1.190127
C        2.728877   10.004239    0.370349
H        3.680525    9.996198   -0.172692
C        1.624947    8.777391    7.987972
C        2.631999    9.317870    1.596019
C        0.560296    9.360371    8.733052
C        1.637730   10.700603   -0.163281
H        1.734331   11.228225   -1.118129
C        0.816191    9.778978   10.052952
H        0.006609   10.232066   10.635983
C       -1.053201   10.145257    2.521237
H       -1.013290    9.419542    3.352233
C        0.776684    6.755721    4.940905
H        0.448276    5.717773    4.851342
C        2.921267    8.632215    8.559776
C        3.122768    9.067574    9.883672
H        4.116168    8.964619   10.334502
C        4.095168    8.064743    7.759484
H        3.686529    7.632260    6.829563
C       -0.823772    9.582317    8.120200
H       -0.857113    9.031967    7.163734
C        4.868728    9.646793    2.725216
H        5.233726   10.311037    1.921781
H        5.742660    9.143305    3.175220
H        4.401582   10.282992    3.498044
C       -1.964778    9.041196    9.009033
H       -1.823532    7.973332    9.248669
H       -2.935693    9.149851    8.495014
H       -2.036634    9.590176    9.964338
C        4.542402    7.670550    1.154872
H        3.834345    6.928193    0.748375
H        5.371890    7.123201    1.635527
H        4.968427    8.226780    0.301509
C        5.070100    9.194972    7.353498
H        4.553532    9.973842    6.764821
H        5.901491    8.797411    6.744832
H        5.502885    9.682340    8.245166
C       -1.039237   11.079909    7.798512
H       -0.999896   11.690898    8.717782
H       -2.022592   11.242438    7.322750
H       -0.258446   11.456040    7.113723
C        4.840352    6.938753    8.508825
H        5.333564    7.311088    9.423841
H        5.626460    6.505396    7.866204
H        4.156787    6.125296    8.806675
C       -1.225438   11.550771    3.143779
H       -0.386271   11.791672    3.820388
H       -2.163888   11.612133    3.722822
H       -1.256651   12.328607    2.360250
