59
1 Fe(II) singlet
Fe                 0.000000   -0.000017    0.000101
N                -1.913892   -0.002470    0.001479
C                -2.565294    0.830423    0.834942
C                -3.959259    0.851709    0.857771
C                -4.652723   -0.004753    0.002192
C                -3.958276   -0.860037   -0.853768
C                -2.564335   -0.836413   -0.831682
H                -4.493405   -1.525804   -1.518947
H                -5.736530   -0.005648    0.002463
H                -4.495147    1.516654    1.523161
H                -1.622886   -1.863937    1.863679
H                 1.626281    1.862987    1.861695
H                -1.631795    1.859744   -1.860058
H                 1.628405   -1.860808   -1.861936
N                -0.325577    1.403837    1.405066
C                -1.642576   -1.649580   -1.645848
N                 0.328143   -1.404037    1.404300
N                 1.913892    0.002702   -0.001742
C                 0.592935    2.091984    2.092275
C                 1.647462   -1.645197    1.645589
N                 0.321397    1.405061   -1.404604
C                 0.257173    3.046535    3.047783
H                 1.038051    3.577723    3.578142
C                -1.644461    1.645231    1.648517
N                -0.323961   -1.405245   -1.403862
C                 2.566814   -0.829899    0.830828
C                -0.589130   -2.092776    2.092573
C                 1.639575    1.649797   -1.648585
C                -1.088565    3.296837    3.300077
H                -1.385665    4.033511    4.037528
C                 2.562813    0.837066   -0.835663
C                 2.056903   -2.585506    2.585547
H                 3.111424   -2.759936    2.760086
C                 4.652719    0.006463   -0.004539
H                 5.736525    0.007962   -0.005639
C                -1.084846   -3.301297   -3.296681
H                -1.381125   -4.039149   -4.033283
C                -2.049264   -2.591111   -2.585775
H                -3.103274   -2.768073   -2.760856
C                 2.044559    2.591167   -2.589406
H                 3.098250    2.768431   -2.766087
C                -0.599114    2.091321   -2.091032
C                 3.956713    0.861441   -0.859535
H                 4.490627    1.527583   -1.525315
C                 3.960816   -0.850440    0.851864
H                 4.497917   -1.515115    1.516546
C                 0.595312   -2.092107   -2.091345
C                -0.266141    3.047101   -3.046287
H                -1.048571    3.576641   -3.576005
C                -2.052197    2.585223    2.589530
H                -3.106402    2.759828    2.765799
C                 1.078858    3.300740   -3.299182
H                 1.373806    4.038442   -4.036469
C                 0.260612   -3.048106   -3.045775
H                 1.042082   -3.578153   -3.576402
C                -0.251639   -3.047679    3.047117
H                -1.031554   -3.579341    3.578416
C                 1.094557   -3.297703    3.297251
H                 1.392988   -4.034642    4.033899
59
1 Fe(II) quintet
Fe                 0.004730   -0.028062   -0.057996
N                -2.150231   -0.018965   -0.180402
C                -2.778150    1.094297   -0.595850
C                -4.168918    1.123102   -0.710759
C                -4.888071   -0.024200   -0.385251
C                -4.221241   -1.167920    0.047004
C                -2.829104   -1.133480    0.141009
H                -4.778950   -2.058969    0.302414
H                -5.969052   -0.026634   -0.467247
H                -4.685924    2.012843   -1.044382
H                -1.615113    0.838132    2.519682
H                 1.358604    2.731251   -0.808106
H                -0.956395   -0.975519   -2.907450
H                 1.233849   -2.743096    1.003242
N                -0.562813    1.999894   -0.724545
C                -1.984623   -2.269517    0.590829
N                 0.369894    0.651842    2.012267
N                 2.149539    0.027536    0.186428
C                 0.314237    2.977435   -0.969649
C                 1.659860    0.768965    2.398883
N                 0.858600   -0.682662   -1.980735
C                -0.069241    4.242536   -1.406094
H                 0.677477    5.004515   -1.593476
C                -1.881722    2.238612   -0.900512
N                -0.654648   -2.027421    0.607888
C                 2.664166    0.415247    1.365599
C                -0.598745    0.950100    2.882793
C                 2.206797   -0.726252   -2.073314
C                -1.425340    4.494806   -1.589913
H                -1.766537    5.466793   -1.927394
C                 2.937768   -0.323613   -0.844142
C                 1.999583    1.193610    3.682935
H                 3.035773    1.283996    3.982071
C                 4.877678    0.103704    0.496144
H                 5.954402    0.133661    0.618484
C                -1.630846   -4.508355    1.388624
H                -2.016330   -5.474858    1.692511
C                -2.504118   -3.503684    0.977597
H                -3.570672   -3.686902    0.962221
C                 2.840831   -1.124254   -3.248370
H                 3.920721   -1.155896   -3.312986
C                 0.119366   -1.029221   -3.038896
C                 4.326507   -0.295904   -0.719812
H                 4.969705   -0.576764   -1.543098
C                 4.047642    0.464152    1.553421
H                 4.473977    0.774395    2.497976
C                 0.178040   -2.993534    1.005839
C                 0.678658   -1.437499   -4.246324
H                 0.040919   -1.709566   -5.078458
C                -2.344730    3.480169   -1.332801
H                -3.402954    3.661838   -1.468859
C                 2.065666   -1.484409   -4.348863
H                 2.541510   -1.796766   -5.271432
C                -0.263144   -4.252332    1.404313
H                 0.448984   -5.005700    1.718335
C                -0.340758    1.380149    4.181215
H                -1.159294    1.610661    4.852225
C                 0.985300    1.503230    4.585548
H                 1.229858    1.834972    5.588122
59
2 Fe(II) singlet
Fe                 0.000002    0.000034    0.000007
N                 0.371837   -1.395507    1.429848
N                 0.372456    1.395541   -1.429693
N                -0.371911   -1.429726   -1.395599
N                -0.372384    1.429826    1.395441
C                -0.558824   -2.068262    2.118911
C                -0.250049   -3.015166    3.088942
C                 1.093196   -3.277871    3.358169
C                 2.069246   -2.587817    2.651372
C                 1.697100   -1.646522    1.687129
C                -0.557907    2.068366   -2.119089
C                -0.248713    3.015226   -3.089028
C                 1.094650    3.277810   -3.357793
C                 2.070394    2.587681   -2.650649
C                 1.697830    1.646435   -1.686518
C                 2.614389   -0.847669    0.868822
C                 4.014736   -0.852826    0.874192
C                 4.703191   -0.000230    0.000772
C                 4.015114    0.852454   -0.872859
C                 2.614764    0.847491   -0.867903
C                 0.558710   -2.118947   -2.068244
C                 0.249883   -3.088928   -3.015183
C                -1.093378   -3.357931   -3.278041
C                -2.069388   -2.650969   -2.588099
C                -1.697188   -1.686785   -1.646766
C                 0.558019    2.119120    2.068317
C                 0.248879    3.089139    3.015114
C                -1.094469    3.358086    3.277586
C                -2.070253    2.651053    2.587397
C                -1.697742    1.686851    1.646204
C                -2.614433   -0.868334   -0.848010
C                -4.014781   -0.873537   -0.853266
C                -4.703191   -0.000044   -0.000709
C                -4.015069    0.873488    0.852041
H                -1.583390   -1.821740    1.866302
H                -1.045877   -3.529309    3.615564
H                 3.122620   -2.767493    2.835466
H                -1.582581    1.821938   -1.866825
H                -1.044313    3.529424   -3.615942
H                 3.123847    2.767259   -2.834383
H                 4.581243   -1.501756    1.539112
H                 4.581908    1.501298   -1.537618
H                 1.583291   -1.866509   -1.821605
H                 1.045682   -3.615685   -3.529232
H                -3.122772   -2.834887   -2.767896
H                 1.582679    1.866705    1.821987
H                 1.044507    3.615969    3.529353
H                -3.123696    2.834941    2.766878
H                -4.581322   -1.538387   -1.502237
H                -4.581829    1.538293    1.500868
C                 1.910383   -0.000039    0.000357
C                -2.614720    0.868368    0.847173
C                -1.910383    0.000045   -0.000329
H                 1.373762   -4.010387    4.108562
H                 1.375539    4.010291   -4.108099
H                -1.373987   -4.108278   -4.010587
H                -1.375318    4.108453    4.010020
H                 5.788717   -0.000304    0.000934
H                -5.788717   -0.000078   -0.000858
59
2 Fe(II) quintet
Fe                 0.000000    0.000000   -0.000033
C                 0.000000    0.000000   -2.094854
C                 0.000000   -1.207163   -2.807085
C                 0.000000   -1.212971   -4.210402
C                 0.000000    0.000000   -4.901162
C                 0.000000    1.212971   -4.210402
C                 0.000000    1.207163   -2.807085
H                 0.000000    2.139509   -4.778696
H                 0.000000   -2.139509   -4.778696
H                 3.045373    0.000000   -1.246408
H                 0.000000   -3.045667    1.246461
H                -3.045373    0.000000   -1.246408
H                 0.000000    3.045667    1.246461
N                 0.000000   -2.244023   -0.638479
C                 0.000000    2.441478   -1.977941
N                 2.243909    0.000000    0.638540
C                 0.000000    0.000000    2.094953
C                 0.000000   -3.288906    0.187138
C                 2.441489    0.000000    1.977974
N                -2.243909    0.000000    0.638540
C                 0.000000   -4.608588   -0.257326
H                 0.000000   -5.428820    0.451770
C                 0.000000   -2.441478   -1.977941
N                 0.000000    2.244023   -0.638479
C                 1.207175    0.000000    2.807150
C                 3.288719    0.000000   -0.187118
C                -2.441489    0.000000    1.977974
C                 0.000000   -4.830600   -1.633192
H                 0.000000   -5.841595   -2.029116
C                -1.207175    0.000000    2.807150
C                 3.742462    0.000000    2.498406
H                 3.899074    0.000000    3.570422
C                 0.000000    0.000000    4.901211
C                 0.000000    4.830600   -1.633192
H                 0.000000    5.841595   -2.029116
C                 0.000000    3.742401   -2.498452
H                 0.000000    3.898897   -3.570486
C                -3.742462    0.000000    2.498406
H                -3.899074    0.000000    3.570422
C                -3.288719    0.000000   -0.187118
C                -1.212960    0.000000    4.210477
H                -2.139431    0.000000    4.778856
C                 1.212960    0.000000    4.210477
H                 2.139431    0.000000    4.778856
C                 0.000000    3.288906    0.187138
C                -4.608455    0.000000    0.257253
H                -5.428612    0.000000   -0.451936
C                 0.000000   -3.742401   -2.498452
H                 0.000000   -3.898897   -3.570486
C                -4.830598    0.000000    1.633074
H                -5.841614    0.000000    2.028931
C                 0.000000    4.608588   -0.257326
H                 0.000000    5.428820    0.451770
C                 4.608455    0.000000    0.257253
H                 5.428612    0.000000   -0.451936
C                 4.830598    0.000000    1.633074
H                 5.841614    0.000000    2.028931
H                 0.000000    0.000000   -5.987009
H                 0.000000    0.000000    5.987056
63
3 Fe(II) singlet
Fe                 0.000000    0.000000   -0.000002
N                -0.367434    1.277406   -1.542017
N                -0.367431   -1.277409    1.542013
N                 0.367435   -1.542015   -1.277410
N                 0.367430    1.542015    1.277406
C                 0.563169    1.891889   -2.283795
C                 0.251839    2.756292   -3.327171
C                -1.090875    2.995896   -3.616312
C                -2.066823    2.365200   -2.854976
C                -1.689811    1.507726   -1.819971
C                 0.563174   -1.891890    2.283790
C                 0.251846   -2.756295    3.327166
C                -1.090867   -2.995898    3.616309
C                -2.066817   -2.365203    2.854975
C                -1.689807   -1.507730    1.819969
C                -2.605382    0.775688   -0.936318
C                -3.997688    0.785846   -0.948567
C                -4.667775   -0.000002    0.000002
C                -3.997686   -0.785850    0.948571
C                -2.605379   -0.775693    0.936317
C                -0.563167   -2.283793   -1.891892
C                -0.251837   -3.327169   -2.756295
C                 1.090877   -3.616310   -2.995897
C                 2.066825   -2.854975   -2.365201
C                 1.689812   -1.819969   -1.507729
C                -0.563175    2.283791    1.891887
C                -0.251848    3.327168    2.756290
C                 1.090865    3.616312    2.995896
C                 2.066815    2.854978    2.365201
C                 1.689806    1.819971    1.507728
C                 2.605382   -0.936315   -0.775690
C                 3.997689   -0.948566   -0.785845
C                 4.667775    0.000003    0.000003
C                 3.997686    0.948572    0.785850
H                 1.588774    1.669274   -2.015137
H                 1.046717    3.226212   -3.894436
H                -3.120476    2.528052   -3.051492
H                 1.588779   -1.669275    2.015130
H                 1.046726   -3.226214    3.894429
H                -3.120469   -2.528056    3.051493
H                -4.585282    1.366550   -1.649512
H                -4.585278   -1.366552    1.649517
H                -1.588773   -2.015134   -1.669278
H                -1.046715   -3.894434   -3.226215
H                 3.120478   -3.051490   -2.528053
H                -1.588780    2.015131    1.669271
H                -1.046728    3.894432    3.226210
H                 3.120468    3.051495    2.528054
H                 4.585283   -1.649512   -1.366547
H                 4.585277    1.649518    1.366553
C                -1.899735   -0.000002   -0.000002
C                 2.605379    0.936320    0.775691
C                 1.899735    0.000002   -0.000001
N                 6.134521    0.000004    0.000005
O                 6.712555    0.834810    0.691655
O                 6.712558   -0.834801   -0.691644
N                -6.134521   -0.000002    0.000004
O                -6.712556   -0.691651    0.834810
O                -6.712558    0.691648   -0.834801
H                -1.372056    3.664501   -4.423339
H                -1.372047   -3.664503    4.423337
H                 1.372059   -4.423338   -3.664502
H                 1.372044    4.423339    3.664501
63
3 Fe(II) quintet
Fe                 0.000000    0.000000    0.000004
C                 0.000000    0.000000   -2.096607
C                 0.000000    1.209402   -2.806842
C                 0.000000    1.223555   -4.204801
C                 0.000000    0.000000   -4.873376
C                 0.000000   -1.223555   -4.204801
C                 0.000000   -1.209402   -2.806842
H                 0.000000   -2.131945   -4.793392
H                 0.000000    2.131945   -4.793392
H                -3.052815    0.000000   -1.243897
H                 0.000000    3.052822    1.243896
H                 3.052815    0.000000   -1.243897
H                 0.000000   -3.052822    1.243896
N                 0.000000    2.245007   -0.640395
C                 0.000000   -2.445582   -1.978203
N                -2.245002    0.000000    0.640395
C                 0.000000    0.000000    2.096609
C                 0.000000    3.291761    0.183922
C                -2.445581    0.000000    1.978204
N                 2.245002    0.000000    0.640395
C                 0.000000    4.610222   -0.263638
H                 0.000000    5.431046    0.444425
C                 0.000000    2.445582   -1.978203
N                 0.000000   -2.245007   -0.640395
C                -1.209402    0.000000    2.806845
C                -3.291754    0.000000   -0.183924
C                 2.445581    0.000000    1.978204
C                 0.000000    4.832003   -1.639126
H                 0.000000    5.842202   -2.035827
C                 1.209402    0.000000    2.806845
C                -3.742573    0.000000    2.503447
H                -3.896494    0.000000    3.575805
C                 0.000000    0.000000    4.873380
C                 0.000000   -4.832003   -1.639126
H                 0.000000   -5.842202   -2.035827
C                 0.000000   -3.742574   -2.503450
H                 0.000000   -3.896491   -3.575809
C                 3.742573    0.000000    2.503447
H                 3.896494    0.000000    3.575805
C                 3.291754    0.000000   -0.183924
C                 1.223555    0.000000    4.204804
H                 2.131945    0.000000    4.793394
C                -1.223555    0.000000    4.204804
H                -2.131945    0.000000    4.793394
C                 0.000000   -3.291761    0.183922
C                 4.610217    0.000000    0.263633
H                 5.431039    0.000000   -0.444433
C                 0.000000    3.742574   -2.503450
H                 0.000000    3.896491   -3.575809
C                 4.832001    0.000000    1.639119
H                 5.842200    0.000000    2.035820
C                 0.000000   -4.610222   -0.263638
H                 0.000000   -5.431046    0.444425
C                -4.610217    0.000000    0.263633
H                -5.431039    0.000000   -0.444433
C                -4.832001    0.000000    1.639119
H                -5.842200    0.000000    2.035820
N                 0.000000    0.000000    6.349307
O                -1.083189    0.000000    6.923791
O                 1.083189    0.000000    6.923791
N                 0.000000    0.000000   -6.349307
O                 0.000000    1.083189   -6.923791
O                 0.000000   -1.083189   -6.923791
67
4 Fe(II) singlet
Fe                -0.000004    0.000000    0.000000
N                -1.404755   -1.408524   -0.367682
N                 1.404746    1.408522   -0.367688
N                -1.408527    1.404751    0.367683
N                 1.408519   -1.404750    0.367688
C                -2.082217   -2.087731    0.568850
C                -3.039747   -3.048322    0.271512
C                -3.287086   -3.296932   -1.073922
C                -2.608469   -2.616527   -2.068705
C                -1.658655   -1.663587   -1.694794
C                 2.082207    2.087733    0.568842
C                 3.039737    3.048324    0.271499
C                 3.287077    3.296927   -1.073935
C                 2.608461    2.616517   -2.068715
C                 1.658647    1.663579   -1.694800
C                -0.855594   -0.858220   -2.614409
C                -0.861993   -0.864655   -4.015177
C                -0.000002   -0.000012   -4.701874
C                 0.861988    0.864636   -4.015180
C                 0.855587    0.858207   -2.614412
C                -2.087736    2.082210   -0.568850
C                -3.048327    3.039741   -0.271511
C                -3.296933    3.287084    1.073923
C                -2.616525    2.608469    2.068705
C                -1.663587    1.658654    1.694794
C                 2.087728   -2.082214   -0.568843
C                 3.048319   -3.039743   -0.271500
C                 3.296926   -3.287080    1.073934
C                 2.616519   -2.608461    2.068715
C                 1.663580   -1.658648    1.694800
C                -0.858216    0.855595    2.614409
C                -0.864647    0.861999    4.015177
C                -0.000001    0.000010    4.701874
C                 0.864643   -0.861982    4.015180
H                -1.833301   -1.837694    1.592520
H                -3.572279   -3.582223    1.045487
H                -2.812642   -2.821721   -3.110404
H                 1.833292    1.837702    1.592512
H                 3.572269    3.582228    1.045472
H                 2.812635    2.821706   -3.110416
H                -1.517533   -1.522214   -4.581041
H                 1.517528    1.522191   -4.581047
H                -1.837703    1.833292   -1.592519
H                -3.582230    3.572271   -1.045486
H                -2.821716    2.812645    3.110405
H                 1.837693   -1.833301   -1.592513
H                 3.582221   -3.572277   -1.045473
H                 2.821711   -2.812632    3.110415
H                -1.522204    1.517541    4.581041
H                 1.522201   -1.517521    4.581047
C                -0.000004   -0.000004   -1.911594
C                 0.858210   -0.855585    2.614412
C                -0.000004    0.000003    1.911594
H                -0.000002   -0.000014   -5.786596
H                -0.000001    0.000013    5.786596
N                -4.300287   -4.313528   -1.453284
O                -4.488679   -4.502879   -2.645998
O                -4.878126   -4.892950   -0.545934
N                 4.300278    4.313522   -1.453302
O                 4.488709    4.502829   -2.646017
O                 4.878154    4.892910   -0.545954
N                -4.313528    4.300286    1.453285
O                -4.892948    4.878126    0.545935
O                -4.502872    4.488685    2.646000
N                 4.313520   -4.300281    1.453300
O                 4.892986   -4.878080    0.545953
O                 4.502911   -4.488629    2.646016
67
4 Fe(II) quintet
Fe                 0.000000    0.000000    0.000026
C                 0.000000    0.000000   -2.086239
C                 0.000000    1.205613   -2.798406
C                 0.000000    1.213262   -4.201607
C                 0.000000    0.000000   -4.891788
C                 0.000000   -1.213262   -4.201607
C                 0.000000   -1.205613   -2.798406
H                 0.000000   -2.139933   -4.768688
H                 0.000000    2.139933   -4.768688
H                -3.038847    0.000000   -1.262730
H                 0.000000    3.039139    1.262838
H                 3.038847    0.000000   -1.262730
H                 0.000000   -3.039139    1.262838
N                 0.000000    2.238099   -0.625610
C                 0.000000   -2.433853   -1.966703
N                -2.238008    0.000000    0.625737
C                 0.000000    0.000000    2.086336
C                 0.000000    3.280613    0.204165
C                -2.433860    0.000000    1.966823
N                 2.238008    0.000000    0.625737
C                 0.000000    4.602424   -0.231237
H                 0.000000    5.438724    0.453338
C                 0.000000    2.433853   -1.966703
N                 0.000000   -2.238099   -0.625610
C                -1.205622    0.000000    2.798522
C                -3.280435    0.000000   -0.204088
C                 2.433860    0.000000    1.966823
C                 0.000000    4.796923   -1.606418
C                 1.205622    0.000000    2.798522
C                -3.732280    0.000000    2.491318
H                -3.918091    0.000000    3.555576
C                 0.000000    0.000000    4.891905
C                 0.000000   -4.796923   -1.606418
C                 0.000000   -3.732210   -2.491294
H                 0.000000   -3.917885   -3.555582
C                 3.732280    0.000000    2.491318
H                 3.918091    0.000000    3.555576
C                 3.280435    0.000000   -0.204088
C                 1.213240    0.000000    4.201724
H                 2.139872    0.000000    4.768851
C                -1.213240    0.000000    4.201724
H                -2.139872    0.000000    4.768851
C                 0.000000   -3.280613    0.204165
C                 4.602312    0.000000    0.231219
H                 5.438554    0.000000   -0.453430
C                 0.000000    3.732210   -2.491294
H                 0.000000    3.917885   -3.555582
C                 4.796887    0.000000    1.606344
C                 0.000000   -4.602424   -0.231237
H                 0.000000   -5.438724    0.453338
C                -4.602312    0.000000    0.231219
H                -5.438554    0.000000   -0.453430
C                -4.796887    0.000000    1.606344
H                 0.000000    0.000000   -5.976773
H                 0.000000    0.000000    5.976888
N                 6.183997    0.000000    2.144524
O                 6.316697    0.000000    3.359129
O                 7.097810    0.000000    1.334057
N                -6.183997    0.000000    2.144524
O                -6.316697    0.000000    3.359129
O                -7.097810    0.000000    1.334057
N                 0.000000   -6.183907   -2.144674
O                 0.000000   -7.097823   -1.334284
O                 0.000000   -6.316538   -3.359305
N                 0.000000    6.183907   -2.144674
O                 0.000000    6.316538   -3.359305
O                 0.000000    7.097823   -1.334284
77
2a Fe(II) singlet
Fe                 0.000000    0.004416    0.000000
N                 0.407299   -1.404219    1.397779
N                 0.323960    1.414026   -1.419158
N                -0.407299   -1.404229   -1.397769
N                -0.323960    1.414036    1.419148
C                -0.506564   -2.082625    2.105606
C                -0.175179   -3.039928    3.054834
C                 1.178253   -3.308324    3.282329
C                 2.136829   -2.610509    2.553884
C                 1.739066   -1.660943    1.614681
C                -0.630367    2.094310   -2.069398
C                -0.355532    3.052927   -3.035169
C                 0.981895    3.320614   -3.343463
C                 1.982268    2.621056   -2.675199
C                 1.640192    1.670605   -1.715290
C                 2.633342   -0.853970    0.779854
C                 4.027603   -0.863952    0.747795
C                 4.694806    0.002688   -0.139465
C                 3.974283    0.869078   -0.984429
C                 2.582438    0.862378   -0.935702
C                 0.506564   -2.082638   -2.105594
C                 0.175180   -3.039959   -3.054803
C                -1.178253   -3.308371   -3.282282
C                -2.136829   -2.610551   -2.553841
C                -1.739066   -1.660966   -1.614657
C                 0.630367    2.094323    2.069385
C                 0.355532    3.052959    3.035137
C                -0.981896    3.320662    3.343416
C                -1.982269    2.621098    2.675157
C                -1.640192    1.670628    1.715268
C                -2.633341   -0.853984   -0.779839
C                -4.027603   -0.863968   -0.747779
C                -4.694806    0.002688    0.139466
C                -3.974283    0.869093    0.984415
H                -1.537696   -1.833315    1.887695
H                -0.948225   -3.562081    3.602210
H                 3.187804   -2.810771    2.722796
H                -1.646789    1.845956   -1.789935
H                -1.159559    3.577196   -3.533725
H                 3.021679    2.820441   -2.905745
H                 4.614577   -1.517515    1.384110
H                 4.538679    1.516332   -1.648891
H                 1.537695   -1.833315   -1.887695
H                 0.948226   -3.562114   -3.602178
H                -3.187803   -2.810825   -2.722742
H                 1.646790    1.845957    1.789933
H                 1.159558    3.577230    3.533690
H                -3.021680    2.820494    2.905692
H                -4.614576   -1.517542   -1.384082
H                -4.538679    1.516359    1.648865
C                 1.903745    0.004096   -0.056598
C                -2.582438    0.862392    0.935688
C                -1.903745    0.004096    0.056598
C                 6.171081    0.044100   -0.225455
O                 6.810241    0.760596   -0.962988
O                 6.781334   -0.825121    0.624761
H                 7.734379   -0.720045    0.490219
C                 1.646255   -4.315235    4.277213
O                 2.803816   -4.572452    4.499761
O                 0.623756   -4.924502    4.919414
H                 1.010463   -5.557394    5.542715
C                 1.389254    4.329342   -4.363227
O                 2.531027    4.586765   -4.654725
O                 0.329571    4.940423   -4.940630
H                 0.678188    5.575187   -5.584176
C                -1.646254   -4.315304   -4.277144
O                -2.803814   -4.572534   -4.499679
O                -0.623755   -4.924569   -4.919347
H                -1.010462   -5.557474   -5.542635
C                -6.171081    0.044100    0.225456
O                -6.810241    0.760619    0.962967
O                -6.781333   -0.825137   -0.624743
H                -7.734379   -0.720055   -0.490208
C                -1.389255    4.329411    4.363157
O                -2.531029    4.586847    4.654644
O                -0.329572    4.940490    4.940564
H                -0.678189    5.575266    5.584097
77
2a Fe(II) quintet
Fe                 0.000234    0.000009    0.050318
C                -2.087533    0.108992    0.024533
C                -2.853778   -0.741029    0.834016
C                -4.249354   -0.681390    0.816734
C                -4.888989    0.241629   -0.022189
C                -4.139592    1.099483   -0.839325
C                -2.742969    1.024990   -0.808565
H                -4.665553    1.800817   -1.476454
H                -4.874668   -1.323017    1.428605
H                -1.406785   -2.006581   -2.147722
H                 1.112683   -2.287364    2.143232
H                -1.097497    2.126105    2.313778
H                 1.393049    2.169181   -1.996829
N                -0.733483   -1.603918    1.568427
C                -1.856791    1.885209   -1.634793
N                 0.517470   -1.556008   -1.602487
C                 2.087646   -0.109348    0.004812
C                 0.043573   -2.409581    2.291364
C                 1.845240   -1.758522   -1.779313
N                 0.744488    1.485412    1.679304
C                -0.458801   -3.352065    3.182469
H                 0.202593   -3.989726    3.753654
C                -2.080917   -1.683127    1.684557
N                -0.527743    1.674466   -1.478163
C                 2.737151   -0.962740   -0.896616
C                -0.361598   -2.224017   -2.348212
C                 2.092713    1.555854    1.792107
C                -1.846552   -3.446063    3.313817
C                 2.859536    0.677460    0.870864
C                 2.298552   -2.665631   -2.740684
H                 3.355234   -2.840952   -2.896489
C                 4.888552   -0.243115   -0.065263
C                -1.400365    3.612063   -3.256290
C                -2.316486    2.857707   -2.526705
H                -3.374276    3.040468   -2.665519
C                 2.679552    2.413010    2.726686
H                 3.754895    2.481828    2.829800
C                -0.027367    2.237182    2.463309
C                 4.254888    0.616677    0.842540
H                 4.884448    1.210070    1.497239
C                 4.133452   -1.037108   -0.939699
H                 4.654896   -1.690439   -1.629405
C                 0.346440    2.397169   -2.177192
C                 0.481335    3.113228    3.416449
H                -0.175964    3.708391    4.036161
C                -2.661567   -2.605447    2.559032
H                -3.736199   -2.681858    2.664205
C                 1.869965    3.197480    3.545069
C                -0.033203    3.382336   -3.082952
H                 0.704816    3.950246   -3.633535
C                 0.011553   -3.142613   -3.323938
H                -0.730305   -3.667477   -3.910880
C                 1.377328   -3.363180   -3.518765
C                -6.372344    0.268467   -0.006710
O                -7.075672   -0.443677    0.672311
O                -6.897220    1.194531   -0.850697
H                -7.860067    1.133427   -0.767670
C                -2.504033   -4.417503    4.236976
O                -3.696373   -4.529655    4.378452
O                -1.611419   -5.175739    4.913690
H                -2.116004   -5.773494    5.485290
C                -1.931526    4.640477   -4.198331
O                -3.102753    4.868241   -4.376087
O                -0.949651    5.306495   -4.847436
H                -1.375994    5.949490   -5.433446
C                 2.534014    4.100489    4.530877
O                 3.727315    4.202052    4.672250
O                 1.646271    4.808806    5.265602
H                 2.154913    5.364295    5.874995
C                 1.901717   -4.323144   -4.533996
O                 3.071545   -4.541066   -4.732139
O                 0.915327   -4.938262   -5.225126
H                 1.337446   -5.539077   -5.857151
C                 6.371901   -0.273807   -0.058953
O                 7.079968    0.384602    0.667703
O                 6.890777   -1.135618   -0.971888
H                 7.854132   -1.082710   -0.889135
75
3a Fe(II) singlet
Fe                 0.000000   -0.000008    0.000001
N                -0.364441    1.151959    1.628502
N                -0.364533   -1.151981   -1.628474
N                 0.364429    1.628482   -1.151984
N                 0.364544   -1.628493    1.151956
C                 0.569649    1.706885    2.412974
C                 0.265404    2.489551    3.518815
C                -1.080036    2.708558    3.827820
C                -2.059865    2.137623    3.020917
C                -1.688000    1.362248    1.925414
C                 0.569515   -1.706885   -2.413012
C                 0.265211   -2.489551   -3.518838
C                -1.080246   -2.708583   -3.827753
C                -2.060031   -2.137670   -3.020780
C                -1.688107   -1.362292   -1.925299
C                -2.606094    0.701705    0.991841
C                -3.999336    0.711606    1.005821
C                -4.667134   -0.000047    0.000158
C                -3.999392   -0.711688   -1.005551
C                -2.606150   -0.701766   -0.991663
C                -0.569667    2.412972   -1.706876
C                -0.265431    3.518807   -2.489554
C                 1.080007    3.827788   -2.708611
C                 2.059842    3.020868   -2.137710
C                 1.687986    1.925371   -1.362322
C                -0.569497   -2.413011    1.706900
C                -0.265184   -3.518838    2.489559
C                 1.080275   -3.827780    2.708539
C                 2.060054   -3.020830    2.137584
C                 1.688121   -1.925343    1.362219
C                 2.606087    0.991781   -0.701812
C                 3.999328    1.005738   -0.711760
C                 4.667133    0.000062   -0.000131
C                 3.999399   -1.005635    0.711532
H                 1.594337    1.504477    2.127173
H                 1.053953    2.917161    4.123174
H                -3.105455    2.301336    3.251874
H                 1.594218   -1.504457   -2.127279
H                 1.053728   -2.917140   -4.123252
H                -3.105634   -2.301402   -3.251667
H                -4.585879    1.237796    1.749469
H                -4.585977   -1.237887   -1.749160
H                -1.594352    2.127190   -1.504429
H                -1.053985    4.123180   -2.917134
H                 3.105430    3.251806   -2.301460
H                -1.594202   -2.127257    1.504513
H                -1.053696   -4.123235    2.917183
H                 3.105659   -3.251737    2.301274
H                 4.585866    1.749377   -1.237969
H                 4.585989   -1.749254    1.237711
C                -1.902547   -0.000026    0.000066
C                 2.606157   -0.991725    0.701657
C                 1.902547    0.000016   -0.000060
C                -1.519409    3.532631    4.991791
O                -2.670364    3.740319    5.285082
O                -0.478239    4.030449    5.694812
H                -0.843006    4.549180    6.427420
C                -1.519683   -3.532658   -4.991699
O                -2.670653   -3.740359   -5.284918
O                -0.478552   -4.030438   -5.694805
H                -0.843358   -4.549165   -6.427397
C                 1.519372    4.991754   -3.532697
O                 2.670324    5.284996   -3.740466
O                 0.478197    5.694839   -4.030415
H                 0.842959    6.427444   -4.549156
C                 1.519721   -4.991733    3.532599
O                 2.670694   -5.284954    3.740285
O                 0.478596   -5.694842    4.030386
H                 0.843408   -6.427438    4.549102
N                -6.137919   -0.000061    0.000204
O                -6.712550   -0.626476   -0.884637
O                -6.712510    0.626433    0.885016
N                 6.137919    0.000085   -0.000168
O                 6.712500    0.884896   -0.626671
O                 6.712554   -0.884758    0.626241
75
3a Fe(II) quintet
Fe                 0.000010    0.000009    0.000042
C                 2.092190   -0.001213    0.000172
C                 2.801519   -0.840581   -0.869563
C                 4.199773   -0.852074   -0.880725
C                 4.867677   -0.002755    0.000180
C                 4.200707    0.847308    0.881077
C                 2.802441    0.837378    0.869915
H                 4.788140    1.478488    1.535751
H                 4.786508   -1.483893   -1.535409
H                 1.251850   -2.193047    2.116269
H                -1.254806   -2.114528   -2.191979
H                 1.255340    2.191032   -2.114905
H                -1.252372    2.116431    2.192191
N                 0.631508   -1.555846   -1.612017
C                 1.972560    1.694011    1.757327
N                -0.633599   -1.611924    1.555873
C                -2.092170    0.001244   -0.000145
C                -0.195437   -2.281016   -2.364154
C                -1.972953   -1.756087    1.694990
N                -0.631133    1.612351   -1.555437
C                 0.246414   -3.196976   -3.313562
H                -0.454452   -3.768942   -3.906827
C                 1.970638   -1.696222   -1.756983
N                 0.633254    1.555364    1.612294
C                -2.802600   -0.868153    0.838661
C                 0.192225   -2.364595    2.281774
C                -1.970221    1.758301   -1.695183
C                 1.624988   -3.352452   -3.474149
C                -2.801321    0.871355   -0.839268
C                -2.495913   -2.687974    2.593884
H                -3.563726   -2.816102    2.717572
C                -4.867657    0.002684   -0.000794
C                 1.628940    3.350598    3.474565
C                 2.495242    2.592700    2.689570
H                 3.563015    2.715992    2.818409
C                -2.491553    2.690960   -2.594224
H                -3.559137    2.820528   -2.718385
C                 0.196018    2.363989   -2.280886
C                -4.199571    0.883248   -0.850322
H                -4.786168    1.538218   -1.481971
C                -4.200870   -0.878575    0.849037
H                -4.788441   -1.532959    1.480392
C                -0.192799    2.281556    2.364429
C                -0.245570    3.313833   -3.196521
H                 0.455460    3.906670   -3.768731
C                 2.492223   -2.595625   -2.689152
H                 3.559843   -2.720298   -2.817930
C                -1.624100    3.475432   -3.351345
C                 0.250176    3.196902    3.313901
H                -0.449986    3.769735    3.907162
C                -0.251040   -3.313774    3.197282
H                 0.448939   -3.907487    3.769869
C                -1.629853   -3.473528    3.351480
C                 2.220705   -4.303486   -4.459853
O                 3.404189   -4.463370   -4.624992
O                 1.282044   -4.978256   -5.159763
H                 1.745191   -5.569249   -5.772210
C                 2.225829    4.300805    4.460358
O                 3.409510    4.459280    4.625445
O                 1.288002    4.976902    5.160105
H                 1.751878    5.567368    5.772507
C                -2.219543    4.461694   -4.301973
O                -3.402981    4.627790   -4.461204
O                -1.280688    5.161074   -4.977023
H                -1.743665    5.773989   -5.567663
C                -2.227047   -4.458903    4.301929
O                -3.410779   -4.623405    4.460633
O                -1.289435   -5.159482    4.977463
H                -1.753500   -5.771728    5.567943
N                 6.346008   -0.003568    0.000182
O                 6.918041    0.748283    0.780080
O                 6.917217   -0.756139   -0.779626
N                -6.345989    0.003435   -0.001146
O                -6.918184   -0.776161    0.750894
O                -6.917035    0.783587   -0.753484
73
4a Fe(II) singlet
Fe                 0.000000    0.004767    0.000000
N                -0.398814   -1.404521   -1.399966
N                -0.333203    1.415156    1.416789
N                 0.398822   -1.403484    1.401006
N                 0.333195    1.414111   -1.417830
C                 0.521158   -2.082481   -2.100926
C                 0.199711   -3.041474   -3.052366
C                -1.150971   -3.289381   -3.267103
C                -2.129118   -2.609913   -2.563749
C                -1.730181   -1.659322   -1.622708
C                 0.618713    2.094776    2.071966
C                 0.341796    3.054173    3.036829
C                -0.997228    3.300800    3.316053
C                -2.007524    2.620161    2.660784
C                -1.652269    1.669447    1.702575
C                -2.629414   -0.853320   -0.795243
C                -4.024739   -0.863484   -0.771999
C                -4.696373    0.002997    0.110251
C                -3.981976    0.869204    0.958915
C                -2.589229    0.862284    0.918597
C                -0.521145   -2.080929    2.102470
C                -0.199693   -3.039214    3.054621
C                 1.150991   -3.286955    3.269540
C                 2.129134   -2.608004    2.565681
C                 1.730191   -1.658113    1.623936
C                -0.618725    2.093244   -2.073507
C                -0.341814    3.051925   -3.039083
C                 0.997207    3.298347   -3.318495
C                 2.007508    2.618199   -2.662724
C                 1.652259    1.668196   -1.703807
C                 2.629420   -0.852718    0.795874
C                 4.024744   -0.862890    0.772639
C                 4.696373    0.002942   -0.110252
C                 3.981971    0.868517   -0.959557
H                 1.551032   -1.833947   -1.877881
H                 0.960203   -3.574710   -3.604748
H                -3.175892   -2.813852   -2.742428
H                 1.637028    1.847531    1.799804
H                 1.127136    3.589137    3.551495
H                -3.045163    2.822788    2.888220
H                -4.609031   -1.516709   -1.411065
H                -4.551839    1.516077    1.619080
H                -1.551021   -1.832562    1.879244
H                -0.960182   -3.572042    3.607400
H                 3.175909   -2.811803    2.744511
H                -1.637039    1.846200   -1.801156
H                -1.127158    3.586504   -3.554144
H                 3.045146    2.820660   -2.890315
H                 4.609040   -1.515640    1.412186
H                 4.551830    1.514904   -1.620200
C                -1.904744    0.004389    0.044655
C                 2.589224    0.861620   -0.919232
C                 1.904744    0.004368   -0.044656
C                -6.176310    0.045572    0.188260
O                -6.812524    0.765138    0.922987
O                -6.777558   -0.822410   -0.665205
H                -7.733005   -0.722405   -0.542565
C                 6.176310    0.045466   -0.188295
O                 6.812520    0.764485   -0.923560
O                 6.777563   -0.821873    0.665820
H                 7.733010   -0.721954    0.543106
N                -1.555101   -4.305472   -4.272982
O                -2.751793   -4.492647   -4.432246
O                -0.661430   -4.884170   -4.871548
N                -1.352866    4.317129    4.340314
O                -0.431122    4.894492    4.896333
O                -2.540272    4.505064    4.555508
N                 1.352840    4.313913   -4.343515
O                 2.540243    4.501627   -4.558917
O                 0.431090    4.890791   -4.900029
N                 1.555127   -4.302295    4.276175
O                 0.661461   -4.880503    4.875219
O                 2.751821   -4.489300    4.435621
73
4a Fe(II) quintet
Fe                -0.000002    0.040204    0.000032
C                 2.086606    0.011998    0.068044
C                 2.837074    0.854330   -0.763372
C                 4.233718    0.839029   -0.728404
C                 4.890901   -0.031465    0.150883
C                 4.158690   -0.881683    0.989869
C                 2.760508   -0.851983    0.940391
H                 4.699511   -1.542294    1.657384
H                 4.847898    1.475919   -1.356354
H                 1.353907   -2.093119   -2.117425
H                -1.159143    2.218182   -2.188825
H                 1.159058    2.217143    2.189948
H                -1.353829   -2.094158    2.116480
N                 0.701002    1.619328   -1.560669
C                 1.891579   -1.710501    1.783857
N                -0.558181   -1.551189   -1.606449
C                -2.086609    0.011964   -0.068024
C                -0.092622    2.369961   -2.324185
C                -1.891513   -1.709607   -1.784760
N                -0.701065    1.618519    1.561504
C                 0.388709    3.296336   -3.244201
H                -0.266600    3.898862   -3.857118
C                 2.046803    1.736857   -1.658068
N                 0.558239   -1.551953    1.605718
C                -2.760475   -0.851568   -0.940842
C                 0.302950   -2.277664   -2.318164
C                -2.046871    1.735898    1.659013
C                 1.769312    3.411127   -3.338405
C                -2.837109    0.853826    0.763838
C                -2.377865   -2.635061   -2.715561
H                -3.436234   -2.781091   -2.877250
C                -4.890900   -0.031536   -0.150914
C                 1.460949   -3.378006    3.439281
C                 2.377969   -2.636523    2.714073
H                 3.436346   -2.782671    2.875609
C                -2.617767    2.642849    2.559555
H                -3.688365    2.754652    2.655654
C                 0.092530    2.368768    2.325429
C                -4.233751    0.838503    0.728849
H                -4.847957    1.475041    1.357131
C                -4.158656   -0.881280   -0.990352
H                -4.699451   -1.541549   -1.658226
C                -0.302863   -2.278842    2.317046
C                -0.388838    3.294576    3.245994
H                 0.266448    3.896794    3.859240
C                 2.617663    2.644370   -2.558068
H                 3.688256    2.756309   -2.654064
C                -1.769446    3.409214    3.340309
C                 0.092763   -3.220791    3.261985
H                -0.616833   -3.803481    3.832164
C                -0.092636   -3.219035   -3.263696
H                 0.616982   -3.801390   -3.834187
C                -1.460815   -3.376119   -3.441167
C                 6.377041   -0.011398    0.151930
O                 7.059546    0.698453   -0.548292
O                 6.916734   -0.887187    1.035379
H                 7.879270   -0.804052    0.966157
C                -6.377040   -0.011510   -0.151967
O                -7.059573    0.697947    0.548627
O                -6.916700   -0.886840   -1.035891
H                -7.879238   -0.803767   -0.966636
N                -1.956436   -4.366035   -4.436168
O                -1.117830   -5.001215   -5.056244
O                -3.166039   -4.475932   -4.564815
N                -2.353846    4.380639    4.305520
O                -1.573016    5.037513    4.976597
O                -3.571311    4.454170    4.360362
N                 1.956611   -4.368540    4.433646
O                 1.118031   -5.004070    5.053399
O                 3.166220   -4.478555    4.562137
N                 2.353674    4.383158   -4.303029
O                 3.571135    4.456806   -4.357789
O                 1.572819    5.040369   -4.973746
59
1+ Fe(III) doublet
Fe                -0.000046   -0.016706    0.000033
N                -1.894123    0.024393   -0.287861
C                -2.381841    0.891313   -1.196158
C                -3.756809    0.966939   -1.406844
C                -4.592829    0.131987   -0.659672
C                -4.060148   -0.758408    0.274678
C                -2.676522   -0.792059    0.443640
H                -4.709428   -1.406138    0.850365
H                -5.665884    0.175110   -0.809183
H                -4.174273    1.653165   -2.132901
H                -1.968669    1.715976    1.654501
H                 1.970632    1.714217   -1.654123
H                -1.334308   -1.962214   -1.957742
H                 1.331955   -1.962569    1.958955
N                -0.053027    1.361057   -1.456171
C                -1.896280   -1.640416    1.357063
N                 0.054644    1.361081    1.456112
N                 1.894161    0.022506    0.287703
C                 0.989118    1.993602   -2.014302
C                 1.324190    1.663339    1.868399
N                 0.544499   -1.438081   -1.285059
C                 0.827582    2.959998   -3.001668
H                 1.697064    3.447532   -3.425652
C                -1.322216    1.664351   -1.868818
N                -0.546204   -1.436998    1.285601
C                 2.382929    0.889180    1.195663
C                -0.986831    1.994597    2.014394
C                 1.894375   -1.642745   -1.356787
C                -0.460127    3.278265   -3.425188
H                -0.619567    4.026615   -4.193405
C                 2.675617   -0.794858   -0.443779
C                 1.551503    2.618318    2.849923
H                 2.561625    2.846873    3.166966
C                 4.593074    0.127655    0.658833
H                 5.666206    0.169796    0.808072
C                -1.580559   -3.334070    3.029606
H                -1.983788   -4.074457    3.711332
C                -2.435914   -2.583427    2.222537
H                -3.507714   -2.733593    2.267503
C                 2.432934   -2.586526   -2.222088
H                 3.504585   -2.737683   -2.267270
C                -0.275420   -2.163736   -2.057959
C                 4.059316   -0.762469   -0.275161
H                 4.707840   -1.410966   -0.850835
C                 3.758022    0.963569    1.406002
H                 4.176296    1.649574    2.131802
C                 0.272861   -2.163114    2.058965
C                 0.202723   -3.123005   -2.944849
H                -0.493279   -3.687126   -3.553852
C                -1.548465    2.619348   -2.850568
H                -2.558312    2.848728   -3.167891
C                 1.576698   -3.336665   -3.028692
H                 1.979088   -4.077640   -3.710276
C                -0.206374   -3.121661    2.946052
H                 0.488966   -3.686196    3.555429
C                -0.824219    2.961029    3.001544
H                -1.693177    3.449379    3.425664
C                 0.463872    3.278274    3.424683
H                 0.624140    4.026625    4.192727
59
2+ Fe(III) doublet
Fe                 0.015502   -0.033280    0.007805
N                -0.357205    0.328793    1.973149
N                -0.364837   -0.643654   -1.893240
N                -0.059583    1.962412   -0.493762
N                 0.788632   -1.842668    0.460912
C                 0.588110    0.647681    2.867882
C                 0.291743    0.943356    4.192107
C                -1.040494    0.905177    4.601103
C                -2.025546    0.570949    3.679626
C                -1.669548    0.280472    2.362775
C                 0.576985   -0.787076   -2.835738
C                 0.275664   -1.153773   -4.140927
C                -1.057942   -1.380444   -4.478209
C                -2.039388   -1.237691   -3.504802
C                -1.678464   -0.869926   -2.208751
C                -2.583176   -0.100817    1.281530
C                -3.975038   -0.257625    1.330349
C                -4.657876   -0.631608    0.167584
C                -3.979696   -0.853109   -1.036202
C                -2.587795   -0.693139   -1.072521
C                -1.168396    2.688360   -0.674752
C                -1.136093    4.037050   -1.013464
C                 0.102548    4.652761   -1.169556
C                 1.261421    3.905213   -0.983207
C                 1.166446    2.557376   -0.644642
C                 0.057941   -2.930236    0.734661
C                 0.631645   -4.158189    1.042562
C                 2.021524   -4.256617    1.066097
C                 2.787678   -3.131370    0.782759
C                 2.156120   -1.925732    0.480449
C                 2.308257    1.651670   -0.418568
C                 3.675615    1.943476   -0.493169
C                 4.601635    0.922264   -0.237552
C                 4.196184   -0.376553    0.089146
H                 1.602871    0.663521    2.490510
H                 1.089226    1.195745    4.880051
H                -3.068778    0.530098    3.969217
H                 1.593046   -0.594852   -2.514660
H                 1.070448   -1.257758   -4.869248
H                -3.083568   -1.410274   -3.736670
H                -4.533064   -0.098776    2.248665
H                -4.541246   -1.147274   -1.918283
H                -2.102484    2.157319   -0.540318
H                -2.062089    4.582207   -1.149302
H                 2.238979    4.357985   -1.098071
H                -1.015687   -2.789832    0.700310
H                -0.000505   -5.011068    1.257315
H                 3.870224   -3.177397    0.793327
H                 4.036920    2.936852   -0.742974
H                 4.947038   -1.137928    0.279699
C                -1.904953   -0.319619    0.083702
C                 2.823753   -0.655465    0.160525
C                 1.905515    0.359084   -0.093560
H                -1.307333    1.131426    5.627706
H                -1.328587   -1.667374   -5.488520
H                 0.166913    5.702848   -1.433347
H                 2.502467   -5.199517    1.302542
H                -5.734500   -0.756076    0.201019
H                 5.661325    1.145832   -0.294728
63
3+ Fe(III) doublet
Fe                 0.008249    0.070891    0.003425
N                 0.493825    2.029902    0.099280
N                 0.244941   -1.974301   -0.096394
N                -0.379539    0.047798    2.000498
N                -0.379959    0.244125   -1.986228
C                -0.396941    3.028368    0.147832
C                -0.018596    4.364266    0.212360
C                 1.339943    4.673469    0.226839
C                 2.272038    3.642133    0.176715
C                 1.831724    2.322245    0.113079
C                -0.736647   -2.882696   -0.141715
C                -0.491820   -4.250197   -0.208890
C                 0.828712   -4.689444   -0.229812
C                 1.856993   -3.752054   -0.183331
C                 1.548823   -2.396719   -0.116908
C                 2.687350    1.127473    0.054893
C                 4.084035    1.057418    0.051674
C                 4.662674   -0.211553   -0.010081
C                 3.928301   -1.400561   -0.068184
C                 2.535592   -1.300970   -0.063395
C                 0.565792    0.060334    2.950596
C                 0.262725   -0.015491    4.303989
C                -1.075019   -0.106178    4.684663
C                -2.061598   -0.114133    3.704869
C                -1.697286   -0.033642    2.362698
C                 0.565239    0.349684   -2.930611
C                 0.261919    0.406928   -4.284898
C                -1.075900    0.354032   -4.672269
C                -2.062340    0.250036   -3.697810
C                -1.697838    0.198636   -2.354311
C                -2.613389   -0.014577    1.216485
C                -4.009163   -0.064958    1.228566
C                -4.670656   -0.029499   -0.000949
C                -4.009445    0.056670   -1.228114
H                -1.437383    2.727609    0.133456
H                -0.775588    5.137927    0.249973
H                 3.335435    3.850300    0.186299
H                -1.744322   -2.487425   -0.122895
H                -1.321391   -4.945603   -0.243574
H                 2.894594   -4.063647   -0.198316
H                 4.729680    1.925946    0.094165
H                 4.463032   -2.341215   -0.114166
H                 1.586686    0.130938    2.597197
H                 1.060444   -0.002188    5.036326
H                -3.110291   -0.179507    3.969343
H                 1.586062    0.385071   -2.571834
H                 1.059465    0.491938   -5.012591
H                -3.111056    0.210841   -3.967353
H                -4.596545   -0.127242    2.136428
H                -4.597060    0.084647   -2.137523
C                 1.937758   -0.044356   -0.002339
C                -2.613642    0.105181   -1.211463
C                -1.929481    0.068743    0.003598
N                -6.153778   -0.082560   -0.003407
O                -6.715817   -0.049171   -1.088038
O                -6.715525   -0.157632    1.079289
N                 6.146907   -0.304973   -0.014467
O                 6.638916   -1.421716   -0.069324
O                 6.775486    0.741144    0.037082
H                 1.669350    5.705370    0.276555
H                 1.057309   -5.748206   -0.281754
H                -1.346077   -0.167232    5.732822
H                -1.347200    0.396034   -5.721302
67
4+ Fe(III) doublet
Fe                -0.035065    0.006250   -0.006335
N                -0.392515   -1.955398    0.389905
N                 0.263706    1.978056    0.388611
N                 1.955760   -0.325480   -0.413649
N                -2.004698    0.333430   -0.317545
C                -0.667696   -2.869302   -0.551599
C                -0.859330   -4.212806   -0.257917
C                -0.754013   -4.588139    1.074426
C                -0.475000   -3.669102    2.068846
C                -0.297079   -2.334639    1.703616
C                 0.301010    2.931244   -0.553415
C                 0.556973    4.264144   -0.260420
C                 0.778496    4.585487    1.071782
C                 0.743156    3.626203    2.066727
C                 0.477255    2.306264    1.702162
C                -0.009513   -1.226595    2.614660
C                 0.141080   -1.259017    4.008354
C                 0.416761   -0.067791    4.688512
C                 0.542230    1.148055    4.007543
C                 0.389265    1.165343    2.613874
C                 2.927078   -0.485779    0.491959
C                 4.255322   -0.706248    0.142154
C                 4.548107   -0.755873   -1.211533
C                 3.566312   -0.593844   -2.174294
C                 2.257175   -0.376431   -1.750736
C                -2.910694    0.484747    0.656404
C                -4.258374    0.708308    0.400463
C                -4.644768    0.771304   -0.930567
C                -3.733091    0.619187   -1.960347
C                -2.397128    0.397670   -1.629693
C                 1.100807   -0.184975   -2.641888
C                 1.074517   -0.182457   -4.042046
C                -0.149619    0.020626   -4.694988
C                -1.340371    0.219721   -3.987154
H                -0.729883   -2.497762   -1.566155
H                -1.081058   -4.939174   -1.027183
H                -0.399989   -3.984270    3.100634
H                 0.121460    2.599747   -1.567881
H                 0.583722    5.022744   -1.030068
H                 0.916577    3.900330    3.098386
H                 0.045864   -2.184126    4.569087
H                 0.532232   -0.086668    5.766033
H                 0.752244    2.054388    4.567702
H                 2.619533   -0.433933    1.528447
H                 5.028752   -0.833896    0.886633
H                 3.819183   -0.636516   -3.224846
H                -2.528149    0.422198    1.667431
H                -4.979083    0.828685    1.197240
H                -4.057462    0.672225   -2.990710
H                 1.973030   -0.332981   -4.632954
H                -0.173681    0.023254   -5.778808
H                -2.266645    0.373151   -4.532701
C                 0.114852   -0.018368    1.932388
C                -1.297497    0.214211   -2.585298
C                -0.082906    0.013034   -1.937019
N                 1.060815    6.005531    1.443649
O                 1.249775    6.237492    2.624770
O                 1.079391    6.816000    0.534986
N                -0.948949   -6.022588    1.447013
O                -0.845373   -6.302874    2.628232
O                -1.195361   -6.795429    0.538784
N                -6.081968    1.009503   -1.264451
O                -6.371022    1.056522   -2.447318
O                -6.848353    1.137380   -0.326864
N                 5.959010   -0.990175   -1.647443
O                 6.164435   -1.025046   -2.847967
O                 6.788637   -1.127187   -0.766866
77
2a+ Fe(III) doublet
Fe                 0.000008    0.065862   -0.000016
N                 0.131333   -1.352692    1.475208
N                 0.596988    1.498442   -1.292085
N                -0.131528   -1.352672   -1.475231
N                -0.596780    1.498544    1.292031
C                -0.905797   -1.999685    2.020777
C                -0.750130   -2.985799    2.987490
C                 0.542543   -3.308630    3.401696
C                 1.625840   -2.638724    2.838882
C                 1.406208   -1.660368    1.875459
C                -0.238063    2.231831   -2.039989
C                 0.210057    3.195409   -2.933841
C                 1.586000    3.402128   -3.053332
C                 2.458681    2.646673   -2.275645
C                 1.949225    1.698263   -1.394353
C                 2.449052   -0.877733    1.195839
C                 3.833335   -0.945255    1.374892
C                 4.658088   -0.107727    0.603437
C                 4.119602    0.788703   -0.333108
C                 2.733247    0.844073   -0.495443
C                 0.905520   -1.999789   -2.020813
C                 0.749721   -2.985898   -2.987508
C                -0.542998   -3.308590   -3.401682
C                -1.626207   -2.638553   -2.838857
C                -1.406445   -1.660207   -1.875452
C                 0.238376    2.231845    2.039907
C                -0.209610    3.195487    2.933755
C                -1.585527    3.402370    3.053276
C                -2.458315    2.647008    2.275619
C                -1.948991    1.698526    1.394326
C                -2.449179   -0.877440   -1.195822
C                -3.833475   -0.944801   -1.374842
C                -4.658112   -0.107166   -0.603380
C                -4.119496    0.789211    0.333141
H                -1.884402   -1.707396    1.662003
H                -1.612839   -3.485242    3.406929
H                 2.630677   -2.886525    3.158063
H                -1.292307    2.023699   -1.906991
H                -0.493607    3.768081   -3.522535
H                 3.526740    2.805559   -2.361377
H                 4.290492   -1.622148    2.087445
H                 4.805807    1.411501   -0.897800
H                 1.884165   -1.707605   -1.662062
H                 1.612365   -3.485444   -3.406958
H                -2.631079   -2.886243   -3.158013
H                 1.292592    2.023586    1.906888
H                 0.494134    3.768084    3.522426
H                -3.526353    2.806021    2.361372
H                -4.290727   -1.621650   -2.087376
H                -4.805613    1.412099    0.897841
C                 1.916205    0.013634    0.267920
C                -2.733131    0.844420    0.495442
C                -1.916201    0.013876   -0.267929
C                 6.144360   -0.128438    0.741652
O                 6.895512    0.565672    0.102900
O                 6.567695   -1.016501    1.667424
H                 7.535372   -0.971620    1.699536
C                 0.828628   -4.355088    4.438431
O                 1.937914   -4.644190    4.803936
O                -0.295619   -4.925944    4.905151
H                -0.049514   -5.589269    5.568459
C                 2.178719    4.413518   -3.989644
O                 3.361228    4.602830   -4.103890
O                 1.235110    5.077791   -4.680530
H                 1.675725    5.713821   -5.265196
C                -0.829222   -4.355031   -4.438396
O                -1.938548   -4.644002   -4.803885
O                 0.294952   -4.926006   -4.905146
H                 0.048760   -5.589302   -5.568449
C                -6.144388   -0.127701   -0.741561
O                -6.895444    0.566500   -0.102795
O                -6.567851   -1.015732   -1.667306
H                -7.535524   -0.970741   -1.699391
C                -2.178105    4.413843    3.989588
O                -3.360589    4.603288    4.103866
O                -1.234401    5.078004    4.680453
H                -1.674928    5.714087    5.265127
75
3a+ Fe(III) doublet
Fe                 0.009666   -0.056612   -0.016334
N                -0.191892    1.347013   -1.490697
N                -0.517009   -1.555629    1.235667
N                 0.767990   -1.412031   -1.307313
N                -0.044236    1.358901    1.473521
C                 0.813431    2.067508   -2.004329
C                 0.614981    3.050476   -2.966016
C                -0.685536    3.290427   -3.411007
C                -1.735077    2.542878   -2.882892
C                -1.472786    1.572423   -1.922992
C                 0.349708   -2.234536    1.999477
C                -0.050736   -3.236468    2.873679
C                -1.410295   -3.543481    2.955244
C                -2.315023   -2.845446    2.160424
C                -1.852695   -1.854601    1.301251
C                -2.471356    0.709458   -1.277808
C                -3.850248    0.678037   -1.497175
C                -4.604707   -0.231049   -0.750437
C                -4.054064   -1.101976    0.191297
C                -2.671062   -1.049563    0.388473
C                 0.028369   -2.184185   -2.113430
C                 0.590049   -3.096613   -2.997893
C                 1.980634   -3.207896   -3.043905
C                 2.755661   -2.410403   -2.205911
C                 2.134210   -1.517580   -1.340189
C                -1.147405    1.927108    1.974171
C                -1.106981    2.905026    2.961724
C                 0.137391    3.305205    3.447163
C                 1.290741    2.717849    2.931003
C                 1.184302    1.745693    1.944327
C                 2.809500   -0.625558   -0.388480
C                 4.181050   -0.481233   -0.155973
C                 4.573264    0.437831    0.818786
C                 3.677942    1.211554    1.564147
H                 1.800396    1.838810   -1.623388
H                 1.452122    3.611505   -3.358709
H                -2.745951    2.725503   -3.226668
H                 1.389444   -1.950980    1.897031
H                 0.677241   -3.762668    3.476112
H                -3.370386   -3.083085    2.217462
H                -4.356280    1.317559   -2.210197
H                -4.708589   -1.779803    0.725733
H                -1.043571   -2.051931   -2.036279
H                -0.039474   -3.702890   -3.635052
H                 3.835208   -2.495523   -2.236421
H                -2.085814    1.578640    1.562392
H                -2.021343    3.339855    3.342132
H                 2.259113    3.026526    3.305640
H                 4.941450   -1.041427   -0.686414
H                 4.070655    1.900818    2.301736
C                -1.897555   -0.150359   -0.342670
C                 2.314891    1.047902    1.308353
C                 1.900251    0.135290    0.341225
N                 6.028532    0.603900    1.080567
O                 6.354553    1.408091    1.939696
O                 6.797656   -0.074832    0.418142
N                -6.073643   -0.274295   -0.972901
O                -6.717572   -1.072497   -0.309652
O                -6.537370    0.492118   -1.803140
C                 2.693484   -4.157524   -3.962508
O                 3.890802   -4.260997   -4.009963
O                 1.837708   -4.868743   -4.715830
H                 2.350007   -5.462138   -5.287017
C                 0.300979    4.350697    4.512716
O                 1.369938    4.702679    4.936666
O                -0.880685    4.837179    4.927296
H                -0.716515    5.504568    5.611774
C                -1.953669   -4.604744    3.867747
O                -3.122489   -4.876970    3.945989
O                -0.983131   -5.204916    4.577332
H                -1.388697   -5.877438    5.146599
C                -1.015950    4.327154   -4.445959
O                -2.133363    4.542404   -4.834927
O                 0.078805    4.975906   -4.876988
H                -0.191488    5.629822   -5.540462
73
4a+ Fe(III) doublet
Fe                 0.000003    0.064439   -0.000002
N                -0.171165   -1.357051   -1.471734
N                -0.564540    1.498506    1.309120
N                 0.171116   -1.357110    1.471687
N                 0.564587    1.498515   -1.309096
C                 0.852981   -2.005797   -2.040483
C                 0.675763   -2.993076   -3.002672
C                -0.629184   -3.291927   -3.364594
C                -1.709180   -2.639173   -2.796715
C                -1.457076   -1.659742   -1.838244
C                 0.291194    2.229337    2.036916
C                -0.130501    3.193909    2.942771
C                -1.499486    3.381314    3.074465
C                -2.408467    2.646623    2.334771
C                -1.914118    1.697613    1.441185
C                -2.480801   -0.875918   -1.134186
C                -3.869810   -0.940440   -1.280271
C                -4.673647   -0.101577   -0.489582
C                -4.110881    0.793202    0.433342
C                -2.720416    0.845467    0.562221
C                -0.853047   -2.005854    2.040407
C                -0.675857   -2.993161    3.002573
C                 0.629081   -3.292044    3.364501
C                 1.709094   -2.639294    2.796650
C                 1.457017   -1.659835    1.838201
C                -0.291122    2.229381   -2.036885
C                 0.130604    3.193964   -2.942714
C                 1.499594    3.381344   -3.074387
C                 2.408551    2.646616   -2.334699
C                 1.914170    1.697596   -1.441141
C                 2.480769   -0.876013    1.134174
C                 3.869775   -0.940575    1.280268
C                 4.673639   -0.101711    0.489606
C                 4.110905    0.793106   -0.433301
H                 1.840824   -1.716126   -1.706519
H                 1.512782   -3.506772   -3.454679
H                -2.718558   -2.888631   -3.094630
H                 1.341725    2.020474    1.880111
H                 0.570683    3.775602    3.524827
H                -3.471537    2.810827    2.449793
H                -4.346966   -1.615451   -1.981550
H                -4.783382    1.416866    1.013593
H                -1.840881   -1.716156    1.706441
H                -1.512890   -3.506854    3.454558
H                 2.718465   -2.888777    3.094568
H                -1.341660    2.020536   -1.880098
H                -0.570560    3.775685   -3.524766
H                 3.471625    2.810799   -2.449704
H                 4.346910   -1.615618    1.981531
H                 4.783428    1.416766   -1.013532
C                -1.922755    0.013756   -0.219788
C                 2.720443    0.845410   -0.562188
C                 1.922756    0.013700    0.219796
C                -6.165729   -0.117733   -0.591217
O                -6.892690    0.580984    0.068053
O                -6.610119   -1.004197   -1.505046
H                -7.578706   -0.962377   -1.519330
C                 6.165721   -0.117909    0.591252
O                 6.892705    0.580802   -0.067998
O                 6.610080   -1.004412    1.505057
H                 7.578668   -0.962622    1.519347
N                -0.879449   -4.345812   -4.395764
O                -2.042630   -4.570573   -4.679464
O                 0.100549   -4.893406   -4.866866
N                -2.007270    4.404749    4.038994
O                -1.169716    5.028350    4.665491
O                -3.215998    4.530967    4.119429
N                 2.007412    4.404791   -4.038886
O                 3.216145    4.530969   -4.119322
O                 1.169880    5.028408   -4.665397
N                 0.879316   -4.345962    4.395648
O                -0.100694   -4.893555    4.866724
O                 2.042489   -4.570756    4.679354
