XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Fe	0.612981 -1.752266 -1.419346
Fe	0.774423 -0.054428 1.581090
Fe	0.600187 1.707254 -1.384559
C	-4.915455 -3.374435 0.423889
C	-6.593910 0.000674 7.243029
C	-4.662472 1.746867 -3.502280
C	-8.200524 -5.203507 -3.660757
C	-7.682404 5.989325 -2.606607
C	-4.245632 2.281181 3.274625
C	6.561574 -6.024790 -1.241503
C	2.928805 -3.781166 1.649470
C	3.596820 3.283724 1.331226
C	7.703907 0.605690 1.952905
C	8.597034 5.238729 -0.801149
C	4.048056 0.095924 -3.362900
C	-3.541813 -3.177268 0.208560
C	-7.976823 0.074457 7.466810
C	-3.298118 1.507169 -3.292343
C	-9.550845 -5.080315 -4.027693
C	-9.085169 6.011965 -2.593910
C	-2.959050 2.044191 2.768299
C	6.157591 -5.953818 -2.587035
C	3.341636 -3.587602 2.971960
C	3.702038 4.420737 0.520638
C	7.514780 -0.553971 2.716608
C	8.318468 6.595998 -1.045052
C	4.646598 -1.030465 -3.937771
C	-2.822059 -2.363323 1.089573
C	-8.862738 -0.456791 6.516834
C	-2.834330 0.192659 -3.146481
C	-10.068106 -3.811235 -4.322995
C	-9.782640 5.380024 -1.551805
C	-2.675023 2.326580 1.425427
C	4.944084 -6.534256 -2.971288
C	3.842923 -4.661869 3.719641
C	4.618094 5.430045 0.841145
C	7.049166 -0.455199 4.032811
C	7.343002 6.941583 -1.991138
C	5.981422 -0.952972 -4.367331
C	-3.451690 -1.798507 2.205826
C	-8.378802 -1.044893 5.339331
C	-3.718575 -0.885009 -3.248631
C	-9.247886 -2.673696 -4.248482
C	-9.092623 4.712809 -0.527533
C	-3.669634 2.843775 0.595876
C	4.148991 -7.194081 -2.022966
C	3.853223 -5.947114 3.153773
C	5.432346 5.290447 1.977030
C	6.796835 0.798413 4.602282
C	6.681152 5.943115 -2.720492
C	6.711777 0.238674 -4.231891
C	-4.811158 -2.036910 2.437936
C	-6.996635 -1.093600 5.113010
C	-5.075194 -0.643160 -3.501189
C	-7.897295 -2.812660 -3.901476
C	-7.694223 4.669296 -0.565654
C	-4.947071 3.107268 1.107619
C	4.506088 -7.169158 -0.672356
C	3.472740 -6.128536 1.816964
C	5.358941 4.128934 2.758484
C	6.967187 1.949883 3.826147
C	7.013205 4.596655 -2.517208
C	6.088879 1.363166 -3.672132
C	-5.558938 -2.805697 1.528355
C	-6.108561 -0.589628 6.071903
C	-5.554216 0.673199 -3.611386
C	-7.369218 -4.080272 -3.618938
C	-6.994978 5.319736 -1.591642
C	-5.248213 2.821206 2.449551
C	5.717747 -6.588088 -0.272690
C	3.020607 -5.041338 1.046434
C	4.426230 3.117700 2.449587
C	7.439885 1.865159 2.507420
C	7.965945 4.237810 -1.554540
C	4.759195 1.288472 -3.238858
C	-5.735476 -4.160157 -0.529202
C	-5.595533 0.596400 8.169639
C	-5.222718 3.116471 -3.607514
C	-7.626472 -6.496136 -3.255450
C	-6.855956 6.609453 -3.679238
C	-4.595920 1.994480 4.687495
C	7.856187 -5.430724 -0.844800
C	2.306091 -2.634256 0.926573
C	2.548296 2.287282 0.951654
C	8.025646 0.457361 0.505818
C	9.499225 4.824846 0.286401
C	2.696428 0.054049 -2.748889
C	-1.398859 -2.031077 0.836993
C	-10.314286 -0.358816 6.805097
C	-1.412865 -0.025685 -2.801292
C	-11.498809 -3.714649 -4.699197
C	-11.263066 5.444261 -1.583751
C	-1.321987 2.049878 0.890210
C	4.410611 -6.510991 -4.375026
C	4.324954 -4.377035 5.096854
C	4.696028 6.611058 -0.047934
C	6.668773 -1.694920 4.746684
C	7.023390 8.394971 -2.197750
C	6.647487 -2.186904 -4.822766
H	-3.044027 -3.627117 -0.643724
H	-8.412597 0.564024 8.335566
H	-2.580934 2.316245 -3.242077
H	-10.199117 -5.949440 -4.071823
H	-9.681951 6.478342 -3.375457
H	-2.165422 1.646862 3.386755
H	6.807044 -5.461947 -3.305756
H	3.238532 -2.604799 3.416156
H	3.041826 4.502109 -0.334676
H	7.698830 -1.527513 2.275938
H	8.829667 7.378011 -0.492964
H	4.090615 -1.958432 -3.992237
H	-2.883828 -1.167960 2.882762
H	-9.063620 -1.446201 4.600594
H	-3.363456 -1.902894 -3.127282
H	-9.651532 -1.690204 -4.463652
H	-9.634038 4.225154 0.275442
H	-3.491860 3.036919 -0.453944
H	3.243120 -7.698580 -2.344234
H	4.105618 -6.842873 3.718533
H	6.149307 6.047374 2.288613
H	6.433411 0.876725 5.620973
H	5.924184 6.199944 -3.455131
H	7.758195 0.279521 -4.512236
H	-6.620393 -2.960352 1.693497
H	-5.043389 -0.663895 5.884928
H	-6.607734 0.864038 -3.788377
H	-6.317895 -4.164585 -3.372407
H	-5.911764 5.295806 -1.580441
H	-6.234969 3.023582 2.855124
H	5.964787 -6.546575 0.784666
H	2.688267 -5.162338 0.018882
H	4.325788 2.232070 3.070324
H	7.574856 2.770968 1.924125
H	8.182011 3.184748 -1.407191
H	4.292408 2.122001 -2.728765
H	1.670855 -3.737443 -2.829962
H	1.711061 -0.251310 4.065231
H	1.563168 3.922112 -2.557739
H	-0.068697 -3.682405 -3.071290
H	-0.000562 0.048370 4.100689
H	-0.169460 3.928776 -2.563746
N	-5.324953 -1.455160 3.626446
N	-6.559117 -1.672004 3.882118
N	-5.879464 -1.804780 -3.622653
N	-7.129622 -1.613021 -3.810526
N	-7.008318 3.959414 0.474791
N	-5.797080 3.717938 0.154884
N	3.700018 -7.932741 0.250933
N	3.341364 -7.505249 1.387317
N	6.137116 4.188009 3.981509
N	6.767041 3.214726 4.490868
N	6.247729 3.588062 -3.174652
N	6.887060 2.495152 -3.362400
O	-6.963117 -3.941915 -0.689541
O	-4.450996 0.924452 7.809090
O	-6.424679 3.344957 -3.819766
O	-6.518975 -6.639656 -2.690512
O	-5.657273 6.335744 -3.851871
O	-5.713075 2.225642 5.173914
O	8.390411 -5.845647 0.368050
O	2.050910 -2.744513 -0.322970
O	2.483285 1.159053 1.575203
O	8.684841 1.424309 -0.131799
O	9.616395 3.652841 0.722337
O	2.265097 1.184476 -2.307385
O	-5.060657 -5.102020 -1.198604
O	-5.939066 0.788048 9.468230
O	-4.317079 4.134613 -3.440745
O	-8.411220 -7.565635 -3.534070
O	-7.430618 7.528063 -4.500169
O	-3.588416 1.440935 5.437697
O	8.469068 -4.567493 -1.479275
O	2.025614 -1.602451 1.639295
O	1.760413 2.632737 0.013142
O	7.631015 -0.550147 -0.127479
O	10.197159 5.838910 0.845741
O	2.072326 -1.058050 -2.661244
O	-0.839742 -1.230740 1.678982
O	-11.088400 -0.888924 5.805038
O	-0.994387 -1.216001 -2.555936
O	-11.888064 -2.421635 -4.958745
O	-11.845229 4.785566 -0.529624
O	-1.079368 2.341105 -0.345592
O	4.729652 -5.449581 -5.166019
O	4.992699 -5.348603 5.776246
O	5.317179 7.736160 0.393851
O	6.057824 -1.479865 5.925612
O	5.730397 8.679196 -2.537151
O	7.880112 -1.971531 -5.349985
O	-0.803928 -2.530414 -0.185854
O	-10.792708 0.139527 7.832133
O	-0.650140 1.015135 -2.730671
O	-12.276966 -4.672686 -4.777409
O	-11.923276 6.025444 -2.455086
O	-0.457964 1.528346 1.681659
O	3.642652 -7.384413 -4.784160
O	4.175300 -3.274924 5.657049
O	4.259751 6.628533 -1.217796
O	6.821829 -2.846658 4.280354
O	7.877561 9.274549 -2.090825
O	6.162786 -3.331442 -4.749389
O	0.625649 -0.056237 -0.410825
O	0.686142 -3.386757 -2.542104
O	0.844074 -0.024182 3.557743
O	0.697805 3.449213 -2.368920
H	-3.887810 1.288964 6.403409
H	-6.803842 0.417441 9.733225
H	-12.043713 -0.820545 6.013528
H	-5.622928 -5.692066 -1.806148
H	-8.012281 -8.410275 -3.235126
H	-12.832687 -2.378575 -5.216396
H	-4.765038 5.031849 -3.601469
H	-8.343248 7.789135 -4.269209
H	-12.822767 4.847890 -0.564449
H	5.539856 -2.275391 6.234498
H	5.194282 -6.160148 5.272877
H	5.346247 -4.729167 -4.861231
H	8.323192 -2.802035 -5.622081
H	8.096581 -6.734393 0.650602
H	10.796272 5.540285 1.563135
H	5.065268 8.022020 -2.213362
H	5.514999 7.785621 1.348946
H	9.075527 2.227554 0.348396
H	5.714893 -2.858731 -2.016166
H	4.655925 -2.840627 -0.806889
O	4.802244 -3.159657 -1.725718
H	-2.117115 0.532328 5.115762
H	-1.616013 -1.009248 5.112503
O	-1.387903 -0.094841 4.883584
H	3.194466 -4.291573 -4.027009
H	3.719326 -3.684097 -2.528183
O	2.942335 -4.060397 -3.118505
H	3.370132 5.400598 -2.285408
H	3.762982 4.164948 -3.236278
O	3.041903 4.593851 -2.739733
H	6.188974 -1.569654 0.347414
H	5.939398 -2.947993 1.155229
O	5.490194 -2.136079 0.754722
H	-1.775535 3.688670 -1.446867
H	-2.545737 4.343337 -2.737030
O	-1.696398 4.238557 -2.256564
H	3.779270 -0.531537 3.808838
H	3.331124 -1.196078 5.270939
O	3.088011 -0.587893 4.553796
H	-7.852419 -0.893062 -1.488205
H	-7.350799 -2.203513 -0.677620
O	-7.302268 -1.218757 -0.756369
H	-5.858580 -0.437187 -0.481288
H	-4.992931 0.392806 0.599344
O	-4.991487 0.023725 -0.298963
H	6.952998 -3.670288 2.864684
H	7.648883 -4.482796 1.604177
O	6.869760 -3.995145 1.930584
H	7.884886 -3.054338 -2.050089
H	7.524887 -1.522180 -1.637944
O	7.258228 -2.305648 -2.168562
H	4.823745 -1.063419 1.860307
H	3.792188 0.201688 2.007383
O	4.507068 -0.319710 2.450808
 
