XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Fe	-0.813193 -1.199562 -1.292954
Fe	-0.634959 0.170304 1.789254
Fe	-0.495429 2.180434 -0.945381
C	4.326880 -4.027668 -0.031295
C	7.347243 -1.323831 6.625639
C	4.832917 1.662800 -3.512281
C	6.967527 -5.822761 -4.186310
C	8.196150 5.591423 -2.668408
C	4.760558 1.761956 3.201770
C	-9.176705 -7.106309 -1.755194
C	-3.281064 -3.278276 1.632676
C	-3.566810 3.411123 1.889505
C	-7.059765 -0.609028 1.551864
C	-7.303652 6.981012 -0.319014
C	-4.079728 1.008692 -3.039903
C	3.038098 -3.481480 -0.123972
C	8.735743 -1.513355 6.697411
C	3.470869 1.695108 -3.181597
C	8.339945 -5.910868 -4.472812
C	9.591283 5.449437 -2.621393
C	3.387320 1.724820 2.916641
C	-9.737990 -6.252737 -2.721964
C	-3.200666 -3.643864 2.986563
C	-3.622225 4.781786 1.601625
C	-7.056615 -1.755539 2.356582
C	-6.421891 8.080122 -0.383497
C	-4.892455 -0.048499 -3.473223
C	2.607527 -2.554936 0.837095
C	9.410851 -2.132978 5.634546
C	2.773699 0.491142 -2.994110
C	9.097518 -4.737065 -4.589241
C	10.181269 4.696359 -1.594974
C	2.916250 2.258055 1.706935
C	-9.179715 -4.989995 -2.959606
C	-4.051845 -4.629743 3.495300
C	-4.653757 5.568770 2.137781
C	-6.916735 -1.621011 3.748117
C	-5.424472 8.109529 -1.366510
C	-6.235720 0.202977 -3.783102
C	3.454558 -2.189243 1.893462
C	8.711130 -2.553544 4.494524
C	3.432017 -0.739157 -3.149529
C	8.492972 -3.482215 -4.419973
C	9.386249 4.075194 -0.621782
C	3.811830 2.839600 0.795456
C	-8.086447 -4.551900 -2.196458
C	-4.961488 -5.270671 2.640895
C	-5.646340 4.964925 2.918746
C	-6.871380 -0.351800 4.336733
C	-5.285183 7.031281 -2.248939
C	-6.779983 1.487843 -3.643317
C	4.736410 -2.743121 1.984374
C	7.328986 -2.336751 4.420236
C	4.790526 -0.763883 -3.486334
C	7.122288 -3.406087 -4.135184
C	7.992392 4.203440 -0.689192
C	5.179114 2.879937 1.089475
C	-7.553700 -5.392750 -1.210933
C	-5.061207 -4.877968 1.299575
C	-5.627850 3.576808 3.156022
C	-6.896541 0.798261 3.532340
C	-6.132198 5.919369 -2.142567
C	-5.954698 2.537466 -3.220063
C	5.183864 -3.659822 1.014585
C	6.647449 -1.735797 5.487489
C	5.498793 0.440189 -3.661257
C	6.354741 -4.575706 -4.027921
C	7.398786 4.967628 -1.703661
C	5.661068 2.332889 2.293279
C	-8.088884 -6.674954 -0.988082
C	-4.211312 -3.888613 0.781545
C	-4.559683 2.801254 2.677081
C	-6.965295 0.670225 2.131105
C	-7.184783 5.910564 -1.211729
C	-4.603079 2.301644 -2.936945
C	4.817317 -5.012618 -1.034242
C	6.567509 -0.640323 7.693250
C	5.608464 2.919184 -3.711189
C	6.141184 -7.031130 -4.018782
C	7.500871 6.336878 -3.753046
C	5.304424 1.203260 4.471148
C	-9.823872 -8.443624 -1.552317
C	-2.416870 -2.200268 1.117802
C	-2.446443 2.592628 1.362025
C	-7.194011 -0.757859 0.062329
C	-8.255064 6.869472 0.803973
C	-2.719625 0.783486 -2.516442
C	1.272874 -1.935007 0.742534
C	10.876691 -2.314998 5.767112
C	1.360717 0.514125 -2.572991
C	10.543176 -4.870069 -4.892448
C	11.659887 4.583482 -1.589982
C	1.492151 2.160967 1.339370
C	-9.819533 -4.120905 -3.994391
C	-3.991872 -4.909093 4.965702
C	-4.603591 7.045075 1.910554
C	-6.828689 -2.835211 4.582546
C	-4.450808 9.251637 -1.477586
C	-7.101303 -0.940435 -4.127944
H	2.385005 -3.779772 -0.935233
H	9.339500 -1.171040 7.535715
H	2.967540 2.647622 -3.067545
H	8.820816 -6.875186 -4.600640
H	10.255172 5.870831 -3.373711
H	2.703542 1.278518 3.628708
H	-10.613301 -6.574244 -3.279838
H	-2.485564 -3.163339 3.645052
H	-2.849169 5.252071 1.004022
H	-7.167516 -2.737979 1.907811
H	-6.508804 8.896269 0.326925
H	-4.513898 -1.064099 -3.516561
H	3.125149 -1.482540 2.647322
H	9.231774 -3.030736 3.671709
H	2.898507 -1.672924 -3.007805
H	9.076270 -2.572243 -4.507464
H	9.839316 3.490759 0.171237
H	3.454187 3.255336 -0.140411
H	-7.656926 -3.558886 -2.293771
H	-5.629408 -6.052479 2.988222
H	-6.431323 5.540065 3.401146
H	-6.849277 -0.245396 5.415744
H	-4.490639 7.028558 -2.988789
H	-7.836961 1.655062 -3.818809
H	6.178415 -4.091155 1.076686
H	5.573573 -1.603963 5.416289
H	6.554097 0.426532 -3.915511
H	5.291966 -4.489003 -3.832065
H	6.319014 5.068288 -1.722664
H	6.721203 2.356072 2.526384
H	-7.664036 -7.270376 -0.184067
H	-4.296787 -3.586374 -0.256657
H	-4.469799 1.748200 2.920062
H	-7.000636 1.549007 1.492868
H	-7.835111 5.044545 -1.144370
H	-3.982645 3.107939 -2.564371
H	-1.624252 -2.877382 -3.259146
H	-0.032053 0.595046 4.389461
H	-0.740091 4.876012 -1.380551
H	-0.401424 -3.621771 -2.469953
H	-1.058463 -0.678709 4.353235
H	0.239059 4.247799 -2.525360
N	5.475120 -2.319538 3.122524
N	6.669610 -2.759610 3.225636
N	5.353249 -2.064347 -3.631871
N	6.584349 -2.096013 -3.972541
N	7.238828 3.524397 0.315536
N	5.980099 3.513722 0.099091
N	-6.482680 -4.832158 -0.463568
N	-6.102556 -5.505029 0.554147
N	-6.658747 3.173772 4.086717
N	-7.118408 2.012773 4.283096
N	-5.717354 4.754749 -2.842994
N	-6.549207 3.785928 -2.875621
O	5.982909 -5.444339 -1.048934
O	5.450622 -0.134974 7.494450
O	6.839552 2.932701 -3.888890
O	4.957286 -7.042075 -3.614208
O	6.312026 6.139286 -4.051628
O	6.522163 1.153752 4.719029
O	-9.056005 -9.423164 -0.955070
O	-2.341342 -2.006189 -0.160845
O	-2.305877 1.387051 1.839215
O	-6.470517 0.132009 -0.668599
O	-8.005408 7.241645 1.977504
O	-2.065008 1.809343 -2.094483
O	3.867831 -5.386146 -1.927815
O	7.092268 -0.570398 8.944523
O	4.840267 4.032273 -3.677153
O	6.776439 -8.181433 -4.351359
O	8.192041 7.280480 -4.443986
O	4.346238 0.760613 5.318512
O	-10.980167 -8.686316 -1.885352
O	-1.803717 -1.445359 1.969253
O	-1.692611 3.080849 0.445296
O	-7.914943 -1.612585 -0.465755
O	-9.417872 6.258457 0.496868
O	-2.257789 -0.427885 -2.435431
O	0.952996 -1.054143 1.628829
O	11.435326 -2.915600 4.668144
O	0.745607 -0.606979 -2.400944
O	11.174543 -3.652513 -4.983344
O	12.127241 3.814172 -0.555013
O	1.131866 2.578729 0.179410
O	-9.016048 -3.127021 -4.515363
O	-5.161667 -5.339736 5.544345
O	-5.560349 7.829994 2.420553
O	-6.448401 -2.578220 5.864385
O	-3.921116 9.697137 -0.308160
O	-8.360675 -0.600375 -4.454579
O	0.479347 -2.280112 -0.223417
O	11.538770 -1.971944 6.754884
O	0.793027 1.659162 -2.358091
O	11.136650 -5.943131 -5.050611
O	12.406619 5.120355 -2.418011
O	0.646408 1.623851 2.172440
O	-10.979647 -4.246952 -4.373849
O	-2.982112 -4.716852 5.644664
O	-3.657142 7.557364 1.273772
O	-7.024223 -3.995328 4.163104
O	-4.151043 9.741968 -2.568830
O	-6.695010 -2.132515 -4.096884
O	-0.646972 0.379203 -0.154472
O	-0.980146 -2.845327 -2.533504
O	-0.616757 0.029740 3.858251
O	-0.333411 4.080125 -1.758623
H	4.726102 0.422430 6.196059
H	7.916642 -1.075510 9.086585
H	12.402166 -3.036509 4.774970
H	4.213303 -6.062451 -2.598232
H	6.215906 -8.973232 -4.208553
H	12.126194 -3.758239 -5.192607
H	5.366812 4.881572 -3.850701
H	9.083262 7.487463 -4.100577
H	13.105779 3.757360 -0.561796
H	-6.316681 -3.388225 6.407015
H	-5.964226 -5.226990 4.969160
H	-8.028608 -3.153773 -4.335028
H	-8.952620 -1.393735 -4.618723
H	-8.103298 -9.217741 -0.896370
H	-10.017874 6.168376 1.269208
H	-3.879599 9.022535 0.431252
H	-6.537609 7.548937 2.423837
H	-5.542953 0.320499 -0.279654
H	-3.552565 0.505615 0.869342
H	-3.624232 -0.572963 -0.322731
O	-4.102591 0.145907 0.139419
 
