XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Fe	0.155741 -1.476001 -1.978149
Fe	0.456772 -0.521359 1.241779
Fe	0.338851 1.882288 -1.313475
C	-5.216800 -3.787743 -0.307795
C	-7.061476 -1.427929 6.878749
C	-5.253584 2.132664 -3.392896
C	-8.327026 -4.987196 -4.348006
C	-8.085503 6.172230 -1.741253
C	-4.412882 1.565856 3.382637
C	9.955235 -4.694567 -0.443971
C	2.580117 -4.145170 0.493667
C	3.490505 2.514259 1.627617
C	7.740833 -0.129979 1.248996
C	8.190805 5.240043 0.378077
C	3.764198 0.529281 -3.312267
C	-3.901613 -3.348160 -0.525810
C	-8.442678 -1.448025 7.125194
C	-3.869209 2.007264 -3.211028
C	-9.713855 -4.871885 -4.539573
C	-9.475351 6.112124 -1.559504
C	-3.085039 1.422913 2.948319
C	10.440363 -4.195593 -1.663598
C	2.458765 -4.530976 1.840458
C	3.509238 3.880805 1.334371
C	7.621499 -1.492412 1.563977
C	7.889864 6.608424 0.503893
C	4.602661 -0.456779 -3.856710
C	-3.274165 -2.540565 0.433333
C	-9.325010 -1.864844 6.116470
C	-3.280423 0.732641 -3.215367
C	-10.306821 -3.601872 -4.544251
C	-10.012385 5.291315 -0.556504
C	-2.687194 2.014476 1.739217
C	9.555432 -3.945154 -2.728504
C	3.433750 -5.358548 2.409914
C	4.375885 4.740035 2.016963
C	7.134753 -1.876018 2.818654
C	6.828514 7.151666 -0.234680
C	5.959460 -0.160829 -4.067720
C	-3.947458 -2.190450 1.611078
C	-8.839248 -2.248883 4.858076
C	-4.071045 -0.411417 -3.406966
C	-9.523314 -2.453222 -4.357823
C	-9.169934 4.524441 0.259836
C	-3.606117 2.752904 0.976378
C	8.180848 -4.182019 -2.568154
C	4.541739 -5.760049 1.651514
C	5.231772 4.216113 2.998211
C	6.793967 -0.909296 3.771178
C	6.096585 6.349328 -1.125374
C	6.486791 1.077562 -3.680317
C	-5.258367 -2.634201 1.823694
C	-7.461319 -2.199203 4.611640
C	-5.453671 -0.277791 -3.590095
C	-8.139120 -2.579072 -4.171947
C	-7.783971 4.572515 0.057021
C	-4.927625 2.889651 1.415350
C	7.722729 -4.734625 -1.369694
C	4.661320 -5.341206 0.321880
C	5.239114 2.837454 3.264043
C	6.914630 0.447452 3.451346
C	6.433036 4.998535 -1.272882
C	5.645292 2.039677 -3.101574
C	-5.906316 -3.426804 0.857609
C	-6.575022 -1.804071 5.622997
C	-6.050087 0.997196 -3.577978
C	-7.536090 -3.845979 -4.174922
C	-7.240938 5.399762 -0.936561
C	-5.337705 2.290695 2.620491
C	8.603749 -5.013293 -0.314232
C	3.653248 -4.572739 -0.287034
C	4.351195 1.973121 2.591928
C	7.400156 0.846550 2.195344
C	7.476540 4.441667 -0.522282
C	4.278230 1.778763 -2.946631
C	-5.905971 -4.655699 -1.301151
C	-6.064517 -0.964990 7.882049
C	-5.915285 3.466947 -3.381579
C	-7.672245 -6.306132 -4.296587
C	-7.456853 6.991602 -2.812901
C	-4.887147 0.966578 4.660819
C	10.889010 -4.814904 0.726826
C	1.679985 -3.079576 -0.012041
C	2.484558 1.691107 0.897506
C	8.113283 0.245858 -0.148467
C	9.220747 4.581429 1.204420
C	2.331336 0.297042 -2.996670
C	-1.896033 -2.050468 0.216669
C	-10.772863 -1.874989 6.434657
C	-1.834664 0.599941 -2.938513
C	-11.773314 -3.519651 -4.747490
C	-11.486888 5.267962 -0.404927
C	-1.322296 1.824106 1.209083
C	10.123261 -3.322534 -3.962220
C	3.445774 -5.646492 3.868892
C	4.339970 6.172871 1.638900
C	6.932447 -3.319521 3.102911
C	6.495524 8.605556 -0.049876
C	6.872863 -1.192653 -4.606953
H	-3.373676 -3.640045 -1.426312
H	-8.884393 -1.122783 8.065190
H	-3.261832 2.891769 -3.059826
H	-10.331151 -5.753472 -4.677703
H	-10.178263 6.650488 -2.192187
H	-2.378867 0.854476 3.542696
H	11.496298 -3.963598 -1.772061
H	1.665038 -4.084925 2.432355
H	2.819886 4.254396 0.589526
H	7.884598 -2.246335 0.829860
H	8.456744 7.245550 1.175210
H	4.212338 -1.441861 -4.092319
H	-3.459115 -1.584274 2.366275
H	-9.520179 -2.568612 4.077126
H	-3.624851 -1.400343 -3.399012
H	-9.977824 -1.468688 -4.356242
H	-9.580746 3.888779 1.036256
H	-3.300176 3.213055 0.042819
H	7.438848 -3.920964 -3.317517
H	5.355716 -6.324504 2.096348
H	5.914475 4.830220 3.582033
H	6.444021 -1.202739 4.754830
H	5.290998 6.774902 -1.715933
H	7.548526 1.276650 -3.769832
H	-6.923384 -3.772783 1.015239
H	-5.510913 -1.802365 5.415664
H	-7.122041 1.103808 -3.710729
H	-6.461409 -3.915696 -4.048615
H	-6.164041 5.432313 -1.064680
H	-6.361018 2.391779 2.968475
H	8.187073 -5.418122 0.600339
H	3.746743 -4.232257 -1.313135
H	4.303543 0.911464 2.819298
H	7.506352 1.903598 1.969472
H	7.714352 3.393357 -0.664721
H	3.612489 2.499392 -2.487725
H	-0.747364 -2.795515 -4.171793
H	1.922579 -1.364627 3.341228
H	1.569690 4.274353 -1.826242
H	0.443541 -3.702838 -3.501089
H	0.621728 -0.380092 3.879051
H	0.038540 4.256349 -2.516651
N	-5.804114 -2.246375 3.076326
N	-7.017463 -2.572998 3.305462
N	-6.169883 -1.496554 -3.774579
N	-7.423517 -1.361597 -3.982786
N	-6.990509 3.748442 0.911137
N	-5.762273 3.672066 0.568798
N	6.318749 -4.765998 -1.134312
N	5.956659 -5.571180 -0.212756
N	6.033830 2.459402 4.414729
N	6.683471 1.379170 4.528072
N	5.632241 4.137097 -2.094839
N	6.311146 3.150927 -2.544535
O	-7.109811 -4.958761 -1.226786
O	-4.914443 -0.609692 7.578724
O	-7.150635 3.611474 -3.422745
O	-6.480241 -6.505555 -3.974676
O	-6.328962 6.753929 -3.272932
O	-6.067468 1.047085 5.046710
O	10.317006 -4.792504 1.970291
O	1.445179 -2.942313 -1.263565
O	2.328250 0.449930 1.210667
O	8.727592 1.416004 -0.372234
O	9.421072 3.344691 1.247611
O	1.667735 1.351832 -2.665748
O	-5.086395 -5.082554 -2.294199
O	-6.422166 -0.936466 9.194254
O	-5.039450 4.495546 -3.317465
O	-8.484066 -7.336613 -4.641453
O	-8.144971 8.055969 -3.305560
O	-3.913783 0.334137 5.356659
O	12.109138 -4.900827 0.591843
O	1.213293 -2.295804 0.895970
O	1.814119 2.300037 -0.004492
O	7.804752 -0.487507 -1.111757
O	9.937787 5.433748 1.971696
O	1.827170 -0.882027 -3.018155
O	-1.365385 -1.334733 1.153340
O	-11.544054 -2.283408 5.376305
O	-1.276850 -0.564012 -3.046305
O	-12.233937 -2.224559 -4.732024
O	-11.902854 4.421295 0.591345
O	-1.043150 2.345028 0.067889
O	9.237075 -3.054841 -5.002376
O	2.268008 -5.936951 4.477376
O	4.948644 7.093581 2.427119
O	5.962162 -3.523919 4.014509
O	5.175685 8.936887 -0.182825
O	8.052845 -0.687664 -5.019833
O	-1.297290 -2.352077 -0.884558
O	-11.252988 -1.556757 7.530519
O	-1.191780 1.653160 -2.562625
O	-12.520254 -4.490861 -4.915080
O	-12.273700 5.934650 -1.089470
O	-0.457531 1.118027 1.878151
O	11.297456 -2.992081 -4.085168
O	4.487928 -5.589223 4.543326
O	3.807748 6.581482 0.585503
O	7.556982 -4.235166 2.528017
O	7.357806 9.449649 0.189353
O	6.591761 -2.414728 -4.653281
O	0.307684 -0.050601 -0.703879
O	-0.111348 -2.909244 -3.448422
O	0.974377 -0.924881 3.157832
O	0.652938 3.810141 -1.913284
H	-4.242669 -0.031476 6.241004
H	-7.294740 -1.324061 9.401742
H	-12.496695 -2.291226 5.606789
H	-5.558172 -5.679676 -2.960405
H	-8.032706 -8.204442 -4.573840
H	-13.202857 -2.188648 -4.874962
H	-5.490818 5.401940 -3.334484
H	-8.971853 8.276102 -2.833497
H	-12.878893 4.424479 0.681006
H	5.671399 -4.469066 4.215825
H	1.520198 -6.091589 3.865969
H	8.316861 -3.401269 -4.925647
H	8.719790 -1.392002 -5.263084
H	9.354160 -4.584037 2.044894
H	10.632937 4.984327 2.498739
H	4.540168 8.203948 0.013435
H	5.250705 6.797386 3.307435
H	9.051258 2.000553 0.378133
H	3.797449 4.615758 -1.968919
H	3.032576 5.664123 -1.000478
O	2.912930 4.953649 -1.664386
H	6.441673 -1.546311 -1.060335
H	5.742556 -3.029544 -1.179164
O	5.650981 -2.103065 -0.845671
H	3.776975 -1.803538 2.490317
H	3.764951 -2.264652 4.103611
O	3.245349 -1.884513 3.378444
H	3.641498 -0.685895 0.947798
H	4.835157 -1.720225 0.394772
O	4.284755 -1.388074 1.182737
 
