XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Fe	-0.734619 -1.595528 -0.739781
Fe	-0.533987 0.317999 2.031481
Fe	-0.691074 1.795757 -1.024704
C	4.675368 -3.757053 0.718422
C	7.724738 0.343108 6.602917
C	4.541976 1.193707 -3.778258
C	7.229731 -6.122186 -3.221935
C	7.625203 5.424157 -3.830362
C	4.742542 2.536078 2.824500
C	-8.385404 -4.608970 -2.020639
C	-3.065965 -3.176628 2.562227
C	-3.706175 3.296227 1.752717
C	-7.077511 -0.789440 2.300885
C	-7.768537 6.059669 -0.872840
C	-4.167315 0.015627 -2.883683
C	3.342509 -3.335406 0.602363
C	9.126024 0.275414 6.632960
C	3.198712 1.194040 -3.377280
C	8.584096 -6.167074 -3.592164
C	9.027628 5.380993 -3.836738
C	3.365246 2.353277 2.629628
C	-7.895514 -5.191837 -3.203949
C	-3.089217 -3.402298 3.944820
C	-3.898499 4.579579 1.221748
C	-7.119219 -1.816770 3.251933
C	-7.007952 7.213592 -1.153053
C	-4.816932 -1.095736 -3.447303
C	2.876403 -2.282922 1.404217
C	9.808605 -0.476880 5.664693
C	2.605391 -0.000610 -2.939335
C	9.232459 -4.987078 -3.982695
C	9.714554 4.868475 -2.725813
C	2.801894 2.621248 1.372368
C	-6.694082 -5.911440 -3.200075
C	-4.043232 -4.279429 4.488758
C	-4.942981 5.385803 1.702082
C	-6.937153 -1.505819 4.607392
C	-6.049806 7.180235 -2.174512
C	-6.124618 -0.947910 -3.938149
C	3.733250 -1.667007 2.328016
C	9.102685 -1.151896 4.658534
C	3.347329 -1.192576 -2.915048
C	8.536939 -3.768675 -4.003780
C	9.009503 4.389013 -1.613215
C	3.609256 3.083543 0.320744
C	-5.979994 -6.061506 -2.010635
C	-4.989338 -4.905142 3.655930
C	-5.807230 4.886125 2.683005
C	-6.809506 -0.174684 5.015880
C	-5.827592 5.991861 -2.879350
C	-6.804678 0.275038 -3.816641
C	5.059923 -2.096856 2.443661
C	7.705409 -1.057417 4.620783
C	4.686495 -1.186333 -3.322669
C	7.184909 -3.735903 -3.634209
C	7.608384 4.415098 -1.624355
C	4.981110 3.268662 0.523606
C	-6.463237 -5.472742 -0.832381
C	-4.948016 -4.678191 2.273408
C	-5.650646 3.575844 3.172953
C	-6.793925 0.859707 4.065720
C	-6.559336 4.837714 -2.565838
C	-6.135717 1.380167 -3.278745
C	5.541918 -3.139679 1.630191
C	7.018242 -0.323430 5.597288
C	5.291383 0.011319 -3.749168
C	6.525819 -4.914129 -3.251731
C	6.917478 4.939909 -2.725653
C	5.555752 2.988109 1.777278
C	-7.678386 -4.762626 -0.822671
C	-3.972409 -3.836850 1.728356
C	-4.571344 2.790634 2.739005
C	-6.898886 0.549538 2.693381
C	-7.573934 4.876262 -1.595662
C	-4.815595 1.254892 -2.833014
C	5.201997 -4.871823 -0.116956
C	6.932019 1.150646 7.569437
C	5.209065 2.443018 -4.240257
C	6.519247 -7.331493 -2.769772
C	6.831860 5.912485 -4.991350
C	5.383122 2.262511 4.141324
C	-9.628353 -3.778103 -2.114287
C	-2.175431 -2.188822 1.927615
C	-2.572752 2.461468 1.279687
C	-7.301329 -1.151066 0.864747
C	-8.666492 6.044955 0.297816
C	-2.831777 -0.045854 -2.255558
C	1.491678 -1.793952 1.274272
C	11.288620 -0.520446 5.748849
C	1.217166 0.004256 -2.444578
C	10.662437 -5.073658 -4.366038
C	11.196249 4.851100 -2.783568
C	1.375009 2.361899 1.109939
C	-6.109898 -6.462028 -4.469298
C	-3.996438 -4.483431 5.976155
C	-5.041613 6.791568 1.205818
C	-6.899501 -2.610010 5.585473
C	-5.207384 8.379854 -2.515451
C	-6.812909 -2.108780 -4.574960
H	2.683492 -3.826014 -0.103877
H	9.731412 0.810822 7.361882
H	2.630028 2.115806 -3.402446
H	9.134569 -7.102058 -3.575351
H	9.625911 5.697059 -4.689059
H	2.749692 2.000600 3.448445
H	-8.441089 -5.057785 -4.131590
H	-2.384284 -2.909393 4.606033
H	-3.219982 4.974272 0.473560
H	-7.298250 -2.843889 2.947311
H	-7.158119 8.122701 -0.579256
H	-4.331471 -2.064579 -3.508308
H	3.377767 -0.860878 2.960471
H	9.629083 -1.731839 3.908616
H	2.893616 -2.119354 -2.580293
H	9.035569 -2.853580 -4.303594
H	9.537533 3.990301 -0.754188
H	3.180045 3.294133 -0.652955
H	-5.035054 -6.595689 -2.000789
H	-5.754561 -5.567385 4.047036
H	-6.586404 5.497677 3.128281
H	-6.759500 0.078241 6.069368
H	-5.060344 5.945540 -3.646100
H	-7.834441 0.351921 -4.148114
H	6.571057 -3.476253 1.711821
H	5.935148 -0.288719 5.561480
H	6.331660 0.022510 -4.059319
H	5.473656 -4.866589 -2.994659
H	5.833406 4.966658 -2.702456
H	6.620141 3.125726 1.941300
H	-8.010090 -4.311332 0.106512
H	-3.953707 -3.664097 0.659029
H	-4.371551 1.814574 3.168868
H	-6.906435 1.335577 1.943250
H	-8.136961 3.976650 -1.368495
H	-4.309440 2.110128 -2.402272
H	-0.252117 -4.203583 -1.375434
H	-0.773047 -0.089954 4.701915
H	-1.192408 4.336469 -1.941737
H	-1.511959 -3.686886 -2.277833
H	0.125834 1.262709 4.484106
H	-0.223981 3.569547 -3.007771
N	5.806934 -1.417505 3.443856
N	7.036901 -1.741414 3.559558
N	5.341428 -2.450295 -3.267859
N	6.551493 -2.459783 -3.678076
N	6.951092 3.887242 -0.472152
N	5.687789 3.758979 -0.609809
N	-5.542186 -5.416827 0.239945
N	-5.985480 -5.142137 1.407633
N	-6.528531 3.289280 4.280755
N	-6.928000 2.160559 4.685249
N	-6.061390 3.622876 -3.107180
N	-6.832757 2.605861 -3.060047
O	6.399778 -5.204231 -0.129593
O	5.768532 1.522088 7.343883
O	6.426302 2.507919 -4.488130
O	5.370233 -7.347069 -2.275545
O	5.648800 5.588586 -5.183285
O	6.609890 2.350394 4.325529
O	-9.881311 -2.878972 -1.159804
O	-2.132232 -2.171130 0.628746
O	-2.332816 1.351491 1.924555
O	-6.530047 -0.566223 -0.052437
O	-8.429987 6.645269 1.375749
O	-2.267947 1.079976 -1.973437
O	4.244936 -5.480823 -0.858796
O	7.498024 1.492562 8.756393
O	4.359732 3.489523 -4.358677
O	7.223750 -8.477321 -2.936633
O	7.422745 6.755691 -5.877638
O	4.501392 1.913376 5.107338
O	-10.413880 -3.897832 -3.079166
O	-1.544865 -1.326281 2.648179
O	-1.908683 2.838349 0.249781
O	-8.189132 -1.973866 0.564056
O	-9.759116 5.265121 0.157949
O	-2.296401 -1.189199 -1.955197
O	1.132199 -0.795854 2.009876
O	11.852091 -1.269594 4.748039
O	0.695451 -1.106212 -2.043906
O	11.182735 -3.854785 -4.731182
O	11.762456 4.315872 -1.654679
O	0.930140 2.542655 -0.080759
O	-6.274437 -5.677249 -5.565723
O	-5.125764 -4.961539 6.588188
O	-6.056413 7.565476 1.612959
O	-6.511656 -2.217656 6.826832
O	-4.695811 9.067218 -1.460848
O	-8.059164 -1.856552 -4.930614
O	0.695125 -2.364813 0.425686
O	11.957777 0.047709 6.621342
O	0.575728 1.129883 -2.396222
O	11.333101 -6.112370 -4.366108
O	11.865589 5.272249 -3.735450
O	0.612962 1.921047 2.072323
O	-5.512070 -7.542089 -4.504718
O	-2.994345 -4.212838 6.641808
O	-4.171301 7.259526 0.440688
O	-7.138247 -3.801128 5.297780
O	-4.993658 8.707373 -3.685061
O	-6.218937 -3.206550 -4.735102
O	-0.620339 0.174759 0.087832
O	-0.851952 -3.473510 -1.597991
O	-0.431368 0.575767 4.083116
O	-0.737830 3.514510 -2.185087
H	4.945158 1.772339 6.008411
H	8.368448 1.088983 8.941853
H	12.829102 -1.295872 4.822611
H	4.610166 -6.246471 -1.413157
H	6.739923 -9.264980 -2.609260
H	12.124932 -3.931818 -4.989869
H	4.810972 4.327038 -4.709787
H	8.310705 7.077684 -5.626875
H	12.741289 4.319415 -1.706395
H	-6.399371 -2.963815 7.457577
H	-5.955069 -4.928098 6.045536
H	-6.400384 -4.702540 -5.353447
H	-8.713318 -2.629143 -5.286365
H	-9.157488 -2.593011 -0.521354
H	-10.326378 5.255070 0.959508
H	-4.562186 8.534364 -0.623595
H	-6.998289 7.192579 1.702204
H	-5.567618 -0.300575 0.246580
H	-10.181033 -3.791508 -4.650676
H	-10.117469 -3.813331 -6.322357
O	-9.683478 -3.570168 -5.493137
H	-3.602800 -1.006967 0.218953
H	-3.620778 0.279263 1.179003
O	-4.156746 -0.278181 0.571946
 
