XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Fe	-0.510311 1.230129 -1.069436
Fe	-0.320522 -0.392932 1.962039
Fe	-0.253230 -2.196943 -0.958290
C	4.672543 3.800929 0.312390
C	7.820601 0.531803 6.650532
C	5.006041 -1.618094 -3.566139
C	7.402433 5.814207 -3.673501
C	8.252577 -5.683516 -3.135210
C	5.067899 -2.211661 3.084988
C	-7.671891 8.112424 -1.714216
C	-2.952449 3.041540 1.870755
C	-3.399067 -3.566368 1.625729
C	-7.551872 -0.793584 1.641315
C	-8.717118 -5.492695 -0.793259
C	-3.769027 -0.641682 -3.003441
C	3.363926 3.297983 0.225190
C	9.215603 0.676704 6.690053
C	3.647508 -1.606602 -3.213466
C	8.781165 5.898341 -3.927616
C	9.651626 -5.578719 -3.131294
C	3.689688 -2.121364 2.828570
C	-8.068997 7.533427 -2.931431
C	-3.123753 3.115226 3.253308
C	-3.560230 -4.690582 0.807326
C	-7.487633 0.432753 2.313882
C	-8.418429 -6.856413 -0.966190
C	-4.259855 0.566603 -3.500947
C	2.938980 2.318573 1.134627
C	9.875344 1.357304 5.655210
C	3.022061 -0.388379 -2.907401
C	9.521287 4.721875 -4.112276
C	10.297535 -4.914548 -2.077423
C	3.188524 -2.549333 1.589561
C	-7.511774 6.314811 -3.344828
C	-4.098887 3.961217 3.798180
C	-4.594103 -5.600813 1.056077
C	-7.209431 0.456584 3.686634
C	-7.393444 -7.231611 -1.849203
C	-5.584730 0.645653 -3.951311
C	3.808291 1.857918 2.133479
C	9.152723 1.883346 4.574652
C	3.746627 0.811319 -2.966266
C	8.893556 3.468321 -4.041743
C	9.554692 -4.344541 -1.033789
C	4.056400 -3.076307 0.621549
C	-6.569464 5.671993 -2.529022
C	-4.819259 4.819904 2.947889
C	-5.473407 -5.380007 2.130231
C	-6.953737 -0.731171 4.382382
C	-6.701819 -6.258704 -2.585262
C	-6.420498 -0.484530 -3.911809
C	5.108120 2.369496 2.219907
C	7.763221 1.711578 4.530084
C	5.098740 0.793865 -3.328530
C	7.517567 3.396589 -3.785892
C	8.156685 -4.433621 -1.057310
C	5.427160 -3.169994 0.886732
C	-6.217861 6.224156 -1.292104
C	-4.587925 4.779996 1.559388
C	-5.339250 -4.227064 2.915856
C	-6.975210 -1.949152 3.689991
C	-7.051450 -4.908126 -2.450833
C	-5.904065 -1.695643 -3.423256
C	5.550722 3.339124 1.301817
C	7.097819 1.048716 5.570749
C	5.737296 -0.424946 -3.622522
C	6.767854 4.569763 -3.612683
C	7.507810 -5.110368 -2.099543
C	5.941190 -2.729117 2.119785
C	-6.761269 7.451347 -0.878269
C	-3.671978 3.868303 1.017709
C	-4.290933 -3.316459 2.678957
C	-7.313796 -1.991143 2.327212
C	-8.059464 -4.521839 -1.559026
C	-4.581385 -1.770508 -2.961491
C	5.170327 4.836949 -0.632122
C	7.056350 -0.209920 7.690068
C	5.712558 -2.887917 -3.889644
C	6.589063 7.019754 -3.438105
C	7.498319 -6.333950 -4.240909
C	5.649914 -1.769889 4.382629
C	-8.315797 9.407647 -1.316125
C	-2.102676 1.979175 1.301724
C	-2.235519 -2.678734 1.317563
C	-7.793104 -0.784869 0.169338
C	-9.649718 -5.022478 0.249085
C	-2.413132 -0.690754 -2.413314
C	1.585198 1.729450 1.045597
C	11.348615 1.487697 5.751009
C	1.610635 -0.358205 -2.467570
C	10.973573 4.849827 -4.379672
C	11.777130 -4.837583 -2.120117
C	1.757372 -2.400695 1.250838
C	-8.015658 5.697491 -4.610503
C	-4.386089 3.725232 5.251522
C	-4.723729 -6.767169 0.154531
C	-7.172777 1.773177 4.360847
C	-7.043998 -8.686608 -1.971426
C	-6.072445 1.967330 -4.379829
H	2.689629 3.666120 -0.539498
H	9.834665 0.253234 7.478607
H	3.089673 -2.534863 -3.175719
H	9.279960 6.860549 -3.978808
H	10.277152 -5.960611 -3.935749
H	3.023832 -1.717009 3.582446
H	-8.821123 8.023477 -3.543570
H	-2.539054 2.464509 3.889283
H	-2.851212 -4.843706 0.003510
H	-7.660977 1.365423 1.786830
H	-8.946984 -7.619473 -0.403559
H	-3.606189 1.429678 -3.507065
H	3.479331 1.109031 2.845712
H	9.660597 2.407449 3.772721
H	3.268543 1.755916 -2.730413
H	9.463687 2.556641 -4.182047
H	10.050934 -3.827981 -0.219791
H	3.673763 -3.409351 -0.337068
H	-6.147336 4.706266 -2.787191
H	-5.590440 5.487808 3.318396
H	-6.285896 -6.060853 2.376112
H	-6.736026 -0.713227 5.444693
H	-5.901196 -6.535383 -3.263994
H	-7.459998 -0.417674 -4.214069
H	6.558637 3.738512 1.359331
H	6.018805 0.950636 5.524435
H	6.787223 -0.446603 -3.897451
H	5.700551 4.487972 -3.441419
H	6.425654 -5.182081 -2.084917
H	7.003789 -2.793239 2.332688
H	-6.496015 7.825643 0.106975
H	-3.535487 3.758596 -0.047728
H	-4.170880 -2.440712 3.309307
H	-7.381977 -2.944900 1.812116
H	-8.282155 -3.464636 -1.465552
H	-4.209453 -2.678974 -2.502564
H	-1.892524 3.332587 -2.181792
H	-1.431583 -0.031930 4.420170
H	-1.248977 -4.442717 -2.128604
H	-0.260906 3.579138 -2.429138
H	-0.022684 -1.021117 4.505686
H	0.400535 -4.367912 -2.418731
N	5.871210 1.845516 3.297572
N	7.080971 2.243946 3.392697
N	5.718894 2.073129 -3.375165
N	6.948203 2.089253 -3.722623
N	7.454720 -3.809674 0.019593
N	6.192306 -3.744736 -0.163911
N	-5.326915 5.434109 -0.506356
N	-5.409784 5.620597 0.757278
N	-6.177720 -4.168128 4.096256
N	-6.812162 -3.142508 4.483413
N	-6.228602 -3.919583 -3.063055
N	-6.795327 -2.781101 -3.208666
O	6.341393 5.256813 -0.625828
O	5.919554 -0.668436 7.496745
O	6.934597 -2.943860 -4.118616
O	5.392756 7.022144 -3.073949
O	6.302574 -6.097598 -4.475161
O	6.873863 -1.770582 4.609204
O	-7.611615 10.203255 -0.435911
O	-2.143636 1.792862 0.022355
O	-2.082273 -1.572410 1.962543
O	-8.587675 -1.728081 -0.355825
O	-9.732022 -3.837677 0.653066
O	-1.992635 -1.811721 -1.957299
O	4.226874 5.277188 -1.502544
O	7.624418 -0.387813 8.913895
O	4.897994 -3.969371 -3.908537
O	7.254168 8.182660 -3.658353
O	8.144760 -7.236665 -5.027197
O	4.721982 -1.373709 5.283982
O	-9.417874 9.759866 -1.724665
O	-1.413208 1.262609 2.105503
O	-1.439553 -3.093168 0.409135
O	-7.247601 0.061793 -0.568111
O	-10.405696 -6.001657 0.797577
O	-1.761010 0.415193 -2.372777
O	1.306585 0.770305 1.859529
O	11.891677 2.154111 4.681670
O	1.093803 0.789077 -2.177115
O	11.588540 3.630464 -4.542278
O	12.302630 -4.152728 -1.053595
O	1.389414 -2.728683 0.060656
O	-7.300381 4.603315 -5.084292
O	-5.541561 4.193889 5.787514
O	-5.448840 -7.841052 0.559677
O	-6.677644 1.732710 5.610491
O	-5.735349 -8.964377 -2.263821
O	-7.267146 1.975226 -4.977793
O	0.754088 2.178380 0.161070
O	12.033329 1.053427 6.686766
O	0.962725 -1.471841 -2.363213
O	11.589569 5.919860 -4.454405
O	12.481253 -5.333535 -3.009518
O	0.934614 -1.922151 2.131501
O	-9.022863 6.068331 -5.200720
O	-3.664217 2.978139 5.933393
O	-4.231947 -6.818081 -0.993675
O	-7.555938 2.822556 3.792058
O	-7.881514 -9.577958 -1.840511
O	-5.408882 3.032038 -4.178216
O	-0.346375 -0.459717 -0.030886
O	-0.938257 3.004939 -2.041746
O	-0.552603 -0.424205 3.954779
O	-0.355921 -3.977144 -1.956505
H	5.128273 -1.112686 6.172927
H	8.467334 0.084978 9.057701
H	12.864651 2.236550 4.766221
H	4.587789 5.983834 -2.127490
H	6.698598 8.968135 -3.469788
H	12.545443 3.736771 -4.725267
H	5.385794 -4.819955 -4.157928
H	9.046525 -7.475593 -4.736293
H	13.281223 -4.118397 -1.096147
H	-6.456102 2.624789 6.004773
H	-6.205124 4.820039 5.286147
H	-6.384987 4.446025 -4.731391
H	-7.588207 2.894948 -5.227071
H	-6.668454 9.969685 -0.336122
H	-11.021919 -5.669453 1.485094
H	-5.090255 -8.282134 -1.958101
H	-5.689674 -7.881344 1.505504
H	-9.061430 -2.405047 0.220116
H	-3.872435 4.448438 -1.824318
H	-3.964650 3.515458 -3.135974
O	-3.372681 3.851996 -2.423649
H	-5.709622 0.696475 -0.034136
H	-4.134271 1.189160 -0.124851
O	-4.859625 0.865517 0.441914
H	-3.172519 -4.623194 -3.098417
H	-3.130354 -5.760378 -1.951462
O	-2.624686 -5.057786 -2.424210
H	-8.052874 5.952051 4.807011
H	-7.726782 4.442950 4.177699
O	-7.387211 5.286002 4.583951
H	-3.384116 -0.647407 2.439292
H	-4.535348 0.389950 2.004166
O	-4.109269 -0.067855 2.785955
H	-3.401288 0.323367 4.138447
H	-2.885810 1.072082 5.537346
O	-2.688811 0.398528 4.858577
 
