108
1_minus_Hopt
  Fe  0.00115905306538     -0.00119524260206     -0.00095843845055
  Si  3.00107742816371      0.43477829208082     -0.17131377189764
  Si  -2.98556176524962     -0.70727013412894     -0.02018324948361
  N   1.73430914182735     -0.01215296306307      0.79860603649270
  N   -1.69565764812007     -0.00219401376883      0.79770338402000
  C   2.01275393106657     -0.60273175547878      2.09910536861519
  N   0.00112566468089     -0.00182296863770     -1.77040974621978
  C   2.11926537937901     -2.06443885059244      2.29949232004891
  C   2.22192109801896      0.25133556581519      3.21597896228548
  C   -1.92230583740417      0.86809133672303      1.91277430957293
  C   -1.98320780722366      2.34058024973044      1.74573582272757
  C   2.41696666546938     -2.61005619507944      3.58030890055552
  H   2.47544706511758     -3.70128195283178      3.68670527855552
  C   2.06777031995475      1.81869628733293      3.09730274500046
  H   1.81195407450281      1.98403157406504      2.03497757204825
  C   2.52377515970825     -0.36996475272150      4.46767531504986
  H   2.67736478900198      0.27733944033770      5.34374098300610
  C   -2.11641417539315      0.29850395124549      3.21770800963138
  C   -2.24115947516642      3.16520286698227      2.82969344567176
  H   -2.28876821453985      4.25405582993071      2.69514920962348
  C   2.62257609839684     -1.79256537920058      4.65676405324129
  H   2.85134459969176     -2.18728536415767      5.65456153621611
  C   -1.75582833900456      3.03023808058502      0.39785335657427
  H   -1.65215887967205      2.22732654497780     -0.36039751540770
  C   -0.09767607514594     -0.10791653406312     -3.11902765334278
  C   1.88594092860825     -3.02648899640132      1.15727441813619
  H   1.92906586797814     -2.42679169420739      0.22697319315957
  C   -0.05304338099388     -1.50435039525344     -5.11424066311632
  H   0.07619828928485     -2.47693346557823     -5.61433586860091
  C   0.98135736137740      2.36369952935342      3.94610522859405
  H   0.01687190780717      1.85949122954757      3.78777190132009
  H   0.82187572549702      3.43895559896856      3.74105326304313
  H   1.22194732640901      2.26955900293505      5.02432330953862
  C   -2.36192579153263      1.18207404000725      4.25743680832414
  H   -2.50457325282552      0.78578180767038      5.27405839459082
  C   0.08397986089050     -1.41788477904173     -3.73546243476460
  C   -0.41461464634786      1.07683820207471     -3.95677725359585
  C   -2.44836005770217      2.60635136627285      4.08511346543941
  H   -2.65089411813502      3.23547437248398      4.96139629835094
  C   -0.54147329935569      0.91166014754212     -5.33741531520311
  H   -0.78059206296563      1.78033128221168     -5.96944485819602
  C   3.18153168885544     -0.58028802473201     -1.72598696335309
  H   3.26005089131881     -1.65413142263992     -1.47295548165740
  H   4.11238055128493     -0.30199865212650     -2.25842706586639
  H   2.33491088377429     -0.44623177735104     -2.41622825986336
  C   -0.36809836800302     -0.35877465860847     -5.93726818673148
  C   -2.01023536385579     -1.25761826271912      3.48109723115649
  H   -1.86911280445983     -1.69533664718043      2.47683066707399
  C   2.85092057222602      2.30982087881688     -0.71436751929344
  H   1.89725310932500      2.43469132912641     -1.25707894039684
  H   3.67578297298775      2.59081573219008     -1.39518275432796
  H   2.86094326381729      2.99515570738605      0.15205913782304
  C   -0.61918164487006      2.46200359068324     -3.34188252051472
  H   -0.83215786282674      3.20576327079033     -4.12861394160405
  H   0.27222282729801      2.79005674834203     -2.77314512468584
  H   -1.45842767823550      2.45785565067294     -2.61980330334697
  C   3.28297765293560      2.54571379225616      3.44611471487769
  H   3.57212069088835      2.37992918754074      4.50368040204071
  H   3.14252338246287      3.63818901904556      3.32776850610583
  H   4.16307795151689      2.27253495148141      2.83409108488016
  C   4.56119579181818      0.12571754657721      0.77937414642200
  H   4.60376885059826      0.64726233577398      1.74943303558149
  H   5.45621089899437      0.41874213855292      0.19767656815298
  H   4.64550629786861     -0.95545910871893      0.99676841961190
  C   -0.54702020362068     -0.50817068825492     -7.44752674110473
  H   -0.05949173756592     -1.42643021413845     -7.82369161722935
  H   -0.11179145629294      0.34990390713038     -7.99432635734462
  H   -1.61673889063840     -0.56587938886601     -7.73895200113836
  C   0.39477935485411     -2.69933172573905     -2.86528096468140
  H   -0.43298408928405     -2.89324496069362     -2.15781887259154
  H   1.30758161744799     -2.55346539453355     -2.26354399080272
  H   0.52125568197624     -3.57467924430340     -3.52459663279956
  C   -0.81798692029323     -1.64354318441921      4.32922936830434
  H   -0.92759912069371     -1.27175293301912      5.36718697110896
  H   0.12344693609482     -1.23857236663700      3.93462936947382
  H   -0.71578277511894     -2.74332046913873      4.37684503310586
  C   -0.54216344207154      3.83199808470113      0.42778128396149
  H   -0.61490178322145      4.66536155589862      1.15496643858243
  H   -0.31669813663753      4.28439940010924     -0.55747652314405
  H   0.35183976690879      3.24660115547473      0.71410760456516
  C   0.58292331086159     -3.67551569053370      1.24271753166446
  H   0.49340819552226     -4.30078999423250      2.15400276251525
  H   0.38351405782941     -4.33236438297918      0.37364203353212
  H   -0.24744639218855     -2.94569496628470      1.28634401037584
  C   2.95410390425443     -4.14177075132196      1.05019162094759
  H   3.98059469506033     -3.73277253862687      1.01580087696812
  H   2.78963249577693     -4.73128492692487      0.12955968042081
  H   2.89836076437362     -4.84148135157389      1.90490664847810
  C   -2.89003158798739      3.97212967078918     -0.06109621084817
  H   -3.86969354159009      3.46101273466502     -0.10775973737789
  H   -2.66289559210909      4.36588219328579     -1.06842772759450
  H   -2.99428491889987      4.83544916125893      0.62289978601231
  C   -2.91310804776406     -2.65534289087521      0.02548138963391
  H   -1.98259994399042     -3.00663434171669     -0.45480970293814
  H   -3.76549401409620     -3.07637886890451     -0.54007807126687
  H   -2.94586544224295     -3.05529674243661      1.05459728927852
  C   -3.14445318093918     -0.20860210618862     -1.81736404258213
  H   -2.99034984472444      0.87939828085554     -1.92747356606231
  H   -4.16843469098191     -0.44445824487346     -2.16800754109842
  H   -2.42811319372332     -0.70496690274697     -2.49002351285313
  C   -4.52261763460575     -0.10110544946252      0.73684510097491
  H   -4.59566941748756     -0.28114561540505      1.82409837575380
  H   -5.41546942197741     -0.54901664297716      0.26106239546307
  H   -4.58749603978614      0.99442656238767      0.59563155094427
  C   -3.20848793500669     -1.80823150216871      4.10954295270862
  H   -3.12013333666793     -2.90350878382325      4.25008216268732
  H   -4.13275070371273     -1.63359363002379      3.52554136376210
  H   -3.38462794487988     -1.37722084295844      5.11567964299513
108
1_minus_PBE
  Fe  0.00742935370612     -0.03567821670242      0.06844627954624
  Si  3.16665939602304      0.21240621465192     -0.31438180099786
  Si  -3.17128177817249     -0.57349609147759     -0.05663400013289
  N   1.80585613773680     -0.13733608360538      0.76958951105150
  N   -1.76694550705038      0.02140665517762      0.84183581662752
  C   2.09626599398412     -0.55970796542222      2.08061843308846
  N   0.01771750866800     -0.00551365310955     -1.69817877571220
  C   2.29920927114938     -1.95496991975718      2.35153929521580
  C   2.23316919514078      0.37295056969575      3.15696761620487
  C   -1.99608367288069      0.80216711008001      1.99146950963686
  C   -2.08467628960904      2.23101876363269      1.88627362048788
  C   2.67052414057318     -2.36900953020120      3.64041278559182
  H   2.83228961875454     -3.43671186228162      3.83720065142572
  C   1.98244093391116      1.85742795636313      2.93671135638712
  H   1.54098878516984      1.94122705377722      1.92557005237922
  C   2.60747922507481     -0.08818414452804      4.43237683281250
  H   2.71830619112274      0.63816237744199      5.24940305931085
  C   -2.19033803713940      0.19718714554754      3.27616233471664
  C   -2.41433681955348      2.99346570238410      3.01962589279698
  H   -2.49352792615927      4.08577657007081      2.92408244871342
  C   2.83833974025221     -1.44581431224804      4.68287960646956
  H   3.13381187265613     -1.78525569380423      5.68391376769753
  C   -1.84125048782896      2.92789595384172      0.55354657825190
  H   -1.61604232383695      2.13060829916731     -0.18069566305967
  C   -0.06194918377867     -0.09776680320673     -3.02739809571637
  C   2.06392679600985     -2.96682905350066      1.23891325623885
  H   2.30640821645280     -2.45137942440215      0.29203239635453
  C   -0.04448465243539     -1.44992738042349     -5.09272988794060
  H   0.02283307673550     -2.44029907413790     -5.57058406869791
  C   0.97440224568865      2.42544498081886      3.94661167816402
  H   0.04026013229005      1.84202217182784      3.95618543151837
  H   0.71305831887178      3.46976414944920      3.69572612801827
  H   1.38681840280081      2.42439419357072      4.97398113790270
  C   -2.51276372978235      1.00270836425869      4.38220694163139
  H   -2.66753204030199      0.52745256928488      5.36125461274858
  C   0.01071117560491     -1.38212546245976     -3.69562460020102
  C   -0.23008722886184      1.07350925132426     -3.86379297214626
  C   -2.64248991689290      2.39334740439334      4.26501611607862
  H   -2.90170843319574      3.00432111469315      5.13913003785617
  C   -0.28227166886303      0.94001330352898     -5.25468319238207
  H   -0.40734939353451      1.85097334351424     -5.86158904146686
  C   3.27707114896060     -0.86170170425585     -1.87521925796214
  H   3.31070458090974     -1.93883373626285     -1.63125999347474
  H   4.21226199455732     -0.61103019318102     -2.41203604228781
  H   2.42759468581572     -0.68281636668108     -2.55413233075189
  C   -0.18525440699958     -0.30778609780238     -5.90778873708704
  C   -2.03834075625534     -1.30730681540546      3.45545321829625
  H   -1.83687213898855     -1.71337042853512      2.44792890819233
  C   3.08144430790066      2.02203756615590     -0.88269606413683
  H   2.10684001753800      2.18158880998226     -1.37661815807727
  H   3.88125250807734      2.25867153893914     -1.60869179644950
  H   3.15807782939167      2.72479943203446     -0.03449734842358
  C   -0.35595385446289      2.41695939446593     -3.20049806586910
  H   -0.56673418779687      3.21304803030019     -3.93658047072143
  H   0.56543308863283      2.69077347588795     -2.65047932242635
  H   -1.16297682223797      2.40916474963622     -2.44328254940114
  C   3.28602937730446      2.67555316349907      2.95293590245254
  H   3.78815403198516      2.59587818015934      3.93641583808383
  H   3.07909023893657      3.74643603488841      2.76570183743523
  H   3.99917471945262      2.32921649852975      2.18580270672984
  C   4.79494058931893     -0.09316256995372      0.63172787041906
  H   4.85288822519970      0.47048194651959      1.57853915228656
  H   5.65554622569931      0.19536104993828     -0.00035791105903
  H   4.89910448031023     -1.16466214896533      0.88302866817535
  C   -0.28033938968240     -0.41651341517566     -7.41068401182584
  H   0.18688101818098     -1.34847752004856     -7.77903851568096
  H   0.22167105058245      0.43071448786328     -7.91555909762325
  H   -1.33201343799694     -0.42090941636479     -7.76706387036229
  C   0.12390774487139     -2.62215135857703     -2.85292264449834
  H   -0.77468478988890     -2.75486631812746     -2.21857637502460
  H   0.97468097293799     -2.55790013607037     -2.14937273008467
  H   0.24315802815809     -3.52629607841172     -3.47598752286591
  C   -0.82773313087060     -1.63912026621467      4.34330066430544
  H   -0.96529407895678     -1.25101134088597      5.37078688162725
  H   0.09899884630314     -1.19999974831750      3.94140727767145
  H   -0.67779115716827     -2.73278315448462      4.41462244098027
  C   -0.61956034050824      3.86142342262121      0.60223883116686
  H   -0.76463665105994      4.68600030642820      1.32637114210800
  H   -0.43147127606345      4.31080119019870     -0.39048979855125
  H   0.29088723056641      3.31200166088501      0.89867198703054
  C   0.57077958985523     -3.33610503833871      1.16705693326614
  H   0.24499217228623     -3.84571743386302      2.09320337577755
  H   0.35875781250319     -3.99906855096825      0.30786020006069
  H   -0.05737525058696     -2.43185626122737      1.05541578751957
  C   2.93973082916940     -4.22269923481642      1.32795841320959
  H   4.01147927616116     -3.96311700984004      1.40239486227138
  H   2.80007414704101     -4.85051842094693      0.42873866195027
  H   2.68309427828166     -4.84879987828414      2.20378108273183
  C   -3.08901021412874      3.67524661166629      0.05350928495847
  H   -3.95988402022826      2.99950076499378     -0.01492093331727
  H   -2.91156460036677      4.10456459428243     -0.95056776369319
  H   -3.36417776025443      4.50609006702437      0.73133216222712
  C   -3.11367308378000     -2.47100714772552     -0.17207072624175
  H   -2.17931978513240     -2.79532442670779     -0.66380326868243
  H   -3.96243272013854     -2.85815423451648     -0.76627459060149
  H   -3.14925671172684     -2.93609361827155      0.82955795974665
  C   -3.33529554806163      0.11039168599785     -1.81600638469901
  H   -3.33355259241783      1.21485894684358     -1.81465388415273
  H   -4.29491046743228     -0.22850201505958     -2.25100460220867
  H   -2.51396008246046     -0.22586289253995     -2.46978164351834
  C   -4.76453872145900     -0.07598294903194      0.86314662593034
  H   -4.79032659064173     -0.45494893427661      1.89879535495951
  H   -5.64520291675870     -0.47356360420067      0.32498282947169
  H   -4.86129254280195      1.02337958564649      0.91581970366371
  C   -3.31260964932307     -1.97825735892806      3.99523165722499
  H   -3.17396500438855     -3.07350725356637      4.06923513249540
  H   -4.18318429386641     -1.79088226758097      3.34254495066965
  H   -3.56704184549797     -1.60744294120391      5.00647642419427
108
1_minus_TPSSh
  Fe  -0.01810275765994      0.00046248217207      0.08128557291376
  Si  3.10262846887807      0.53146033356040     -0.26829053397387
  Si  -3.16526997004769     -0.55921739448747     -0.03834040500658
  N   1.77884599299795      0.12264176250049      0.81271323259404
  N   -1.78742807128607      0.02186658793191      0.88389874305770
  C   2.08771762985521     -0.49428204715517      2.04106823537617
  N   -0.05260625629622     -0.17451688013298     -1.67671018534816
  C   2.11872039451453     -1.91627312224561      2.14429021314956
  C   2.39382396061082      0.27936637771514      3.19808874088129
  C   -2.04402375964842      0.84528983823531      1.99870061701203
  C   -2.10776878803417      2.26159730377346      1.84343925728339
  C   2.44314808916032     -2.51978695207470      3.36552930711911
  H   2.45301460330386     -3.60784437322862      3.43474005266713
  C   2.31951254550956      1.79525395942903      3.14886940880023
  H   2.32834231499906      2.07324147106400      2.08784976826706
  C   2.70821298922706     -0.36558135020054      4.40033811886100
  H   2.92681592573185      0.23535285515996      5.28306301098788
  C   -2.26177041546565      0.29167023111212      3.29270374918630
  C   -2.38869429310408      3.07246817040356      2.94951568961660
  H   -2.42748725697778      4.15448383260771      2.81934014980999
  C   2.74075632834018     -1.75781283337034      4.49551085369718
  H   2.98574393297644     -2.24155790119965      5.44021749655713
  C   -1.80484432435115      2.89832232960221      0.49815382624318
  H   -1.79699443930082      2.08844926717724     -0.24178936502779
  C   -0.08765818883334     -0.31328839496667     -3.00480123066668
  C   1.75792869266058     -2.78030774966894      0.94765611872935
  H   1.76249056030125     -2.12236152521637      0.06965872922324
  C   0.10524124955106     -1.70362013650325     -5.01953175641295
  H   0.28616234482704     -2.68655903362463     -5.46238719604696
  C   0.98679260182099      2.27409040329435      3.74479338634779
  H   0.13741727425079      1.81325123565837      3.23320270413496
  H   0.88318008030378      3.36402483298960      3.66002913975151
  H   0.92104383289366      2.00564926575575      4.80782510876263
  C   -2.53353126669354      1.14012332782032      4.37298130208713
  H   -2.68642217021606      0.70601704015966      5.36145595266395
  C   0.13892628435978     -1.58986645590951     -3.63008530473233
  C   -0.35417162623030      0.80687991243237     -3.86919967110228
  C   -2.60657848208219      2.52466804316080      4.21426769180568
  H   -2.82049586431575      3.16837425131307      5.06659868307537
  C   -0.37725105604152      0.63239801782625     -5.25234928764524
  H   -0.58084016823109      1.50388010367832     -5.88010619820214
  C   3.36089869569520     -0.67395748664823     -1.70596625869342
  H   3.58365434013277     -1.68900102837046     -1.35179354271286
  H   4.21070050300637     -0.34230208156718     -2.32061620868014
  H   2.47160010108916     -0.71474841836751     -2.34432136763048
  C   -0.14998124295427     -0.61134345239627     -5.86487719069707
  C   -2.14204289995445     -1.20471494963274      3.52389584786604
  H   -2.10080473428306     -1.66993313955774      2.53153986570362
  C   2.82853560547592      2.24587842040135     -1.01587681670028
  H   1.88878482249878      2.25579689849388     -1.57933194224066
  H   3.64179791294651      2.50542232355960     -1.70795040153904
  H   2.77421239591604      3.02076561081945     -0.24027523890051
  C   -0.59519034295841      2.15669139356658     -3.25146757095423
  H   -0.87647862204085      2.89508606321984     -4.01217034333946
  H   0.29877203090170      2.52406713696865     -2.72941302094304
  H   -1.38998165866944      2.10647050747723     -2.49694653088358
  C   3.50348899923416      2.48657637730262      3.84050806510899
  H   3.48747859790089      2.32340032586010      4.92675506274143
  H   3.45989646584289      3.57114961027212      3.67311484583984
  H   4.46440671790833      2.11791676021986      3.46186999756285
  C   4.73236337917707      0.54866099421367      0.70894230864395
  H   4.75426488262206      1.34786134894671      1.45901760509112
  H   5.57711376043085      0.70473881242581      0.02313790278573
  H   4.88857178492454     -0.40362776053673      1.23264059553668
  C   -0.21895163637575     -0.77520036246766     -7.36434586790756
  H   0.40580657114692     -1.61210972997177     -7.70315005006126
  H   0.12415741541637      0.12987906325231     -7.88328020085755
  H   -1.24539842239556     -0.97648887045466     -7.71145462879683
  C   0.40331651688321     -2.78606698286102     -2.75802959049393
  H   -0.44002838071337     -2.97607088790028     -2.08074917646923
  H   1.27908881569105     -2.62642417823246     -2.11616446608862
  H   0.57147753225161     -3.68580449668320     -3.36243307298930
  C   -0.82605193165477     -1.52268720223869      4.25072173660086
  H   -0.81986986960202     -1.07180895648609      5.25258294170343
  H   0.03501087504342     -1.12892221165611      3.70442762453771
  H   -0.68836804663699     -2.60606562220422      4.36429617445766
  C   -0.39652028583169      3.51565834788985      0.50713905940920
  H   -0.32469836314116      4.32143733910282      1.25064685424555
  H   -0.14058742291357      3.92750809149566     -0.47725956227697
  H   0.35675763052011      2.75957724897603      0.76354013605962
  C   0.33171397279725     -3.33758458910852      1.09228457189832
  H   0.23632965977258     -3.94018582167847      2.00577417702879
  H   0.06645739238801     -3.96616285363451      0.23280685647117
  H   -0.40476581515713     -2.52563668259100      1.15227484175941
  C   2.77235219420086     -3.90380254922319      0.69439133852336
  H   3.78924268305580     -3.50229460287144      0.60441497647126
  H   2.52880289333465     -4.43553650949079     -0.23488155960979
  H   2.77303940203028     -4.64166114779143      1.50841139036849
  C   -2.86598071108522      3.91602196561071      0.06031002349692
  H   -3.86422769586461      3.46115743618609      0.05253324633660
  H   -2.64796070283130      4.28332128104494     -0.95125502241922
  H   -2.89869034959549      4.78618175273478      0.73047288049870
  C   -2.99700085919195     -2.41156455718846     -0.38730929404272
  H   -2.10164713567499     -2.59787550686050     -0.99181014288448
  H   -3.86639692732900     -2.78342510898298     -0.94746132575571
  H   -2.91072356700690     -2.99166267182229      0.54051294931208
  C   -3.44993264462157      0.29699100279084     -1.70288553981815
  H   -3.59688983585192      1.37827347923908     -1.58323860607340
  H   -4.35808729034130     -0.11167304101101     -2.17045624941653
  H   -2.60987217003018      0.13355877918540     -2.38653395543368
  C   -4.75056055130108     -0.26820745706160      0.96843119547363
  H   -4.74995389523456     -0.81674524155464      1.91712724029511
  H   -5.62672035500779     -0.59107088956896      0.38839873817985
  H   -4.87205306648789      0.79738686118929      1.20466981663731
  C   -3.33571562974718     -1.79707027672186      4.28834040121211
  H   -3.23611853078904     -2.88842218903787      4.36265937129462
  H   -4.28719373189520     -1.57399673652460      3.79159820140946
  H   -3.39291930232366     -1.40150661103717      5.31177158225072
108
1_minus_PBE0
  Fe  -0.02065843802136     -0.00391445129624      0.06111738570893
  Si  3.10624471863863      0.53330045891391     -0.24598345478686
  Si  -3.15227453163977     -0.57405396866846     -0.02597396398459
  N   1.77213894095634      0.12543785464129      0.81900798802865
  N   -1.78421801267515      0.03158310212770      0.89107071907656
  C   2.07164928428587     -0.49684532318356      2.03988877660002
  N   -0.05464637078275     -0.19873807334798     -1.68732674983128
  C   2.09451061412542     -1.91543813021341      2.14231986189793
  C   2.37629207906683      0.26702472437501      3.20035545646601
  C   -2.04854618505869      0.86773733633513      1.98612923895610
  C   -2.08834519979365      2.28046313314809      1.82216305976154
  C   2.41578983303263     -2.52289675522336      3.35794016670401
  H   2.42237988859798     -3.61196725945837      3.42220161722050
  C   2.31290843306895      1.77924604110081      3.16464691735902
  H   2.31595063452089      2.06260787658021      2.10477075601403
  C   2.68472081689195     -0.38198083515127      4.39678113471853
  H   2.90451242956388      0.21503028223033      5.28232590118503
  C   -2.29894396723128      0.33317616047524      3.27971718226721
  C   -2.37031825652929      3.10277815997348      2.91468145483935
  H   -2.38977357365203      4.18442536867166      2.77486249560145
  C   2.71305598705016     -1.77000519158339      4.48765836797841
  H   2.95607744574672     -2.25801045691840      5.43106623288522
  C   -1.76612481200130      2.90904124518066      0.48304137071785
  H   -1.75851005009292      2.09512337311421     -0.25299925743227
  C   -0.09733469805502     -0.33322933991995     -3.01231987140150
  C   1.73222319829005     -2.78251565251806      0.95504986524772
  H   1.63955768193435     -2.11249635350047      0.09017921095724
  C   0.08950647317477     -1.70431340193115     -5.03134087346693
  H   0.27876491846625     -2.68271814528816     -5.48129599812724
  C   0.99654953322956      2.26626246641786      3.76848821894342
  H   0.13452056899739      1.81618145875989      3.26753869303263
  H   0.89930231056100      3.35709097740993      3.68626019943661
  H   0.93457605973274      1.99930998958303      4.83241680625137
  C   -2.57014185281399      1.19300797253813      4.34527664485088
  H   -2.74673561319244      0.77012599476804      5.33478516383390
  C   0.13926615309423     -1.59835227128947     -3.64536178701891
  C   -0.37533038874720      0.78541126181077     -3.86606108016418
  C   -2.61394888853768      2.57295766260812      4.17651570137906
  H   -2.82801277874919      3.22751508863035      5.02088976156319
  C   -0.41415038369104      0.61750934897740     -5.24631614444741
  H   -0.62873281852942      1.49148728044144     -5.86729058545318
  C   3.36454435414872     -0.65167886197264     -1.69297838312843
  H   3.56336561215755     -1.67503358558492     -1.35079587506753
  H   4.22962292990481     -0.32430348517913     -2.28649034072587
  H   2.48447320371907     -0.66681370817365     -2.34509048522580
  C   -0.18776864024812     -0.61620724248972     -5.86637269931006
  C   -2.21449175863559     -1.15740360864831      3.53122356660426
  H   -2.22355038671275     -1.63827057565704      2.54479863455154
  C   2.85518958291590      2.25216686471694     -0.97925737024978
  H   1.92234422485297      2.27365296682721     -1.55363566732985
  H   3.67855119362982      2.50645384326886     -1.65982001392872
  H   2.79927275967497      3.02130036048076     -0.19895118854481
  C   -0.60412274935528      2.12921399811743     -3.24598369315809
  H   -0.86761072364367      2.87700788476999     -4.00335719727850
  H   0.28920267922400      2.48202511453443     -2.71265999575010
  H   -1.40645068332374      2.09136563507029     -2.49843291782114
  C   3.50192017832351      2.45451260281997      3.84610337179821
  H   3.49133149346345      2.29455326910293      4.93283725492434
  H   3.47105454588419      3.53958704004556      3.68005012898012
  H   4.45895678150130      2.07730009278940      3.46618875295874
  C   4.72723252179915      0.52554518827503      0.73322627058814
  H   4.75638121145504      1.32033097562432      1.48676505231823
  H   5.57222253981222      0.67421983172558      0.04768046502292
  H   4.86861104764734     -0.43142290962922      1.25147668226201
  C   -0.27344730978355     -0.77473140159386     -7.35857008306420
  H   0.40042077405044     -1.56356195167811     -7.71778964750906
  H   -0.00280689004509      0.15402696946314     -7.87744532332034
  H   -1.28887216381289     -1.04430838372835     -7.68961327548370
  C   0.44219149190597     -2.79300987902707     -2.79413237071228
  H   -0.38787334486500     -3.02407154454830     -2.11342435159032
  H   1.31704136115912     -2.61740824210423     -2.15490218205633
  H   0.63435721542085     -3.67945200560173     -3.41025449754311
  C   -0.88637716646390     -1.50373477929233      4.20332089086060
  H   -0.81694350250277     -1.03082113806472      5.19253804721120
  H   -0.03416151191434     -1.15493260637928      3.61331271375747
  H   -0.77777170447542     -2.58826973118116      4.33764964542270
  C   -0.36408867569251      3.52003601534653      0.50032454435718
  H   -0.29795310200053      4.33574485038999      1.23369728011111
  H   -0.09474405498702      3.92169135712832     -0.48516451365493
  H   0.39127714647970      2.77227620774315      0.77472539673807
  C   0.37397634729411     -3.45356684129601      1.16286826166906
  H   0.40238379479186     -4.14892171932497      2.01340569680662
  H   0.07194327609666     -4.01666267071147      0.27042259562528
  H   -0.40618799506067     -2.71117232636719      1.37144672125261
  C   2.81409841844840     -3.80740166729192      0.62254514988421
  H   3.78639075170420     -3.32185374536156      0.47322688772934
  H   2.56058875715927     -4.35326911915684     -0.29600053694897
  H   2.93297644536786     -4.54825484240465      1.42523007853270
  C   -2.81241166961026      3.92337394371937      0.02890658328120
  H   -3.81559683282915      3.47930859564890      0.02073891867979
  H   -2.58787938838916      4.27802735435888     -0.98578972311569
  H   -2.84339678873136      4.80337836020222      0.68593770408047
  C   -2.90889717236102     -2.39429650068521     -0.45115102961913
  H   -2.01556257735378     -2.50750311023825     -1.07514148819725
  H   -3.76891216409284     -2.77784943656195     -1.01596733586762
  H   -2.78317738033270     -3.00768884035989      0.44949726219277
  C   -3.49268057711461      0.32700212061199     -1.64969622358251
  H   -3.65650931860313      1.40103459470237     -1.49647106860557
  H   -4.40024658207959     -0.08705708703227     -2.11101851910390
  H   -2.66187820391804      0.19553925371427     -2.35185393694101
  C   -4.73358074256298     -0.40438515317749      1.00149899348677
  H   -4.71709804335854     -1.03916319714493      1.89389453026712
  H   -5.59841458386654     -0.69652851393879      0.39079611252030
  H   -4.88165576748215      0.63166283960264      1.33176301993665
  C   -3.38628458872669     -1.70296583113302      4.34628839345296
  H   -3.33706775677446     -2.79871536017079      4.39919330567840
  H   -4.35361814815309     -1.42508969804572      3.91134265766758
  H   -3.36932630836188     -1.32843638218482      5.37886318385571
58
1_minus_truncated_Hopt
  Fe  0.00290058977281      0.00068556116152      0.00538587568202
  Si  3.00142074287093      0.44503581758711     -0.16791693284945
  Si  -2.98186179404048     -0.71369468454982     -0.01095328958451
  N   1.73688050027289     -0.00559074379330      0.80319971803538
  N   -1.69309988660961     -0.00517665274084      0.80575868943128
  N   0.00108321184807      0.00037126592383     -1.76406458253294
  C   -0.09878390488275     -0.10575787881349     -3.11260121587427
  C   -0.05227920619315     -1.50170858802213     -5.10810955113785
  H   0.07886442271548     -2.47368646552887     -5.60959254891651
  C   0.08589429787999     -1.41510629261136     -3.72945469785717
  C   -0.41986329169114      1.07825870530562     -3.94981743057961
  C   -0.54765508781614      0.91297289116892     -5.33035653411955
  H   -0.79289431784199      1.78030189336530     -5.96243448717575
  C   3.18312979500001     -0.56924891506787     -1.72295403897822
  H   3.22649745131250     -1.64403450863299     -1.46497090683037
  H   4.12337758956380     -0.31492802657410     -2.25115451254647
  H   2.34151615606500     -0.41737899760075     -2.41614186997103
  C   -0.37135112135449     -0.35686821398714     -5.93061265140163
  C   2.84549892340362      2.31974947598777     -0.71048143706917
  H   1.90119106992407      2.41248918660977     -1.27699985816735
  H   3.67912101365288      2.64498450755724     -1.36080255808250
  H   2.79478264138083      2.98921158637441      0.16793628609603
  C   -0.62766323000455      2.46274049262136     -3.33446735973806
  H   -0.96376333019975      3.18126050268824     -4.10192837589517
  H   0.30443100742681      2.84616876999056     -2.87355018596768
  H   -1.37384926697220      2.42608698798216     -2.51743112623390
  C   4.56335171409501      0.14014935329783      0.78114115603998
  H   4.61746876329632      0.69922730848728      1.73423501579240
  H   5.46425098168484      0.40620777720940      0.19558383434410
  H   4.64448787193945     -0.93565892259266      1.02741429799376
  C   -0.55138066486318     -0.50649397957778     -7.44071681725271
  H   -0.08073525337140     -1.43524091149540     -7.81352308170039
  H   -0.09804610548428      0.34036753957388     -7.99147084276377
  H   -1.62100992597423     -0.54460601872794     -7.73815156521472
  C   0.40113641706704     -2.69583754221395     -2.85981783910139
  H   -0.42873496739751     -2.89375903417047     -2.15572212942415
  H   1.30863219968088     -2.54305823247430     -2.25209405240832
  H   0.53556036233446     -3.56983092782709     -3.51996303747701
  C   -2.90394152627339     -2.66156633321013      0.03428760161291
  H   -1.96960157624436     -2.98886201734467     -0.45713292355733
  H   -3.75481507638892     -3.11767164806166     -0.50605622043565
  H   -2.89757150602736     -3.04593600748164      1.07120842468608
  C   -3.14395384665372     -0.21515232725333     -1.80788310780584
  H   -2.98137674220196      0.87147797210875     -1.91882669573149
  H   -4.16736177672304     -0.44888641445563     -2.16273098291750
  H   -2.42639764919931     -0.71300099241837     -2.47838215844264
  C   -4.51983367181900     -0.11194383953377      0.74773420704458
  H   -4.61696831991192     -0.33493646603009      1.82725830051840
  H   -5.41665149896988     -0.52926546740077      0.25103748419085
  H   -4.57657093807426      0.98817032234258      0.63821755061393
  C   1.93997253652825     -0.39051008585146      2.20729755287371
  H   0.97725441487781     -0.65649173210348      2.68945739789616
  H   2.59998877965155     -1.27992080238972      2.32096899464717
  H   2.39119732208199      0.41587788674729      2.83136184120648
  C   -1.89372548640914      0.60148600183721      2.12962038807050
  H   -2.60864141760991      1.45461191391395      2.10946739838409
  H   -2.27571072671808     -0.11131909458384      2.89860683160413
  H   -0.94076604440620      1.00436688827885      2.52947788397824
108
1_Hopt
  Fe  8.63898609031838     12.18376480520830      9.55280012849081
  Si  9.69423056070233     12.28931514783081     12.57511836754739
  Si  7.72321710384048     11.84712680786947      6.52897053161519
  N   8.42247153711591     12.54943150006685     11.39479312666890
  N   7.63229071702542     12.73341081954551      8.03559604541051
  N   10.01423619308983     11.17712898211845      9.19136920354991
  C   7.13019795313600     14.06983761941902      7.96390640805834
  C   7.11583206511044     12.80954829922362     11.93186291277489
  C   8.00359218067656     15.14478268976921      7.68476406292456
  C   12.34510052781985     10.93298966329818      8.65567569054694
  C   5.74063873659073     14.33669174099008      8.12103176610821
  C   11.06170904802698     10.36723794357999      8.96401909737286
  C   12.01376292739697      8.15800609197508      8.83134899718841
  H   11.90110264764822      7.06760007715472      8.91187522189361
  C   10.91656095912189      8.96119970992140      9.04848978732677
  C   6.76604729696136     14.09374484538829     12.36617946106274
  C   7.49664833503731     16.41493457488870      7.49348160959552
  H   8.18682888763920     17.23846248337841      7.26495794995404
  C   6.22315167979007     11.72772940242905     12.11408844145045
  C   13.27055086562233      8.69138144236108      8.54817346205894
  C   9.51672044268728     14.92973917307079      7.59663878687881
  H   9.69823345487355     13.84271472876628      7.68751571512445
  C   7.67649319625718     15.29468967781746     12.16476856602407
  H   8.62675956993293     14.90335434954467     11.75841525797162
  C   13.40682471453984     10.06923426241146      8.46345464166267
  H   14.39796152346698     10.49323223676017      8.24568016591051
  C   6.93754781711078     12.84084760487084      5.15649855440159
  H   5.91580629016326     13.18428403094844      5.38563388137694
  H   6.89415061072204     12.22175560546565      4.24137164580972
  H   7.53505797780729     13.74054262681209      4.92371534216576
  C   5.53090463360646     14.28387230592075     12.99193862264284
  H   5.25172836101383     15.28838925570411     13.33505689144652
  C   10.50824687782331     10.62141464725063     12.43075724005035
  H   9.76465791589790      9.80471656429293     12.46360717313409
  H   11.18411411861754     10.48251148632661     13.29548694638941
  H   11.10837206847520     10.49989040287447     11.51495571423370
  C   9.46329218989605     11.47530291801780      5.94974325181764
  H   10.07528082280365     12.38855022327939      5.84278366963072
  H   9.40428090544243     11.00205691047962      4.95128113285987
  H   9.99901369299505     10.78187833807786      6.61793877423518
  C   11.01138879727060     13.59064730248716     12.40032026444410
  H   11.38515290207012     13.63943265254321     11.36127146401607
  H   11.87528365822812     13.36200912840395     13.05173465440142
  H   10.64567806998266     14.59690436255521     12.67056031461144
  C   5.29152352651502     15.63602187313808      7.91329982183941
  H   4.21714427006228     15.84125348219879      8.01786296136201
  C   6.56730853315958     10.31718954560808     11.67030482517682
  H   7.65478801930931     10.30951891887743     11.46481663563378
  C   5.00093926028895     11.97456605947711     12.74607544064184
  H   4.30192253583520     11.14242080012942     12.90045226952971
  C   7.10537274418173     16.25512398970454     11.13609872266667
  H   6.15150939821876     16.69436215496467     11.48510041105263
  H   6.90532175365701     15.75875065791022     10.17363060460886
  H   7.80486366109567     17.08956146301773     10.94485348407385
  C   4.76105528956407     13.24885696222801      8.51803425573153
  H   5.37324943345919     12.38604659089914      8.83615828795669
  C   6.13868866895564     16.67422986576795      7.58756928310599
  H   5.74826858725975     17.68622069433528      7.42572056874320
  C   9.57901005644809      8.37230938236850      9.42934128861669
  H   9.25315532121057      8.74294794071805     10.41781880404898
  H   9.62300135501749      7.27142423295475      9.46210848617834
  H   8.79285984573965      8.67147798778005      8.71273050046723
  C   4.66406065122552     13.23107283283345     13.18238234778855
  H   3.69971905155792     13.39851878070804     13.67973833816142
  C   8.98285131980398     12.35461570705401     14.30305557896409
  H   8.45777030118685     13.29727938842901     14.52912853667435
  H   9.80487262868123     12.23776986135270     15.03342508303293
  H   8.26454720823415     11.53178585488958     14.47109965048163
  C   12.50144674940488     12.41117472965151      8.55476112077565
  H   11.94763880395670     12.80722208000168      7.68247990595363
  H   13.56020910031896     12.70070395980361      8.45095364184037
  H   12.07686971738558     12.92079893475871      9.43797286471101
  C   10.21516169471514     15.62417906334293      8.76009240695829
  H   11.30850534853513     15.45978042280344      8.72683280110052
  H   9.84975188501251     15.25018918794898      9.73375081184466
  H   10.04098689642203     16.71601997902142      8.74298710255311
  C   6.85889687695950     10.20169269220391      6.69748558690872
  H   7.32312119895694      9.59420995689359      7.49490302373701
  H   6.93711171960874      9.62825222143148      5.75549625071938
  H   5.78732080050058     10.30975192572330      6.94250165327524
  C   14.45773135327329      7.77221851657354      8.35095368043334
  H   14.50542115051912      7.40709978136210      7.30623300270942
  H   14.39111216252608      6.88331975302486      9.00191389617609
  H   15.41027525137831      8.28790522495724      8.56108717349695
  C   10.09241992452960     15.40291395268303      6.26262625135318
  H   9.97782329207856     16.49495928975023      6.13410521275193
  H   9.59415710365924     14.91457056020984      5.40622974559891
  H   11.17352968223270     15.17751839909440      6.19909489072320
  C   7.97599079082012     16.03840811549147     13.45832534409652
  H   8.67983547192337     16.87089175446448     13.27310248615184
  H   8.42591728741990     15.38650333651017     14.22804532054936
  H   7.06189916309319     16.48104189070800     13.89584563474242
  C   5.85719015168492      9.94507781608826     10.38501939283619
  H   4.75813180321231      9.97598967164063     10.50972219368120
  H   6.13031364020376      8.92545343983309     10.05480924901661
  H   6.11015652901620     10.63823712936596      9.56246528150557
  C   3.89417879325620     13.67763898505208      9.69661641569590
  H   4.49916156594205     14.05714183560122     10.53626168922933
  H   3.30306397792848     12.82363739305763     10.07405951350603
  H   3.17823177967554     14.46980391628830      9.40789632304310
  C   6.28052069442625      9.27076007688118     12.73245786121965
  H   6.76274479258183      9.51649141863626     13.69606925810392
  H   6.65256737987011      8.28016593042665     12.41179328535010
  H   5.19695956158117      9.16058310371178     12.92388912839059
  C   3.85877183825197     12.80347634366066      7.38275850584265
  H   3.25511164603698     13.64828161701186      6.99966172288885
  H   3.15338213231748     12.02433433909891      7.72713697882341
  H   4.41876594376207     12.38660678678821      6.52867626232974
108
1_PBE
  Fe  8.74684592664080     12.22404899889743      9.56522568972112
  Si  9.65693639546987     12.26162563134093     12.58835701121188
  Si  7.67830284537383     11.75660206497982      6.61584171855135
  N   8.36334137443240     12.55116597163922     11.36748875514876
  N   7.64705972958885     12.72502244664751      8.12851007749712
  N   10.17561563748097     11.32598191512481      9.23491549849232
  C   7.14641845072672     14.04611861370704      8.04337743699725
  C   7.06683210857851     12.82599119046984     11.86209383398179
  C   8.05232742471409     15.13642240243175      7.83523268352529
  C   12.50379921864707     11.01258420712620      8.66184312932849
  C   5.73913929489985     14.30013647429672      8.07527645468711
  C   11.19774758928167     10.49363804654053      8.98560106378134
  C   12.08748500601645      8.22056357381632      8.77606415064177
  H   11.93410879139899      7.13297227579934      8.81738921777465
  C   11.00188917803290      9.06374684088903      9.03000192994366
  C   6.71223875955904     14.13864735273336     12.30210131122416
  C   7.53568857916151     16.41825492353691      7.58120559450392
  H   8.23010281127918     17.24990561257400      7.40184801951063
  C   6.13234898122795     11.75280080839799     12.01564375706920
  C   13.37148029068134      8.71979399682846      8.46915984232639
  C   9.56244630528093     14.93539062049371      7.85314175400515
  H   9.74991063303230     13.86848272977617      8.09694607284341
  C   7.61963189625504     15.33360557538667     12.04134568729684
  H   8.49786367024333     14.94254181195156     11.49527566483179
  C   13.55008786097324     10.11877301684383      8.41803747623005
  H   14.54416604590440     10.52085569062717      8.17662370028123
  C   7.02689739774671     12.83033598272907      5.19560823776665
  H   6.03894299705658     13.27379803234831      5.39751036274459
  H   6.95514961522987     12.21820354510943      4.27793033461376
  H   7.72494501069348     13.66283741259534      4.99726537242621
  C   5.48922649006527     14.32571213390589     12.97003207420616
  H   5.22286110148989     15.32990877562739     13.32515498935160
  C   10.42586144460255     10.53631271429784     12.46358483525176
  H   9.65244159666413      9.74917300564770     12.45748813530075
  H   11.06174225861347     10.37360632366327     13.35399058507439
  H   11.05557748251122     10.41531479650457     11.56826721485255
  C   9.42621764054953     11.22145140646857      6.11732813982483
  H   10.13776040593930     12.06276935221031      6.18391324742110
  H   9.39892447106998     10.88064431181014      5.06533423463466
  H   9.82015308318308     10.39684328421238      6.73187455390243
  C   11.03099207057836     13.54344238787419     12.35347704885878
  H   11.39214227458983     13.51307846981144     11.31024415808196
  H   11.88703000259018     13.32257569885240     13.01690359020943
  H   10.68424231680454     14.56908183307915     12.56766913211159
  C   5.27334438494546     15.59967166274571      7.80933105232615
  H   4.19207751903193     15.78998748240078      7.81536961735555
  C   6.44123149492569     10.35290223489512     11.50027976051550
  H   7.38441188896587     10.42695134342338     10.92241675778967
  C   4.92357131301069     11.99168531942604     12.69123934899735
  H   4.21687666257154     11.16357654932341     12.83356123810985
  C   6.92047874891664     16.35651311409111     11.13000907312879
  H   6.04993307847052     16.81512330238134     11.63519820433115
  H   6.56250286687363     15.88646217548466     10.20109000129634
  H   7.61310587895559     17.17158414838006     10.85188477661828
  C   4.74190984173776     13.19989777123248      8.41077610211342
  H   5.34310939571960     12.30688194598851      8.66101695449047
  C   6.15603120328556     16.65450654600588      7.54627756596084
  H   5.77114779373251     17.65979582420410      7.33602479836896
  C   9.63772993203191      8.51735904795356      9.33945163068570
  H   9.26829715943880      8.88786694342470     10.31292431675116
  H   9.64149783083036      7.41508295750072      9.36064959745346
  H   8.89895972399003      8.84791355296903      8.58515618386155
  C   4.60536635531425     13.26145625394772     13.18890912939688
  H   3.66134110167802     13.42640118510100     13.72234102248678
  C   8.89452278532055     12.39285466992228     14.31855670988355
  H   8.35576589153000     13.33947522625537     14.48336399768511
  H   9.69586585423257     12.31003382891918     15.07563546353405
  H   8.17548856917830     11.57273024946151     14.49213901089756
  C   12.70426997103835     12.49860674823485      8.57846100295549
  H   12.08081331752470     12.93422276843070      7.77580065920989
  H   13.75811261976662     12.75285104363151      8.37796947777312
  H   12.39126411951520     12.99739815124824      9.51316367907174
  C   10.24308281804947     15.78335636047927      8.94117585088668
  H   11.32573378186408     15.56555368703086      8.98711790199993
  H   9.81184411752344     15.57808208025929      9.93614126352808
  H   10.12836782052762     16.86506506196811      8.74328488518886
  C   6.62095428548312     10.19841963407556      6.83409070441613
  H   6.93174548257341      9.63620797398944      7.73294537235288
  H   6.73422794799444      9.52983067648091      5.96087158494401
  H   5.54971984895966     10.43922023664390      6.94449381272683
  C   14.51259026628286      7.78404209356048      8.16592416225298
  H   14.54415179066034      7.53707245025906      7.08634774030299
  H   14.41460789641667      6.83036631343880      8.71316083389846
  H   15.48715604658670      8.23347499128009      8.42397470108030
  C   10.19185899343178     15.18930218559507      6.47251890753672
  H   10.05565111518499     16.24106503759503      6.15904552438998
  H   9.73562968050935     14.55018634699312      5.69681285341072
  H   11.27833838519314     14.98366043134016      6.49015611844541
  C   8.11930253689474     16.00864913507804     13.33024745925154
  H   8.78250629029690     16.85964841840190     13.08870732398747
  H   8.68408974477030     15.31300646485232     13.97366810355037
  H   7.27707939388546     16.40566178046066     13.92699931470316
  C   5.35416159706872      9.83197836239633     10.54567171378672
  H   4.38506062231849      9.70422934291581     11.06210919551734
  H   5.64006845566531      8.84888525161035     10.12880529907149
  H   5.19765767454816     10.52706406266616      9.70383706586490
  C   3.91093045500249     13.57164380981290      9.65037556838779
  H   4.55488098547908     13.81719797010996     10.50861658536559
  H   3.25704112491454     12.73179052684240      9.94749245558003
  H   3.26185448038888     14.44464813037622      9.45068160247024
  C   6.68507778408688      9.36200571178130     12.65195968735916
  H   7.48426075486892      9.71191420597896     13.32787805399549
  H   6.97619688404255      8.36831451320509     12.26358407656093
  H   5.77075502720610      9.23026691161325     13.26012927809400
  C   3.81580657438849     12.84222115136210      7.23480445436952
  H   3.20858294850129     13.71298866061898      6.92434582863084
  H   3.11563579854263     12.03817189582677      7.52782558759989
  H   4.37573682249521     12.49487982651160      6.35058821740196
108
1_TPSSh
  Fe  8.69424576346969     12.19937193314356      9.59675628929483
  Si  9.63627095436027     12.18600903094177     12.60240701665610
  Si  7.71287809014546     11.78777824287096      6.58670964465236
  N   8.33517150314839     12.48714171906880     11.41476886066531
  N   7.66302293823276     12.70590243798885      8.11236208018475
  N   10.15209874782032     11.31652703205525      9.25554932494887
  C   7.12747330520237     14.01730127728185      8.03473374265075
  C   7.06784251578115     12.82122767471446     11.96011947540358
  C   8.00159343110714     15.12221484637015      7.82947669445269
  C   12.46804379886568     11.04407155015218      8.65323213221220
  C   5.72253079214434     14.22833193836613      8.06466522631023
  C   11.17388623874852     10.50808692062346      8.98249401491831
  C   12.07761067000131      8.25286093641097      8.74567797207954
  H   11.93894521972548      7.17175474033109      8.77626103839373
  C   10.99175518834007      9.07921111937492      9.01163128668443
  C   6.73356446354950     14.16362121142608     12.26969023900678
  C   7.45416173648261     16.38912557996337      7.59153712581472
  H   8.12143942366516     17.23266288657903      7.41577548469632
  C   6.16029970878277     11.77393619191155     12.28572391534168
  C   13.35041290794942      8.77076713613036      8.43838573203561
  C   9.51407101151402     14.95337675353375      7.82688695619917
  H   9.72817246818544     13.89976164520551      8.05818129609622
  C   7.66472194804561     15.31126540456303     11.92342920257209
  H   8.49045589462911     14.87862571133586     11.34554820378749
  C   13.51668829637414     10.16803298147595      8.39615813511120
  H   14.49767905944375     10.57700374000402      8.15262591747365
  C   7.04056886522431     12.88008577181431      5.19904000571284
  H   6.03307060242768     13.25352733768826      5.40901738488110
  H   7.00809129354410     12.30642062400402      4.26287832166339
  H   7.68312125358521     13.75438148918130      5.03962893689567
  C   5.51894948149642     14.42977938465801     12.91825235853141
  H   5.26293774716065     15.46019064407058     13.16205428045861
  C   10.39527448721575     10.45772005746497     12.48251841178462
  H   9.63340589062656      9.67051551436192     12.54093635324151
  H   11.07313218392996     10.32144743201237     13.33721728225966
  H   10.97765404154378     10.31197367428940     11.56775668079699
  C   9.46781909981486     11.27984977087507      6.10137319064619
  H   10.16797759386743     12.11909722745461      6.19000872616429
  H   9.46205753285724     10.95553542754604      5.05115373379142
  H   9.85519736560729     10.45271128388020      6.70432160943940
  C   11.02709471273116     13.43592804733960     12.33157809032794
  H   11.36534498210343     13.38618968653086     11.28922228363538
  H   11.88760341608567     13.21183089121679     12.97616809882101
  H   10.70742180072715     14.46453083287288     12.53377332209108
  C   5.22250280560190     15.51474278391327      7.82556147654786
  H   4.14492337558419     15.67542439579659      7.83554298475636
  C   6.50309750584618     10.34090763040859     11.91421664865434
  H   7.59668525743186     10.26230692685721     11.94080223441084
  C   4.95910584297605     12.08654118599117     12.92965753665549
  H   4.26535565835985     11.28920235087393     13.18887867878844
  C   6.95839096147588     16.35014500513276     11.04222628981995
  H   6.14987215126938     16.85032181163188     11.59155570966931
  H   6.52696065454724     15.88194538174315     10.15420010052450
  H   7.66432850754498     17.12270973350016     10.71304165248625
  C   4.76193212422027     13.08880884379052      8.36258348013144
  H   5.37048692676882     12.18440015736479      8.47164590874309
  C   6.07416938162674     16.59072523857440      7.57206041771784
  H   5.66612556070104     17.58114864363132      7.37933012112820
  C   9.63148813885670      8.52441433424879      9.31890957656807
  H   9.26085735384083      8.90271574031521     10.27856041549266
  H   9.64928266969351      7.43052759543097      9.35135475343884
  H   8.90671957900045      8.83899979800145      8.55684558042188
  C   4.63694334130915     13.40573359702337     13.25668089579326
  H   3.70095008403755     13.63151262188089     13.76424925033482
  C   8.90895980246675     12.32968322216123     14.34064534858304
  H   8.35723258580730     13.26216911404664     14.49946867251206
  H   9.71560516876693     12.27260514547699     15.08413861666027
  H   8.21390894328164     11.50240180783443     14.53360060351064
  C   12.64954642433299     12.53212479195776      8.57483140910314
  H   12.03597737220968     12.95225839071174      7.76824176191546
  H   13.69614701694486     12.79251457999495      8.38828701912869
  H   12.32326292030637     13.01726225446821      9.50134318557317
  C   10.18764208205535     15.81673912934381      8.90562946372160
  H   11.27116744968657     15.64383774479844      8.91769353955037
  H   9.79352909603793     15.58415204679268      9.90046599900069
  H   10.02066896835742     16.88573824753500      8.72142029646531
  C   6.66736390200907     10.21769388762471      6.71865242358680
  H   7.00564055957123      9.57487007410137      7.54046117721575
  H   6.74186809105479      9.63735607110276      5.78872613280719
  H   5.60918340093752     10.44924518456168      6.88890292842495
  C   14.49944823872501      7.84975574891303      8.12252376688128
  H   14.51333444676446      7.60456027815064      7.05059618050397
  H   14.41887162956746      6.90561510630697      8.67283303021220
  H   15.46192829374470      8.31325899406706      8.36558881241037
  C   10.11635481426556     15.23857743400771      6.44121882466845
  H   9.94341725569960     16.28096212402547      6.14343814534936
  H   9.67214046253657     14.59457367160922      5.67458084475363
  H   11.20068888577345     15.06637095841773      6.44689106327022
  C   8.25739085552745     15.97794868885921     13.17615450314442
  H   8.95579435760810     16.77514267833426     12.88987068737850
  H   8.79794695307321     15.26137337377767     13.80349272708469
  H   7.46716472770501     16.42926155385132     13.79037034583598
  C   6.06706475769631     10.05617892086580     10.46745878749019
  H   4.97586614813286     10.12326935588929     10.37185180625311
  H   6.37959212166801      9.05447867535096     10.14567023388174
  H   6.49600858921995     10.79123819043187      9.77287276063484
  C   4.03813435802937     13.32881509483217      9.69604487473896
  H   4.75039983449208     13.47002022189830     10.51224917822085
  H   3.39636844774978     12.47466215916108      9.94690602066245
  H   3.40216929098343     14.22246073303415      9.64294086901765
  C   5.93683842118188      9.29231683795679     12.87800966451973
  H   6.21505696162508      9.51402974333407     13.91538232481069
  H   6.32578124267611      8.29827097916421     12.62373025403831
  H   4.84187934260035      9.23559221961613     12.82572284649396
  C   3.74497507127030     12.85228320388812      7.23391877787056
  H   3.10701009011133     13.73290380924659      7.08354569985143
  H   3.09039386309551     12.00786501412395      7.48553703380652
  H   4.23463644769235     12.62726902317550      6.28001156758528
108
1_PBE0
  Fe  8.70840209202912     12.26015994785016      9.58567265084242
  Si  9.67110073900010     12.28037096552223     12.61927849264792
  Si  7.79648454985166     11.84962713632313      6.53648928846108
  N   8.38540683028287     12.55386477647414     11.41708516616588
  N   7.73373355148513     12.76844564873320      8.05773406352672
  N   10.14087881824412     11.28737058832631      9.25003886035227
  C   7.12420367148836     14.04415785852177      7.97477475074625
  C   7.11244183717506     12.85492261028114     11.95798571884159
  C   7.92786641993914     15.17971005605843      7.68597500523335
  C   12.43156787731315     10.92244244993269      8.64485274667001
  C   5.72159976302004     14.19703757761034      8.08480239267407
  C   11.11714326852364     10.44483066068536      8.99352653484702
  C   11.93443864671544      8.15589099404462      8.79321383258898
  H   11.75915769557660      7.08056995314350      8.84722492518794
  C   10.88667135143365      9.02134205221237      9.05399556525984
  C   6.74300744810681     14.18539594031831     12.26616894035097
  C   7.31943793477270     16.42196598651983      7.50580021528117
  H   7.93368778900865     17.29148145010574      7.27698140226589
  C   6.22844162817122     11.79176424143242     12.28135189869010
  C   13.21865636555815      8.62010150173492      8.46065813388089
  C   9.43322316702734     15.04051619784817      7.56957712477629
  H   9.62953055855069     13.99749127094541      7.28991898509082
  C   7.64443595730608     15.35743040739600     11.93819208221873
  H   8.49713918638187     14.94911121924845     11.38474447935350
  C   13.43797484490307     10.00618049511766      8.39220401910318
  H   14.43193551276012     10.37096762678905      8.12986522737920
  C   7.22330576172433     12.97344303820885      5.13787049976817
  H   6.23574260462050     13.41121957368891      5.31685620781084
  H   7.18706430287577     12.40588582835214      4.19896469590945
  H   7.92822378469138     13.80365782721048      5.00553208914693
  C   5.52158028026571     14.42188621146065     12.90409653806783
  H   5.24042530190516     15.44675726461019     13.14646989737379
  C   10.45127827953855     10.56545150498577     12.52430697167434
  H   9.70805164935330      9.77269240145850     12.67470631741743
  H   11.18891055152275     10.47998825793702     13.33401119664473
  H   10.96995577403590     10.38374310041213     11.57888637731827
  C   9.53034720448093     11.26261961588500      6.08033133839116
  H   10.27454045648953     12.06439098227259      6.15547960870381
  H   9.50646022508814     10.92905715436051      5.03377194100940
  H   9.87477604911599     10.42155168324763      6.68934191638908
  C   11.04762447554644     13.54237627228098     12.36578130829214
  H   11.44917550121946     13.46193035054663     11.34843803358197
  H   11.87208114255058     13.36517846113659     13.06838988560635
  H   10.69129939176977     14.56924199733492     12.50800911954812
  C   5.15587474867967     15.46094311182397      7.89250597745153
  H   4.07478761639639     15.57447172036114      7.97242611523432
  C   6.59582570869874     10.36598037569163     11.92336986259722
  H   7.69132912106313     10.32432668759228     11.89366882823705
  C   5.02018311111533     12.07553710925646     12.91714112978391
  H   4.34429893670432     11.26143831085729     13.17426656543847
  C   6.93901310922140     16.36165093647861     11.03088892962566
  H   6.09226549180359     16.83913722133296     11.54172695390584
  H   6.55620982751800     15.87792207122619     10.12861399378790
  H   7.62708595944387     17.15833230044696     10.72085503197957
  C   4.81661189303167     13.02069501271298      8.37990782633796
  H   5.46902993437694     12.15210146677011      8.52300534623317
  C   5.93921372316802     16.56978770651255      7.59942499409137
  H   5.47938343187391     17.54542056991576      7.44959658749195
  C   9.52131881178548      8.52396987591225      9.39683785530415
  H   9.18627357578635      8.92664819571002     10.36023853884250
  H   9.49561252685505      7.43088107819660      9.44278811428928
  H   8.78863662115542      8.85769445601454      8.65078259857674
  C   4.66427007930054     13.38197544996800     13.23870769034571
  H   3.71992902339839     13.58634694836166     13.74098067838089
  C   8.93764940868001     12.42239241151525     14.34784031416549
  H   8.38222021080840     13.35240635445290     14.50520822801719
  H   9.74298925368230     12.36668395224431     15.09185723872675
  H   8.24399907909746     11.59369572098327     14.53723722718200
  C   12.66948901412046     12.39388022430272      8.56005890005828
  H   11.94538144959371     12.86669711521358      7.88586126701129
  H   13.68139079334331     12.61373173730085      8.20591360878061
  H   12.53355892876779     12.86952993991112      9.53951586353232
  C   10.10536636117319     15.28159003778136      8.92222572272933
  H   11.19314435061684     15.15467715448806      8.85820477828454
  H   9.73816882726636     14.59360191740248      9.69673547163239
  H   9.89845908431011     16.29700447491008      9.28419533352043
  C   6.71513726058646     10.30768886129694      6.63165110283209
  H   7.02210947623899      9.66495616102225      7.46606155524490
  H   6.81580681008433      9.72384172251084      5.70720441909747
  H   5.65528190788919     10.54871992552475      6.76755662371193
  C   14.32034571502967      7.65463050015895      8.14890987531998
  H   14.30255443122992      7.38018270596328      7.08422828389905
  H   14.21767862801220      6.72779549077532      8.72422322791304
  H   15.30538296203644      8.08561733850471      8.35826882314315
  C   10.05302898342243     15.92792882917741      6.49393206775661
  H   10.00191104427722     16.99265080177138      6.75530315509425
  H   9.55134433643796     15.79595132592190      5.52780069408599
  H   11.11400632957486     15.68018008500886      6.36282673837153
  C   8.18300887758897     16.04539867755692     13.19335800901717
  H   8.85530028014861     16.86955811887519     12.92092625137063
  H   8.74090387590326     15.35455338881052     13.83483210982681
  H   7.36685066320384     16.46847260510801     13.79404167409638
  C   6.09793547259552     10.02545712120423     10.51798606168313
  H   5.00183492145375     10.06897144188098     10.47126622222306
  H   6.41180148638214      9.01835930912477     10.21370147740049
  H   6.47412201827408     10.73927289988737      9.77311749424143
  C   4.03150685193760     13.22987515774626      9.67187650803312
  H   4.69779515062817     13.43503225765421     10.51403140791090
  H   3.44217055366036     12.33709173866715      9.91713616571730
  H   3.33249014852429     14.07238688079976      9.58485296211711
  C   6.12414200949147      9.33018612156024     12.93891372955777
  H   6.44738981240191      9.58893114352697     13.95456508440592
  H   6.53417935327753      8.34238785772516     12.69307904312506
  H   5.03122524519420      9.22953701280862     12.95083796137266
  C   3.87517285879260     12.71865454202186      7.21292901458113
  H   3.18198469571543     13.55157088747550      7.03543327061123
  H   3.27091695501848     11.82674097488278      7.42475304206492
  H   4.42259663073124     12.54267133083163      6.27996192750604
58
1_trunc_Hopt
  Fe  8.63521718568861     12.18947028036260      9.55532634254034
  Si  9.69699360861955     12.29714350704737     12.57528107933587
  Si  7.71279674528881     11.85063796307170      6.53376439503572
  N   8.42283686724547     12.55686348944816     11.39745709717282
  N   7.62554622975305     12.73829045763446      8.03980150992860
  N   10.00918387695856     11.18182509158333      9.19183281602932
  C   12.33877126102949     10.93604180535498      8.65135774778828
  C   11.05576035473598     10.37120738155086      8.96294954609230
  C   12.00641918501862      8.16138078131444      8.83018106229800
  H   11.89490542580090      7.07111247957060      8.91491578975351
  C   10.91008845446208      8.96531713708679      9.04896755675672
  C   13.26286434813482      8.69387434149385      8.54384258270790
  C   13.39964735601290     10.07158343699852      8.45762025023812
  H   14.38969646495229     10.49402475543861      8.23194531990922
  C   6.92468449055856     12.84354851303365      5.16210689680280
  H   5.86434571990005     13.09102224340088      5.35089775803484
  H   6.96532454524105     12.26349655839188      4.22205178847576
  H   7.46500921176140     13.79210040133404      4.98746051950018
  C   10.50986168309290     10.62870720710537     12.43064157558729
  H   9.76262691864328      9.81493310527095     12.44492772192014
  H   11.17928297171464     10.47919079918700     13.29853702429800
  H   11.11638984176507     10.51385053452007     11.51817606991566
  C   9.45143889938445     11.47742941155053      5.95113467650905
  H   10.06781882977593     12.39246527751712      5.88471237947091
  H   9.39717559375799     11.03743119483093      4.93771456344537
  H   9.97985445022257     10.76185469010397      6.60152415448555
  C   11.01442657734792     13.59765826894339     12.39651502901189
  H   11.44032946421702     13.57226460931907     11.37690460707381
  H   11.84298816713157     13.43632739181693     13.11068615947004
  H   10.61648728353482     14.61527607835569     12.56313706857085
  C   9.57306215283745      8.37743506011727      9.43320372567673
  H   9.14191989379841      8.91708028776679     10.29386806926240
  H   9.66292217412422      7.30701821904876      9.68095373339401
  H   8.84238242478420      8.47688793576435      8.60772853500110
  C   8.98935452703765     12.36431974220799     14.30468151811871
  H   8.51034882266367     13.32972911305333     14.54881964796747
  H   9.80447695530808     12.20760538838461     15.03487761033276
  H   8.24200149239960     11.56672408946893     14.47020750338969
  C   12.49564219361207     12.41405876573805      8.54880845663105
  H   11.72243104853275     12.84921685290785      7.89025871868033
  H   13.49197584002401     12.69016809477123      8.16567734369309
  H   12.36040588616116     12.90047484178640      9.53380744500819
  C   6.84801459964397     10.20578788620149      6.70557904122726
  H   7.31925025532977      9.61738292296759      7.51402743161534
  H   6.91704996631780      9.61320805490235      5.77468978581681
  H   5.77818980369600     10.31882102047746      6.95925459541694
  C   14.44915791842414      7.77394091295567      8.34488608291132
  H   14.47533981350328      7.37882845611778      7.31043425282670
  H   14.40094887211343      6.90294741156213      9.02149204483637
  H   15.40433129907165      8.29767831155278      8.51963613213637
  C   6.76075980503180     13.92322627758250      8.13451976107593
  H   7.00527208924822     14.68312290605884      7.36295821210959
  H   5.67888430175022     13.68843683539274      8.02200410554324
  H   6.87709450039334     14.42588938284807      9.11422773370409
  C   7.13226430256074     13.08378874161924     11.86401067264519
  H   6.40385674040813     13.15312441198812     11.03283822382573
  H   6.66639397735034     12.43195018237034     12.63258445594461
  H   7.20680882312308     14.10152356274897     12.30743035904966
