40
Coordinates from ORCA-job geom
  Ni  5.74163696704127      4.37941133905885      7.79464652024801
  Ni  4.64019646637791      4.56788492592545     10.32682302318059
  N   7.75030489064090      4.87693015753217      8.43914901000117
  N   2.63152574594387      4.07040336843722      9.68231600309976
  N   6.66629330369463      2.72510987189656      6.65656672511637
  N   3.85905652012825      3.87284087992849      6.84676155471476
  N   6.01222155535665      5.82743019011808      6.14525914501839
  N   3.71557689105206      6.22219932447694     11.46491301563778
  N   6.52278211786623      5.07443002966203     11.27470188046370
  N   4.36959622474523      3.11985622331158     11.97619790539062
  N   4.71823307742556      6.18274292867586      8.73172112354255
  C   5.59850782619158      6.93461723987137      9.05461667008449
  O   6.49895490685917      7.62672808528224      9.39009074500840
  N   5.66359435300419      2.76454823629692      9.38973051793710
  C   4.78329662703639      2.01268320314318      9.06687589126591
  O   3.88282527808027      1.32058153945110      8.73144822839578
  H   6.19609364535665      5.48947104351519      5.20268539380325
  H   6.74081947400223      6.51538195618226      6.33011153578084
  H   3.99574945295766      3.77264410006638      5.84253159537781
  H   3.19087729157309      4.63267271787022      6.95197855990576
  H   6.98581993137418      5.93577354152252     10.98426524467244
  H   7.19095410403346      4.31459432076239     11.16946727213049
  H   4.39362875411394      6.91440671777447     11.78039568315275
  H   3.14096189210437      6.01924210565624     12.28039115950658
  H   7.24095622267281      2.92807430790135      5.84112420270267
  H   5.98825591628018      2.03291079285089      6.34103543158111
  H   3.64100506779408      2.43190426879454     11.79131849772532
  H   4.18569696545003      3.45780617175163     12.91876965532423
  H   8.37924788781526      4.84877671249681      7.63859280898060
  H   8.10951608633620      4.17833199628707      9.08559068625021
  H   2.27234699011444      4.76901263108213      9.03586823709197
  H   2.00257169021588      4.09857470827207     10.48286293069152
  H   7.26248808455820      2.21504908907204      7.30627502074839
  H   7.90131726790974      5.79353286693213      8.86089280219689
  H   6.38609626962835      5.17461196056174     12.27893427877747
  H   5.22575623418895      2.57063603533972     12.03204172070799
  H   3.11934031492123      6.73224891387977     10.81523434381152
  H   2.48049578192713      3.15380402720744      9.26057153647536
  H   3.39602065941481      3.01149950073226      7.13720793579996
  H   5.15606126381270      6.37665197042051      6.08943550769911

40
Coordinates from ORCA-job geom
  Ni  5.76567487980874      4.37629021807405      7.73885949711117
  Ni  4.61615940629755      4.57099846605112     10.38260937337144
  N   7.77178771716013      4.87767416838565      8.41000763131924
  N   2.61004020876395      4.06969150040863      9.71145551514561
  N   6.68595183391331      2.71478291389730      6.62169189287328
  N   3.86448706427065      3.86957322419927      6.81479047074172
  N   6.02650109061802      5.83586125092154      6.10810124726607
  N   3.69595535435043      6.23253502357695     11.49979722356436
  N   6.51735430145590      5.07767170395748     11.30666956575566
  N   4.35529870221533      3.11140605356244     12.01334103921113
  N   4.73992498371998      6.10606892064631      8.75063667137428
  C   5.59829008806438      6.89108905314616      9.05244346081101
  O   6.48066956314175      7.61377053087715      9.36869646004477
  N   5.64189997714355      2.84121096881163      9.37079936642825
  C   4.78348920233188      2.05621292822930      9.06906480648594
  O   3.90106185320608      1.33355404377253      8.75289361082018
  H   6.20853816801261      5.49988701111597      5.16452958961725
  H   6.75819672046086      6.51975714630395      6.29525755301308
  H   3.96481368495509      3.76942133157285      5.80632116081348
  H   3.20488370694039      4.63278121645117      6.94596893143607
  H   6.97552644498709      5.93586737763424     10.99994930362736
  H   7.17694977953559      4.31446259012751     11.17545880405884
  H   4.37595969664660      6.91916537932572     11.82273225735100
  H   3.11223730954618      6.03197581164745     12.30929754129379
  H   7.26977105255853      2.91536013121272      5.81226912481408
  H   6.00597783649555      2.02817287764982      6.29865120390430
  H   3.62362813076061      2.42750156200208     11.82611595125484
  H   4.17318794900024      3.44735643313478     12.95690692524406
  H   8.42770351300387      4.84929640553514      7.63147009020940
  H   8.10722901866281      4.17903213485645      9.06898553225762
  H   2.27466129647712      4.76835569147060      9.05246914902028
  H   1.95410717332921      4.09810551619243     10.48997721384680
  H   7.27423877848697      2.20093216746218      7.27561717558540
  H   7.90929393064266      5.79347801859150      8.83793575996030
  H   6.41703477995790      5.17778976668744     12.31514296697971
  H   5.20998127269365      2.55993471518615     12.06902206508458
  H   3.10757958550998      6.74635928233184     10.84593116289840
  H   2.47249595161272      3.15389483343996      9.28352469842382
  H   3.40631466084533      3.01138636837031      7.12153554365795
  H   5.17182333241660      6.38734526318012      6.05247246332331

40
Coordinates from ORCA-job geom
  Ni  5.79103176165244      4.37295443504918      7.68165643683321
  Ni  4.59080147906075      4.57433419609903     10.43981059234169
  N   7.79382993024137      4.87837618411993      8.37553805195154
  N   2.58799145207963      4.06901060701272      9.74592940067634
  N   6.70634484049221      2.70425942442607      6.58591810545208
  N   3.87391190005558      3.86674060665095      6.77913774194813
  N   6.04114513412077      5.84512733397792      6.06979668308438
  N   3.67558952395253      6.24307014384869     11.53557506532997
  N   6.50793681812039      5.08048435132900     11.34231029914598
  N   4.34063974576957      3.10213264618304     12.05163456837279
  N   4.76225190451846      6.03469590042950      8.76856515414961
  C   5.60062391853869      6.84800102605255      9.04979621264108
  O   6.46705747066212      7.59822965060669      9.34537377584279
  N   5.61957187774559      2.91258259380361      9.35286150737312
  C   4.78114136260610      2.09930375983883      9.07172870507840
  O   3.91464678941517      1.34910127031785      8.77626368534338
  H   6.21699334079201      5.51136469630753      5.12432708737064
  H   6.77787252171738      6.52349141908848      6.25685649828797
  H   3.93835528468948      3.76771477688947      5.76770497185390
  H   3.22251269131965      4.63199131135265      6.93643787730174
  H   6.95918497535072      5.93654938391698     11.01991195799229
  H   7.15931902482742      4.31522798074138     11.18496853790063
  H   4.35765662589637      6.92124862467579     11.87129239892100
  H   3.07759417568576      6.04498595840938     12.33512378237358
  H   7.30448395920726      2.90237423858352      5.78648469908016
  H   6.02432392888621      2.02611274915267      6.25004445459062
  H   3.60396392745962      2.42374136810967     11.86446687915434
  H   4.16466178276225      3.43586479725648     12.99709073023621
  H   8.47417779786764      4.84742361395002      7.61846937846739
  H   8.10796569010828      4.18384538674344      9.04908678571393
  H   2.27393014784900      4.76356329977992      9.07236830090565
  H   1.90762442952460      4.10001116221869     10.50297886888516
  H   7.28097810042862      2.18360956347530      7.24658962233801
  H   7.91594768832395      5.79589391443582      8.80452666281175
  H   6.44350308830855      5.17946760258887     12.35374785015094
  H   5.19299258443054      2.54670310975780     12.10305903616367
  H   3.10082755917099      6.76367756286883     10.87498226126150
  H   2.46582756307403      3.15149882445447      9.31694153920346
  H   3.42266879258498      3.01068406432120      7.10156667242417
  H   5.18880841070310      6.40059046117593      6.01846716104648

40
Coordinates from ORCA-job geom
  Ni  5.81537775790783      4.36883272217186      7.62319458204708
  Ni  4.56647551306257      4.57846714321664     10.49826568537123
  N   7.81456801851519      4.87576741292533      8.33480920896100
  N   2.56728524860587      4.07152617023023      9.78664609989281
  N   6.72155405328597      2.69030438890325      6.54861686098029
  N   3.88875069370770      3.86336202188355      6.73329863565690
  N   6.05748527239991      5.85391508217756      6.02934866195232
  N   3.66027140710933      6.25700133844103     11.57282371997790
  N   6.49307981538941      5.08394191899866     11.38820129799832
  N   4.32432961181792      3.09338054092313     12.09210449185189
  N   4.78488709918903      5.96510215088895      8.78120198654149
  C   5.60045254959389      6.80452516451491      9.05190555152681
  O   6.44822465680035      7.57930557603371      9.33873835973779
  N   5.59699168229762      2.98220653322227      9.34026828223148
  C   4.78142727145748      2.14277617350586      9.06958654129972
  O   3.93365219814362      1.36798932405520      8.78277740162022
  H   6.22949645008705      5.52437691149164      5.08173614521790
  H   6.79787955916832      6.52745947910868      6.21881486592719
  H   3.92322094097613      3.77317364091570      5.71969649042881
  H   3.24174609616958      4.62610089731955      6.91838041609666
  H   6.93428163914557      5.94233557726177     11.05815094271088
  H   7.14010047351031      4.32121502561968     11.20312543954385
  H   4.34593521853986      6.93108254220216     11.90916273208532
  H   3.06020244875729      6.06181336583576     12.37149161609259
  H   7.32153922182245      2.88550766130236      5.74988974190470
  H   6.03587938853253      2.01619790208862      6.21235057993043
  H   3.58404566215754      2.41974560746346     11.90252666688230
  H   4.15211454376367      3.42292796192788     13.03967682676013
  H   8.51827092504811      4.83871860540327      7.59984046398900
  H   8.10503709866799      4.18646065673557      9.02413732749011
  H   2.27678630566040      4.76082585853624      9.09732381332294
  H   1.86359658923629      4.10856285712860     10.52162930353141
  H   7.29430343516848      2.16759058813876      7.20925018916349
  H   7.92323207276505      5.79558204636685      8.76255233663258
  H   6.45858058783971      5.17411359765425     12.40180398538478
  H   5.17481317441676      2.53480190255286     12.13986421157804
  H   3.08760364167532      6.77973839419467     10.91213772360165
  H   2.45862855368748      3.15170811267494      9.35890832179722
  H   3.44754871090789      3.00497823813765      7.06337380919981
  H   5.20705441301241      6.41258890784684      5.98175868308068

40
Coordinates from ORCA-job geom
  Ni  5.83932571560577      4.36430320594966      7.56376638228251
  Ni  4.54251070454792      4.58299629731420     10.55770747359359
  N   7.83299184504577      4.87143417565459      8.29448789782881
  N   2.54884740837132      4.07586700845203      9.82697445656959
  N   6.73885591756609      2.67839176673072      6.50818124825335
  N   3.90415458681108      3.85680072170699      6.68850881966988
  N   6.07246724434646      5.86061279566095      5.98703377869370
  N   3.64296974923588      6.26890407228898     11.61328955823914
  N   6.47768169417230      5.09050527032499     11.43296175624323
  N   4.30936879226921      3.08669035742389     12.13444006501910
  N   4.80376737489889      5.89566889198189      8.79119035212835
  C   5.59908407808748      6.75619429828311      9.05505119961668
  O   6.43043487304057      7.55163454972346      9.33608493092856
  N   5.57806947965731      3.05163114515905      9.33028567094792
  C   4.78275792942051      2.19110481907517      9.06641260111007
  O   3.95141238622807      1.39566415708662      8.78536456958110
  H   6.23404135337932      5.53455720935369      5.03642891714024
  H   6.82062347246770      6.52574225448755      6.17516642156691
  H   3.91040081450125      3.77087857762790      5.67407270350262
  H   3.26132492300632      4.61710375898967      6.89659090741337
  H   6.90849487908423      5.95025901025862     11.09261031761472
  H   7.12051352907434      4.33020631412596     11.22487145998302
  H   4.33098026301182      6.93636493376882     11.95762862581047
  H   3.03547047197944      6.07377747097468     12.40629594889100
  H   7.34631472001453      2.87351370815502      5.71514267680720
  H   6.05083938097916      2.01091379186485      6.16388707977822
  H   3.56121312925189      2.42156089272759     11.94630546965002
  H   4.14779179776799      3.41274755731030     13.08504385438065
  H   8.55993941916564      4.82926110532283      7.58297475763963
  H   8.09777405469893      4.18621008122238      8.99804046312515
  H   2.28407886465306      4.76109186862385      9.12341748871763
  H   1.82189159899126      4.11804548749537     10.53847874197231
  H   7.30432485633476      2.14970103365551      7.17030986529550
  H   7.92795340324606      5.79301887113070      8.72176781797852
  H   6.47144080237521      5.17642129560009     12.44739840714230
  H   5.15547825333178      2.52085202189914     12.17339368476814
  H   3.07754044048437      6.79761476951114     10.95114292510414
  H   2.45388602172123      3.15428225002848      9.39969478090294
  H   3.47333591852021      2.99705073076926      7.02886274807715
  H   5.22635785265464      6.42645147228008      5.94808317603227

40
Coordinates from ORCA-job geom
  Ni  5.86329092504385      4.35954618405925      7.50211412168223
  Ni  4.51855158318196      4.58774719295370     10.61933707189475
  N   7.84894887373712      4.86698037225736      8.25091418317441
  N   2.53287988348557      4.08035869453798      9.87055278795316
  N   6.75837003260045      2.66731957173416      6.46449083997409
  N   3.92239774856237      3.84840794514318      6.64516125662859
  N   6.08748705957537      5.86594136613451      5.94225030580422
  N   3.62353901973229      6.28001656003161     11.65695795869506
  N   6.45944000403637      5.09884224572240     11.47632031747868
  N   4.29429697777828      3.08132842287552     12.17917439297716
  N   4.82129828434084      5.82837059790594      8.80383200084492
  C   5.60111095352819      6.70509926446226      9.05910213391448
  O   6.42263139930606      7.51417502305149      9.33476792469923
  N   5.56054488271774      3.11892095976005      9.31760866141255
  C   4.78070229420254      2.24219723277868      9.06241387284668
  O   3.95914596751184      1.43312820848748      8.78683402771732
  H   6.24933103880185      5.54250113385776      4.99082268286094
  H   6.83652580354843      6.52893120054449      6.13402727594175
  H   3.90307486749920      3.76171843291459      5.63106705666020
  H   3.28328653813055      4.60683482781901      6.87061356240379
  H   6.87942145531969      5.95861453850796     11.12244750851766
  H   7.09855007102161      4.34041291069107     11.25087325004677
  H   4.31173208495143      6.94019540775141     12.01444128879946
  H   3.00301770173861      6.08533756140960     12.43991205137708
  H   7.37907512572420      2.86204813894621      5.68169474353024
  H   6.07022304594851      2.00721428312904      6.10678455591088
  H   3.54540168316001      2.41822894429272     11.98721181687534
  H   4.13217687699197      3.40473827639783     13.13056530191737
  H   8.59604809321017      4.82482596198734      7.56078571441101
  H   8.09159440134616      4.18268649859926      8.96327562006649
  H   2.29023384062570      4.76465616482893      9.15819489174147
  H   1.78579571112360      4.12253012726072     10.56069686316740
  H   7.31101069634780      2.13152502456964      7.13175265445127
  H   7.92941790283544      5.78835926989114      8.68169066109248
  H   6.47873365259406      5.18551695197283     12.49041639297127
  H   5.13995070979404      2.51485644990009     12.21817512786978
  H   3.07072244590785      6.81571640688898     10.98976640145041
  H   2.45238326790500      3.15898017050367      9.43978040072453
  H   3.50243269680674      2.98863757033193      6.99905823046972
  H   5.24190439932618      6.43253390510794      5.90345408904480

40
Coordinates from ORCA-job geom
  Ni  5.88919616285625      4.35321274494548      7.43780666297027
  Ni  4.49264219706899      4.59407993146469     10.68366375450747
  N   7.86312738436277      4.86259327277589      8.21020010425716
  N   2.51870287894398      4.08471518283755      9.91127818657694
  N   6.78288677864963      2.65874357104719      6.41742258902672
  N   3.93971470608455      3.83995333734314      6.60989270680788
  N   6.10240616063331      5.86646941563898      5.89327854215694
  N   3.59896486740528      6.28855688673505     11.70404507966157
  N   6.44212652322157      5.10733939760340     11.51156559309220
  N   4.27942783999211      3.08082218784068     12.22819073363361
  N   4.83575262489375      5.76210272374324      8.81541581325942
  C   5.60257610501984      6.65230987212559      9.06186514818278
  O   6.41712681260346      7.47238515607070      9.33187089813006
  N   5.54608160036574      3.18518784616327      9.30604953709680
  C   4.77924064849005      2.29499453982359      9.05960423192752
  O   3.96467138585028      1.47493539032718      8.78960405205830
  H   6.25659917127213      5.54478670356479      4.93999605303388
  H   6.85681500609509      6.52363245368856      6.08373029291272
  H   3.88228187135674      3.76779349198552      5.59628810733687
  H   3.30828872639824      4.59257323105930      6.87313653791844
  H   6.84497620342179      5.97298311729582     11.15178596550223
  H   7.07355200631046      4.35471609441245     11.24833058649815
  H   4.28437996840022      6.92822299120865     12.10154203589741
  H   2.94417103034803      6.09006676461256     12.45757148694809
  H   7.43769847519299      2.85724013355740      5.66391340434259
  H   6.09747636880220      2.01908776568093      6.01990109067790
  H   3.52502374714229      2.42365673823235     12.03772801178371
  H   4.12522228122285      3.40250092448922     13.18147253314925
  H   8.63269055662418      4.81785166843935      7.54562506113848
  H   8.07900566455595      4.18117366878696      8.93380577824868
  H   2.30283101600071      4.76614275108089      9.18767790889293
  H   1.74914150142596      4.12945989986128     10.57585510652138
  H   7.29995876825803      2.10106651981635      7.09528604354566
  H   7.92763562156953      5.78521564073479      8.64124507413957
  H   6.49955716103408      5.17950863845536     12.52516978092718
  H   5.12196535871803      2.50933327133075     12.26083749709896
  H   3.08187436855945      6.84622124345883     11.02618536316585
  H   2.45418404552507      3.16209697964862      9.48022580238468
  H   3.53686612947667      2.97430665315064      6.96966661181260
  H   5.25987027584735      6.43796119896268      5.86064023277643

40
Coordinates from ORCA-job geom
  Ni  5.91596519748666      4.35123126522057      7.36633938197507
  Ni  4.46586993889698      4.59607905594187     10.75510852296102
  N   7.87134276557392      4.85046771995370      8.17084181322039
  N   2.51049306531922      4.09677138436510      9.95062464499473
  N   6.73978441430425      2.62876811204292      6.34344112426468
  N   3.95875533146912      3.85692944041927      6.56902244664316
  N   6.18486000880947      5.88443515468230      5.85643544789446
  N   3.64200122456382      6.31844230390682     11.77814385664007
  N   6.42307740224702      5.09048348394820     11.55239447480855
  N   4.19701475209048      3.06289658292679     12.26504930307502
  N   4.84772308861658      5.69783387953000      8.82346813321658
  C   5.59367134504626      6.60184340540490      9.07569033087363
  O   6.39742086061830      7.43348951304113      9.35633250179343
  N   5.53408957821151      3.24947772414136      9.29801907745670
  C   4.78818724268367      2.34547476022697      9.04563885055169
  O   3.98449018283115      1.51383509573076      8.76482718670410
  H   6.86528043784199      5.68572947585486      5.12581863468943
  H   6.50411985550049      6.74647437828887      6.29729140233654
  H   3.87469854702161      3.76825580056124      5.55871809382399
  H   3.34570102214490      4.62194368646233      6.84067557242757
  H   6.82711822566534      5.94496947981350     11.16788177965864
  H   7.03615170791723      4.32545960676458     11.28081428945335
  H   4.26140496945163      7.11988386418628     11.66308041672627
  H   3.49788273100168      6.22872827983634     12.78181904784896
  H   6.88460646992606      2.71859353518362      5.33987731128244
  H   6.12002863593067      1.82752137538458      6.45796127342429
  H   3.87814376256971      2.20074310962424     11.82413615488528
  H   3.51629481249942      3.26145288440259     12.99542770340854
  H   8.66435805816294      4.81397931841638      7.53416173268389
  H   8.05725995765831      4.16389596146591      8.89818120499181
  H   2.32450025539545      4.78339804007105      9.22335585506318
  H   1.71748984600402      4.13313549618921     10.58732667368349
  H   7.63397435419418      2.32438011575881      6.72255392493110
  H   7.91686518854136      5.76919659987151      8.61267798012451
  H   6.50714035295023      5.17925488494933     12.56268971317961
  H   5.05304164997585      2.80705198509865     12.75241504185869
  H   2.74745109978356      6.62246461411674     11.39958945766872
  H   2.46502507067693      3.17808207053838      9.50870116843609
  H   3.55469512715689      3.00241735800131      6.95345700652858
  H   5.32874146326084      6.14054919767679      5.36937146381130

40
Coordinates from ORCA-job geom
  Ni  5.95619760534971      4.34377988871255      7.28356807099934
  Ni  4.42563665457157      4.60362344757730     10.83792407519285
  N   7.88319619777267      4.83679677703444      8.12962296907115
  N   2.49901789623803      4.11021550817748      9.99113788944715
  N   6.76441643116973      2.61990454015794      6.26896380715128
  N   3.99066443534223      3.85681479676299      6.53456104684031
  N   6.22586637394738      5.88546058959068      5.79589650202242
  N   3.61650808210677      6.32701274699742     11.85264074876721
  N   6.39083375496387      5.09119214437893     11.58753596600923
  N   4.15592149727194      3.06190560650502     12.32555372512997
  N   4.84986798138026      5.63784649627340      8.82655423120438
  C   5.60205288622413      6.53601523184176      9.07659397804160
  O   6.42153651144679      7.35623522036550      9.35928703661116
  N   5.53257504432191      3.30982503048779      9.29538388475609
  C   4.78111276743190      2.41118512940744      9.04488311909320
  O   3.96234508946481      1.59044718763766      8.76160966642217
  H   7.00327643815309      5.74393868300172      5.15411278249053
  H   6.41555131293473      6.77290230192541      6.26107391470702
  H   3.85891543794042      3.77875843263814      5.52874507793073
  H   3.39537545169388      4.62105662002286      6.84575675920677
  H   6.77822726237129      5.94790809017763     11.19009251643160
  H   6.98635335191525      4.32702678972504     11.27659617833291
  H   4.13395599197663      7.15977592239555     11.57262102850791
  H   3.66982453038073      6.30264587499337     12.86892192791444
  H   6.71235433722474      2.64470705771934      5.25262756964207
  H   6.24571844411601      1.78760160876147      6.54804345601605
  H   3.96723849774623      2.17429032428005     11.86031010996057
  H   3.37789816546941      3.20294871982554     12.96669923747918
  H   8.70258672214137      4.80146397433737      7.52761465757701
  H   8.03373778395457      4.14810095071340      8.86331102581789
  H   2.34857419791545      4.79903524917026      9.25754357838764
  H   1.67938207093235      4.14519308048321     10.59283243285222
  H   7.73639009197040      2.41205487122588      6.48721295096968
  H   7.90756617355850      5.75431007709659      8.57658323911850
  H   6.52231839992351      5.16939121937471     12.59337540322079
  H   4.96646007256293      2.88530036643731     12.91487316293943
  H   2.64404167134703      6.53371449379665     11.63550474213396
  H   2.47502148383437      3.19280982151847      9.54393836173519
  H   3.60321477296467      3.00012279038418      6.93200765361374
  H   5.41497812796866      6.06269233808746      5.20724551625440
