40
Coordinates from ORCA-job geom
  Ni  5.73385660657569      4.38160691781655      7.80827874204003
  Ni  4.64797144461733      4.56568532225992     10.31318529535297
  N   7.74320396850650      4.87226986989250      8.45052118141790
  N   2.63861633595760      4.07510011945884      9.67093496201211
  N   6.62798660400408      2.70394494809279      6.66612062813026
  N   3.85568793346032      3.87990061668334      6.85005285939913
  N   6.02897290171568      5.84928021796403      6.16963208344429
  N   3.75394107372654      6.24337463760535     11.45537690885682
  N   6.52615449854092      5.06733982189017     11.27140440665454
  N   4.35281725631031      3.09798813525042     11.95180069306643
  N   4.73994343049586      6.16849003668978      8.73924835523086
  N   5.60270076514609      6.95048246488647      9.05942278831993
  N   6.41954228833748      7.67315272144225      9.36415169343636
  N   5.64186880885010      2.77879389894915      9.38219409657063
  N   4.77907405672342      1.99681602934238      9.06208231824547
  N   3.96219350423012      1.27415758040975      8.75743158472926
  H   6.31516860064789      5.53607699768371      5.24425773436942
  H   6.69169312096096      6.58112327349163      6.42211345697403
  H   4.01286180640447      3.77347669669326      5.84946020599278
  H   3.17864579306288      4.63423831765799      6.93591572450057
  H   6.98843516703540      5.93014704539019     10.98511161739123
  H   7.20316635726279      4.31297751181937     11.18551868699627
  H   4.43746639617021      6.97138430107397     11.65933608372650
  H   3.27480225536198      6.07044485915485     12.33671128793483
  H   7.10739296819331      2.87691690649347      5.78494007873231
  H   5.94448687330052      1.97598478160481      6.46190350221577
  H   3.69016129452790      2.36612217712709     11.69921500488007
  H   4.06649107296538      3.41115248352183     12.87714780780657
  H   8.36255760161591      4.84962505614810      7.64236223271175
  H   8.11610653999354      4.17672225652687      9.09238955765828
  H   2.26578508273799      4.77069538381855      9.02907633857281
  H   2.01924491586919      4.09776386001270     10.47907978411190
  H   7.30593614813554      2.24623491456269      7.27283220116191
  H   7.89267798548529      5.78956771743126      8.87063102870911
  H   6.36899203810176      5.17375031368573     12.27200031000490
  H   5.23399369432865      2.60357657183127     12.07949082271620
  H   3.07578656387089      6.70101071942044     10.84883937192648
  H   2.48909226818894      3.15782379363017      9.25079726810575
  H   3.39343258132184      3.01708363389801      7.13635861949671
  H   5.14780139725730      6.34372708868702      6.04204267639433

40
Coordinates from ORCA-job geom
  Ni  5.75789009804094      4.37800940651766      7.75226098710700
  Ni  4.62391514402079      4.56927267775120     10.36918226655533
  N   7.76348897609992      4.87160355216076      8.42360767628824
  N   2.61829660705227      4.07584030795100      9.69782713754517
  N   6.64719332282464      2.69231470264989      6.63268448447183
  N   3.85957272830438      3.87788419922254      6.82241343398771
  N   6.04300637977975      5.85864995233623      6.13430129382116
  N   3.73489498376039      6.25504599677178     11.48884810661328
  N   6.52226004307759      5.06928530768307     11.29903164729877
  N   4.33870382246323      3.08856897492525     11.98706800421132
  N   4.76041451560910      6.09341552120122      8.75708706800580
  N   5.60005433076666      6.90742286246261      9.05827281703888
  N   6.39729072173795      7.65820161916819      9.34527743218244
  N   5.62136086256733      2.85385094245428      9.36431516634644
  N   4.78163338321266      2.03987109840994      9.06328604960508
  N   3.98430423731942      1.28911894141922      8.77647808297271
  H   6.33733478260383      5.54865618854650      5.21047608313185
  H   6.70211257113829      6.59083368468533      6.39481027754892
  H   3.97964462779833      3.76867544326549      5.81703229236492
  H   3.19337801881894      4.63850024497378      6.93326427396397
  H   6.98165527064925      5.92715964245993     10.99424871371887
  H   7.18839373631687      4.30862165051967     11.18813972957285
  H   4.42119399603648      6.98028348439314     11.69269837090170
  H   3.25235292220029      6.08640855227002     12.36906717371863
  H   7.13078922643112      2.86113108084878      5.75307851229583
  H   5.96094046826728      1.96733407370761      6.42778212442940
  H   3.67974679755226      2.35632650695594     11.72634171763105
  H   4.04409968673066      3.39846873735530     12.91083662452908
  H   8.40972671214213      4.85191259167786      7.63677945712145
  H   8.11345484225783      4.17402005975702      9.07601971018849
  H   2.26846050055998      4.77350401878551      9.04543062265934
  H   1.97203894727930      4.09558558917985     10.48463790597719
  H   7.32224879265019      2.23442733878345      7.24247918375511
  H   7.89847983572796      5.78707523169560      8.85237758868444
  H   6.40221048024733      5.17847089271298     12.30441797434633
  H   5.22045820470494      2.59733230173620     12.12234671675093
  H   3.05900668397749      6.71255722185443     10.87969729147979
  H   2.48320200784581      3.16040220074807      9.26902099197700
  H   3.40022968793253      3.01998969525266      7.12721991092105
  H   5.16127104349258      6.34997750474888      5.99922509827836

40
Coordinates from ORCA-job geom
  Ni  5.78112182677786      4.37479254521922      7.69564732423796
  Ni  4.60047990718817      4.57251841835366     10.42566620890621
  N   7.78097158714287      4.87131045510332      8.39628339706489
  N   2.60069127884188      4.07632774920243      9.72498218168363
  N   6.66591713264491      2.68221265157274      6.59856134154156
  N   3.86556892744887      3.87457555735460      6.79116108674624
  N   6.05603410588950      5.86552728701987      6.09652046982547
  N   3.71656371366930      6.26525037448508     11.52316997064529
  N   6.51617198957986      5.07234236072708     11.33026079631422
  N   4.32542780954435      3.08163924806773     12.02470632380332
  N   4.78688603438055      6.02329561728174      8.77574157282929
  N   5.60118911112868      6.86783607997325      9.06077599855047
  N   6.37739824952206      7.64522699000824      9.33397456109839
  N   5.59489359350615      2.92407736041035      9.34565872964576
  N   4.78049636255650      2.07950216052179      9.06093576568548
  N   4.00416970981796      1.30210665031378      8.78810680268008
  H   6.35057036178200      5.55701119680483      5.17234458690238
  H   6.71722856161667      6.59435143372411      6.36070598618863
  H   3.94943370038435      3.76143816245791      5.78263615315415
  H   3.20800201495881      4.63897251560309      6.92457940562302
  H   6.96968084757179      5.92608423413737     11.00573253488401
  H   7.17356477588647      4.30781216199718     11.19671725360821
  H   4.40629731194967      6.98650913800926     11.72892813259615
  H   3.23002815528312      6.09922081285838     12.40159506687437
  H   7.15489995707386      2.84855783165819      5.72155733392855
  H   5.97626175282214      1.96157552183713      6.39040965048718
  H   3.66419729930951      2.35285995680656     11.76049208172216
  H   4.03095929049936      3.39006618189855     12.94892922767535
  H   8.45421715803746      4.85337568844654      7.63248219019695
  H   8.10751256402413      4.17354865675133      9.06043685924556
  H   2.27439421778683      4.77417546819848      9.06080298179090
  H   1.92735263480116      4.09434500130772     10.48868850568378
  H   7.33665494482756      2.22177929369664      7.21117077615529
  H   7.89958237456385      5.78599363979973      8.83153901694214
  H   6.43234001985662      5.18537619093600     12.33880834330802
  H   5.20592686214894      2.58850273050556     12.16091223501554
  H   3.04387202283718      6.72481231466286     10.91205592811729
  H   2.48200424245087      3.16167973230964      9.28967955761224
  H   3.41221737367587      3.02079165798580      7.11580066122348
  H   5.17553021621108      6.35862897199122      5.96021299980440

40
Coordinates from ORCA-job geom
  Ni  5.80472724071555      4.37112490776234      7.63759924852377
  Ni  4.57729581525694      4.57632685903316     10.48396055267734
  N   7.80080789806494      4.86930401774755      8.35935878184206
  N   2.58131715498147      4.07784249903561      9.76186838752305
  N   6.69106520363430      2.67474139630248      6.56155684971775
  N   3.87575073299096      3.87141400937790      6.75341221554397
  N   6.06573737871661      5.86835745990123      6.05101017325074
  N   3.69032295828459      6.27260025855820     11.55944117867557
  N   6.50597682156164      5.07611117570453     11.36862210372637
  N   4.31593200976109      3.07885731094633     12.07034700428746
  N   4.81492058913193      5.95654696201820      8.79167995444513
  N   5.60478732265605      6.82820255612983      9.06410356265184
  N   6.36130241811454      7.62835282650405      9.32665131652909
  N   5.56749760769934      2.99102433072478      9.32998589707384
  N   4.77776429327917      2.11918802175296      9.05778723211612
  N   4.02133191363328      1.31890150990818      8.79540513167448
  H   6.30207676407092      5.55165873826929      5.11305089276918
  H   6.76698035496784      6.56978365191481      6.28321083155273
  H   3.92447746549632      3.76131679452936      5.74238018720420
  H   3.22483697802405      4.63636267799224      6.91343845884121
  H   6.94950424954923      5.92950597450770     11.02957370975462
  H   7.15683305018243      4.31116587654327     11.20831646245175
  H   4.38152802878080      6.96766469793871     11.83654690465810
  H   3.13777468208953      6.09444210110724     12.39539576041753
  H   7.24212366400520      2.85304690263303      5.72464959748162
  H   5.99980674371332      1.97920406520791      6.28576263858782
  H   3.61666324935751      2.37599158497307     11.83651454745123
  H   4.07659414118150      3.39530795290298     13.00763075090347
  H   8.49868218217850      4.84962561252244      7.61824052207946
  H   8.10391059048799      4.17341729482669      9.03640523844954
  H   2.27770169237225      4.77351784658356      9.08484227010925
  H   1.88363892617255      4.09734982039203     10.50318297644012
  H   7.30885446308565      2.18183510939405      7.20400634815921
  H   7.90388997062092      5.78455372320520      8.79746130859744
  H   6.45730781278695      5.18594839616414     12.37968113421239
  H   5.18426744048495      2.55521992880256     12.16522192986244
  H   3.07389636358405      6.76597959720368     10.91604235801388
  H   2.47838770578483      3.16248133629639      9.32395920354744
  H   3.43227278483281      3.01804803121051      7.09259355839492
  H   5.19816333770624      6.39368618347073      5.95847281979968

40
Coordinates from ORCA-job geom
  Ni  5.82994506748796      4.36515695988080      7.58149764117010
  Ni  4.55198947802521      4.58214380708384     10.53997280699761
  N   7.82031407995190      4.86122816271419      8.32242202012631
  N   2.56157731860019      4.08596498767431      9.79916972512867
  N   6.68872448652907      2.65516289400152      6.51854686062919
  N   3.89119193522616      3.86817847222473      6.71266746668862
  N   6.09751073845215      5.88166677977980      6.02221789742827
  N   3.69301340708574      6.29215712336978     11.60275103599675
  N   6.49069670239540      5.07919627141195     11.40885734799589
  N   4.28433235036227      3.06562631075301     12.09921429535785
  N   4.84068076734648      5.88843664373381      8.80442761310771
  N   5.60349580784899      6.78590730504393      9.06509266043596
  N   6.34079063233003      7.60774620608969      9.31913457538184
  N   5.54126914698929      3.05886419563110      9.31702220355442
  N   4.77844602014469      2.16140297599813      9.05639479835391
  N   4.04113892877968      1.33955864433911      8.80238603021183
  H   6.48768315729224      5.59715240384427      5.12628427525620
  H   6.69089340445244      6.64415511011410      6.34606354096956
  H   3.91243607514235      3.75880330376284      5.70063726914176
  H   3.24697206857266      4.63425847558431      6.89322499238491
  H   6.92791038911736      5.93118513163631     11.05798065132268
  H   7.13499485936058      4.31315958908445     11.22840021310502
  H   4.38345046387284      7.02892203625436     11.73943756740501
  H   3.27535727875509      6.13981398392282     12.51828345215917
  H   7.10519647928880      2.80747205054085      5.60246883578244
  H   5.99841412570359      1.91808880522285      6.38287871724892
  H   3.69161135342002      2.30278782859605     11.77497491733505
  H   3.89330377979250      3.35003698430873     12.99480814225123
  H   8.53846307395579      4.84633173510823      7.60085888925532
  H   8.10413153601217      4.16392802556489      9.00636659596957
  H   2.27742637650159      4.78331619414792      9.11541469867663
  H   1.84358768308668      4.10060596831802     10.52089871545005
  H   7.41628610983095      2.22378516140561      7.08538161367780
  H   7.90908758057547      5.77451633019694      8.76785416454421
  H   6.46930695796217      5.18860226037594     12.42088105288925
  H   5.17592211496689      2.62383430200297     12.31492352432385
  H   2.96633428762224      6.72396288278789     11.03510522142567
  H   2.47286889472804      3.17273366104356      9.35361070601959
  H   3.45397714884325      3.01620666475588      7.06357807028347
  H   5.20597793358784      6.32395337168953      5.80727919455587

40
Coordinates from ORCA-job geom
  Ni  5.85344344079162      4.36109910466979      7.52209759624329
  Ni  4.52836206494716      4.58609523188135     10.59937271190315
  N   7.83531850069775      4.85096094209780      8.28684305232717
  N   2.54626032617677      4.09635766569902      9.83511869201356
  N   6.67459966642910      2.64120359628296      6.45424148640359
  N   3.90764246801772      3.86810081920524      6.66776004631984
  N   6.15007249165612      5.88811482075109      5.98550498362842
  N   3.70759557545189      6.30616286814592     11.66729986233407
  N   6.47438244532199      5.07905952370496     11.45312963440699
  N   4.23192830942088      3.05922561661585     12.13610852817917
  N   4.86934313203147      5.82442215227904      8.82259488228310
  N   5.60375157436917      6.74633987815913      9.07221252529883
  N   6.32130076827500      7.58936197855088      9.31952382664799
  N   5.51209552904681      3.12265259213360      9.29869202956204
  N   4.77742164016336      2.20094164618942      9.04904334897999
  N   4.05963110726166      1.35812653950394      8.80174532213755
  H   6.78586166909748      5.66917934634885      5.22138168893890
  H   6.52090326198409      6.73665267621123      6.41196206794326
  H   3.90387870770042      3.74320061929537      5.65748969698965
  H   3.27240888504535      4.64018164241657      6.85463254970507
  H   6.90707996392507      5.92334334885034     11.07856392636847
  H   7.10954138330746      4.30691149402079     11.26628577978839
  H   4.32028750847370      7.11179326251601     11.54465317833349
  H   3.57585229034476      6.21693610852012     12.67263263864615
  H   6.80684824850373      2.73059060366398      5.44898984166135
  H   6.06180470559618      1.83558482181501      6.57645084081712
  H   3.86132702736808      2.21058875489084     11.70964204391389
  H   3.59592447835493      3.27813898453896     12.90005871255044
  H   8.57771996318285      4.84803458847073      7.59043002057631
  H   8.09455277305590      4.14584580605528      8.97261231244302
  H   2.28707417942147      4.80138341533825      9.14923800369828
  H   1.80394856266691      4.09955271754442     10.53162601127123
  H   7.57462376370808      2.33982313446307      6.82163855793444
  H   7.90430855841118      5.75890609908178      8.74647501075674
  H   6.47833464925031      5.20412452366669     12.46337861729722
  H   5.10048009125520      2.76808878379390     12.57953152164676
  H   2.80737019161972      6.60743015558692     11.30030490460530
  H   2.47705056502021      3.18833133533621      9.37568253851773
  H   3.47491999972426      3.02373152618816      7.04210222690768
  H   5.28145953292302      6.17943127551551      5.54231878001867

40
Coordinates from ORCA-job geom
  Ni  5.87819249786290      4.35811821878051      7.46061507443872
  Ni  4.50364809210579      4.58917968367964     10.66087591933614
  N   7.84878481578971      4.84539220100909      8.25261402498185
  N   2.53307422221192      4.10195053343884      9.86876562677216
  N   6.68254211851969      2.63316440445599      6.40226595799954
  N   3.92084825722597      3.87240847841482      6.63534490946993
  N   6.18240997899406      5.88792167655282      5.93931214255597
  N   3.69933277791910      6.31414453173249     11.71925870599411
  N   6.46097370441140      5.07483168581381     11.48615818479628
  N   4.19931904478510      3.05938045193949     12.18213626224443
  N   4.90247109357797      5.76333776983646      8.84390579364681
  N   5.60835544283267      6.70974761408376      9.08091368694259
  N   6.30729598843926      7.57168070336800      9.32117072325136
  N   5.47943441588047      3.18397311458151      9.27757606133913
  N   4.77356665618792      2.23754301462376      9.04061424246803
  N   4.07463587538493      1.37558665163428      8.80040685123440
  H   6.91718265090916      5.71077976087622      5.25753323213877
  H   6.43623119322607      6.76688242978743      6.38958221238098
  H   3.87762408389173      3.74853880078130      5.62603367124960
  H   3.29629593836784      4.64619690218084      6.84923696965876
  H   6.88141367956128      5.91811035346828     11.09523262162097
  H   7.08548952606833      4.30102424892829     11.27223165267030
  H   4.25787233332807      7.13825592947067     11.49861147541808
  H   3.68470769023119      6.26082988791072     12.73561542712004
  H   6.69763072257238      2.68663163380767      5.38592404120869
  H   6.12374792574674      1.80912619211576      6.62253758444416
  H   3.94554580228088      2.18042406872008     11.73183014638441
  H   3.46445585730117      3.23653353384670     12.86381475884364
  H   8.61717198670887      4.84543668053240      7.58522792122858
  H   8.08191867615304      4.14037298962460      8.94781922954375
  H   2.30005668707081      4.80705438244068      9.17360519695670
  H   1.76461041093493      4.10187979451415     10.53606305383271
  H   7.63135809033678      2.38619388017438      6.67497658721859
  H   7.89704946136771      5.75274914116943      8.71641498892567
  H   6.50420237652180      5.19867585378099     12.49547168487454
  H   5.02991246465367      2.84305675229988     12.72877347899264
  H   2.75034553085028      6.56089205195121     11.44694241899552
  H   2.48482710339736      3.19463853956994      9.40487840339740
  H   3.50043432492796      3.02912713113215      7.02629167169223
  H   5.35174050146191      6.10423832697005      5.39278740373003

40
Coordinates from ORCA-job geom
  Ni  5.90691025054575      4.35393526433618      7.39517754901510
  Ni  4.47481688411470      4.59356041936506     10.72630236569336
  N   7.86052422910741      4.84018735831393      8.21960081742366
  N   2.52179596979507      4.10722342676869      9.90061228303300
  N   6.69777896008192      2.62265735526583      6.35487340063244
  N   3.93852929198166      3.87539206317293      6.60620125926207
  N   6.20935828613470      5.89122519694322      5.89200825056365
  N   3.68320785618234      6.32416630520914     11.76711506731305
  N   6.44288220079077      5.07232613914258     11.51598375789047
  N   4.17196598979143      3.05618367628683     12.22931874486374
  N   4.93118277172849      5.70289830612276      8.86001375311943
  N   5.61029739721280      6.67127120849526      9.08491683170443
  N   6.29327744189226      7.54955727159184      9.31840308260033
  N   5.45146851935541      3.24486101461648      9.26188228060161
  N   4.77332171876196      2.27584149903573      9.03690051843818
  N   4.09128145454644      1.39688034726851      8.80321555256432
  H   6.99072670783759      5.74518650174685      5.25625355998800
  H   6.39809109619001      6.78011577634367      6.35491081643439
  H   3.85153749469134      3.76009870181987      5.59886483436798
  H   3.32773661038136      4.64962027832936      6.85531036190794
  H   6.84766928255595      5.91744709673273     11.11227897635405
  H   7.05375444640447      4.29822875809625     11.26668984007920
  H   4.20118221898928      7.15423216954793     11.47932818502067
  H   3.74710434500683      6.30276542782434     12.78271647761239
  H   6.63542992794347      2.64414152464662      5.33917712806650
  H   6.17850255203257      1.79312955441423      6.64187035887446
  H   3.98344238156218      2.16727369075530     11.76638140077183
  H   3.39040706778434      3.20216239434031     12.86485337003960
  H   8.65463303960808      4.83873235111412      7.58327603433321
  H   8.06384998287831      4.13717236146101      8.92606164147845
  H   2.31895734167456      4.81045268116859      9.19421366405670
  H   1.72719960944328      4.10838059444675     10.53632305190550
  H   7.67098300319604      2.40996491641652      6.56239591498392
  H   7.88801245362578      5.74876355365297      8.68313042912347
  H   6.52986010014349      5.18737752232729     12.52334984769296
  H   4.97680612601088      2.87775819445746     12.82574429172522
  H   2.70946516396585      6.53582289773687     11.56106711064522
  H   2.49477832585514      3.19883235773698      9.43669194267473
  H   3.53360661819046      3.03045502784081      7.01015681118183
  H   5.40437488200452      6.06972881510726      5.29579843596129

40
Coordinates from ORCA-job geom
  Ni  5.93983690403467      4.34658445219833      7.32095020735508
  Ni  4.44188118393978      4.60084170025733     10.80051476625984
  N   7.87110163310417      4.83017680134634      8.17901564916800
  N   2.51055455450922      4.11721626248775      9.94257121812549
  N   6.72191728354274      2.61025799604865      6.29898712846470
  N   3.96399663755832      3.87239786590668      6.57318386054741
  N   6.23519530984037      5.89679450996386      5.84185338719750
  N   3.65963829494715      6.33637810619169     11.82364743576002
  N   6.41795264634669      5.07528936279193     11.54746953784799
  N   4.14710634886247      3.05061960161468     12.27975080346347
  N   4.95379782592899      5.64464496370645      8.87252241666349
  N   5.61448166449674      6.62845957323135      9.08361355752564
  N   6.29221740026212      7.51520360219555      9.30941219508342
  N   5.42762321151218      3.30270746264073      9.24885781799013
  N   4.76698984355761      2.31903160477823      9.03703723287723
  N   4.08936556849278      1.43240714530522      8.81041336273384
  H   7.04605156894239      5.78088031492336      5.23762632922058
  H   6.37508483826126      6.78822616573907      6.31733322557744
  H   3.83584269822063      3.77114302990974      5.56890465373969
  H   3.36260066055647      4.64054728064025      6.86112413110009
  H   6.80162863202289      5.92679505404048     11.13582478551975
  H   7.01911513266029      4.30710263891140     11.25913559571323
  H   4.15003261712275      7.16788936983574     11.49455226652355
  H   3.76999174282605      6.33797502211318     12.83548688818620
  H   6.61377551047689      2.60870049732231      5.28690926103878
  H   6.22984025967972      1.77934305239432      6.62709148888720
  H   4.00704342539710      2.15916108448139     11.80438693346735
  H   3.33653288062948      3.16651653275059     12.88436000696103
  H   8.68829570051681      4.82284100695965      7.57292296986258
  H   8.04437014357095      4.13302718920215      8.89918065325027
  H   2.33747109998139      4.81440425077724      9.22239532783256
  H   1.69328459687896      4.12461362467140     10.54855645148371
  H   7.70726257178364      2.42029469519913      6.46721610009277
  H   7.87993472099649      5.74211914200238      8.63741954881500
  H   6.54681557604026      5.17656475526752     12.55165518828501
  H   4.93391342511275      2.89743777954030     12.90639422470437
  H   2.67370644800564      6.52521564372579     11.65760224551792
  H   2.50169932845767      3.20529394652686      9.48413053475405
  H   3.58005749451871      3.02086069177001      6.98452670497928
  H   5.44870261640372      6.05004622063001      5.21483390742258
