101
 energy: -166.714427145663 gnorm: 5.007773387060 xtb: 6.5.1 (b24c23e)
N           -2.40723500000000        3.25223600000000        5.88994800000000
Mo          -2.66890200000000        1.41814200000000        5.08308200000000
N           -3.17340500000000        0.38011400000000        6.68571400000000
C           -2.20367800000000        0.06926600000000        7.71874600000000
C           -1.20780000000000        1.20938300000000        7.89861000000000
N           -0.57586400000000        1.58025900000000        6.63096200000000
C           -0.10349900000000        2.95913700000000        6.63998400000000
C           -1.08193600000000        3.80973200000000        5.79456100000000
C            0.43352700000000        0.63077600000000        6.17082500000000
C            0.11159800000000        0.36589500000000        4.68699000000000
N           -1.29040600000000        0.05921000000000        4.66731000000000
H           -0.75212800000000        3.78939000000000        4.75052000000000
H           -1.04477200000000        4.84972600000000        6.13598000000000
H            0.89553900000000        3.03493500000000        6.20873700000000
H           -0.06611400000000        3.34839000000000        7.66182900000000
H            0.73063500000000       -0.44241300000000        4.28277200000000
H            0.30553500000000        1.27895200000000        4.10758400000000
H            0.33890000000000       -0.30929900000000        6.71885300000000
H            1.44942800000000        1.01332900000000        6.30029900000000
H           -2.69141200000000       -0.10525700000000        8.68622700000000
H           -1.67824500000000       -0.86266400000000        7.44749000000000
H           -1.76811800000000        2.07464700000000        8.26249100000000
H           -0.45155200000000        0.93176000000000        8.64531700000000
C           -3.30495300000000        4.08429800000000        6.64859200000000
C           -3.63494900000000        5.43921200000000        5.95693300000000
O           -4.78972300000000        5.33420700000000        5.12422800000000
C           -4.62996200000000        5.17920400000000        3.79181600000000
O           -3.54490800000000        5.27544100000000        3.23182900000000
C           -5.91482500000000        4.91957300000000        3.12174000000000
N           -6.74611800000000        4.07716500000000        3.73960900000000
C           -7.91347800000000        3.85997700000000        3.14433000000000
N           -8.36099200000000        4.38726100000000        2.03710800000000
C           -7.54848600000000        5.26516300000000        1.39603700000000
C           -7.99278000000000        5.87818900000000        0.21377400000000
C           -7.17715600000000        6.76709400000000       -0.43966600000000
C           -5.90361500000000        7.06948900000000        0.06076400000000
C           -5.44434000000000        6.48475000000000        1.21437100000000
C           -6.25299000000000        5.56806100000000        1.90666600000000
C           -1.61387600000000       -1.32670800000000        4.48388000000000
C           -1.98234400000000       -1.60889600000000        2.99985400000000
O           -2.34418500000000       -0.40913400000000        2.32309800000000
C           -3.36740600000000        0.33153300000000        2.85329300000000
O           -4.03454500000000       -0.12466600000000        3.81635600000000
C           -3.89455700000000        1.29775500000000        1.87831900000000
N           -5.16892200000000        1.64534100000000        2.10181500000000
C           -5.73181500000000        2.52296800000000        1.28089500000000
N           -5.18212500000000        3.11195000000000        0.25928500000000
C           -3.89641200000000        2.77862000000000       -0.01927600000000
C           -3.28009300000000        3.39634300000000       -1.12168500000000
C           -1.99330500000000        3.07188600000000       -1.46125000000000
C           -1.28840600000000        2.12240300000000       -0.71244700000000
C           -1.86473800000000        1.50912000000000        0.37190300000000
C           -3.18437200000000        1.81699100000000        0.75914200000000
C           -4.35063200000000       -0.43616000000000        6.83730300000000
C           -5.34189700000000        0.06400600000000        7.90897600000000
O           -5.82842100000000        1.37004700000000        7.62474700000000
C           -6.79450600000000        1.49146400000000        6.69510500000000
O           -7.20800500000000        0.54612300000000        6.03128500000000
C           -7.30986100000000        2.86528100000000        6.65412300000000
N           -6.46751600000000        3.79796600000000        7.09771500000000
C           -6.92771300000000        5.04436600000000        7.14609500000000
N           -8.11000400000000        5.47196400000000        6.80237900000000
C           -8.99604300000000        4.54952400000000        6.36003500000000
C          -10.29367300000000        4.95890700000000        6.00507700000000
C          -11.21689400000000        4.03000200000000        5.59955400000000
C          -10.88014000000000        2.67056300000000        5.53643600000000
C           -9.61805700000000        2.24257500000000        5.86568900000000
C           -8.64349700000000        3.17017700000000        6.27539100000000
H           -2.86463400000000        4.33615600000000        7.62686700000000
H           -4.25554800000000        3.57086800000000        6.81562600000000
H           -2.80039900000000        5.78881300000000        5.33919400000000
H           -3.88766700000000        6.19470600000000        6.70257500000000
H           -8.56234600000000        3.14486300000000        3.63637800000000
H           -8.97701500000000        5.62894300000000       -0.14839700000000
H           -7.51572400000000        7.24180600000000       -1.34707200000000
H           -5.27701700000000        7.77096600000000       -0.46745000000000
H           -4.45877900000000        6.70699900000000        1.59521500000000
H           -2.48019500000000       -1.57782500000000        5.10687900000000
H           -0.77424100000000       -1.97628800000000        4.75878000000000
H           -2.80915700000000       -2.32478400000000        2.93792200000000
H           -1.12668300000000       -1.97621300000000        2.43064600000000
H           -6.75822000000000        2.75052700000000        1.49220000000000
H           -3.85839500000000        4.11560200000000       -1.67915800000000
H           -1.52147300000000        3.54270400000000       -2.30932900000000
H           -0.27705800000000        1.87105400000000       -0.99098600000000
H           -1.30325200000000        0.77794300000000        0.92758200000000
H           -4.89159900000000       -0.46507600000000        5.88723800000000
H           -4.08464200000000       -1.46720800000000        7.12083900000000
H           -6.18462200000000       -0.63369500000000        7.95592500000000
H           -4.87240900000000        0.15927800000000        8.88916700000000
H           -6.23508500000000        5.78532300000000        7.52426200000000
H          -10.53023300000000        6.00834900000000        6.07536400000000
H          -12.21501500000000        4.34022800000000        5.33358100000000
H          -11.62260300000000        1.95221600000000        5.22575300000000
H           -9.35535000000000        1.19700800000000        5.80938400000000
N           -3.95233759000000        1.62515590000000        4.73986520000000
H           -4.21072850000000        1.06143823000000        4.90180481000000
H           -3.96385594000000        1.85343218000000        4.10749467000000
H           -4.32545749000000        2.08611335000000        4.97012421000000
N           -1.73630711000000        2.47216273000000        3.50880236000000
N           -2.06355018000000        2.06701880000000        4.09645346000000
101
 energy: -168.661858406588 gnorm: 1.845851224398 xtb: 6.5.1 (b24c23e)
N           -2.40704767128136        3.25277046155094        5.89221262961798
Mo          -2.60685719388541        1.31986737490235        5.23415382569161
N           -3.17442172455832        0.37482745231874        6.69456196214747
C           -2.20385332131506        0.06921780529423        7.71912967169368
C           -1.20800751204073        1.20950267908756        7.89860048634852
N           -0.57654545299942        1.58010247322808        6.63043113108677
C           -0.10361892591664        2.95946876056045        6.64016813640727
C           -1.08185075846794        3.81010205565172        5.79457607376358
C            0.43391239466403        0.63071177744944        6.17077336002545
C            0.11183334565147        0.36551032365823        4.68743703531813
N           -1.28787670225541        0.05544085830556        4.67089375777392
H           -0.75149694201431        3.79007810927865        4.75044539164884
H           -1.04490589314087        4.84951016779183        6.13594108855114
H            0.89563072545905        3.03489610263331        6.20876365718401
H           -0.06608111166907        3.34830401144721        7.66185344859773
H            0.73064924662135       -0.44244211342666        4.28272535860476
H            0.30587406667223        1.27929232644378        4.10728927901809
H            0.33881989688982       -0.30927405622503        6.71881675897402
H            1.44964531809538        1.01341022410494        6.30047891970867
H           -2.69134523991956       -0.10522214573568        8.68623610921649
H           -1.67806275867188       -0.86272643876401        7.44754152918966
H           -1.76801248329186        2.07445599640739        8.26222565853028
H           -0.45152679261232        0.93179503872622        8.64531756104985
C           -3.30508604085338        4.08451482057897        6.64884248910149
C           -3.63533028236145        5.43889996028169        5.95631650277079
O           -4.78948323363189        5.33323681312971        5.12372440090350
C           -4.62862405864899        5.17954829180651        3.79219645768742
O           -3.54573239767084        5.27470715061554        3.23271039108230
C           -5.91511852034332        4.91954135104330        3.12217744367846
N           -6.74543406592925        4.07777044447037        3.73952659451182
C           -7.91385395438153        3.85979249752692        3.14439045273890
N           -8.36098165770820        4.38793276212094        2.03708663012347
C           -7.54879167888920        5.26483364819730        1.39638582442638
C           -7.99264212435143        5.87829622684255        0.21372508011181
C           -7.17720521107221        6.76694128285425       -0.43947207742482
C           -5.90360119791772        7.06928164388958        0.06100527992769
C           -5.44424031599339        6.48476160903024        1.21425942959617
C           -6.25320477550043        5.56802897192928        1.90655696785631
C           -1.61424635075951       -1.32727658050960        4.48312982788977
C           -1.98261271463795       -1.60847287799576        3.00004412402855
O           -2.34308313084887       -0.40909595362677        2.32390308848474
C           -3.36806968464680        0.32863681667776        2.85095016487641
O           -4.03470996831416       -0.13523641437203        3.81077838666993
C           -3.89380889623319        1.29721516908027        1.87933907153747
N           -5.16891808488533        1.64638595676306        2.10363484294507
C           -5.73146814118355        2.52216552028288        1.28098025510625
N           -5.18165632891890        3.11217029857019        0.25890391359886
C           -3.89665806270101        2.77863017075860       -0.01933777816041
C           -3.28021014979403        3.39619961158675       -1.12147866626813
C           -1.99319765172912        3.07172231389657       -1.46113269935782
C           -1.28864136879019        2.12263382463944       -0.71257709472983
C           -1.86491154899059        1.50923427783627        0.37209384272870
C           -3.18349004258649        1.81746326197813        0.75850495432805
C           -4.35102365520825       -0.43743546619814        6.83697227787903
C           -5.34185942011999        0.06455588811427        7.90871137172742
O           -5.82785144717265        1.36994247514972        7.62461826822270
C           -6.79543603805847        1.49008685372984        6.69419158239921
O           -7.20718887790301        0.54710312976245        6.03229598036632
C           -7.30961700893292        2.86539700973161        6.65438251792581
N           -6.46791209402715        3.79799185053889        7.09756835777924
C           -6.92760064887708        5.04437176962484        7.14601014057587
N           -8.11023911042429        5.47195438896998        6.80235917776150
C           -8.99583556747916        4.54965474983797        6.36010459341036
C          -10.29363853754189        4.95879436891627        6.00507231508772
C          -11.21673559261690        4.02994159871401        5.59959882180830
C          -10.87993710713741        2.67062470671508        5.53651352380136
C           -9.61807747985448        2.24249609462345        5.86567542070983
C           -8.64358399892524        3.17035103135224        6.27535289579176
H           -2.86485120882905        4.33603660854697        7.62682253402256
H           -4.25563486337114        3.57080348022494        6.81600628964330
H           -2.80037835039048        5.78876542081970        5.33923181709912
H           -3.88762596992060        6.19454183841646        6.70259752910161
H           -8.56236804506300        3.14487463359854        3.63634133107841
H           -8.97700371218474        5.62894522901084       -0.14843391482632
H           -7.51573990980350        7.24185664517334       -1.34718449098458
H           -5.27699034323514        7.77101589017856       -0.46752673669678
H           -4.45882967012612        6.70701241319754        1.59513677577813
H           -2.47991780617098       -1.57774442463332        5.10680534351890
H           -0.77431863409092       -1.97633895060419        4.75883420078669
H           -2.80908815618288       -2.32470297184706        2.93791495557741
H           -1.12673580016303       -1.97619638735458        2.43074091441499
H           -6.75871091295412        2.75009893470326        1.49190377061839
H           -3.85839791963931        4.11561234555463       -1.67911913547928
H           -1.52138039780608        3.54274453258874       -2.30941606215872
H           -0.27696619934710        1.87102812513465       -0.99102970930723
H           -1.30324643033534        0.77803084463514        0.92764104327943
H           -4.89186472394164       -0.46546898735044        5.88711813253867
H           -4.08478758826191       -1.46757573377307        7.12080230770646
H           -6.18457209765728       -0.63369685679876        7.95588196895068
H           -4.87236344551058        0.15918647143950        8.88913236683108
H           -6.23506180521303        5.78538895798411        7.52427969294719
H          -10.53025351304648        6.00836373339957        6.07533193823531
H          -12.21511822588045        4.34026013808495        5.33352964565970
H          -11.62268072862954        1.95220585256919        5.22569961308335
H           -9.35537480039932        1.19708251143702        5.80935249533250
N           -3.97718243227060        1.62897056411076        4.73996831634987
H           -4.28923985314408        0.93656199182435        4.94083743049410
H           -3.95629860705504        1.88844690458646        4.00252669046222
H           -4.42204529677427        2.19338236635684        5.02984162954504
N           -1.61875522802820        2.61187269494622        3.30587992621692
N           -2.05426042003541        2.02836780968448        4.14496692401723
101
 energy: -169.172020289643 gnorm: 0.671638232300 xtb: 6.5.1 (b24c23e)
N           -2.40437594787643        3.25356019386183        5.89952617573637
Mo          -2.54380595361517        1.26225206629285        5.35237374420306
N           -3.17726417234385        0.36048216351805        6.71216972438520
C           -2.20338304300695        0.06739478630446        7.72536908077126
C           -1.20785356425068        1.20917588424504        7.89951418439054
N           -0.58073607876298        1.57821337264348        6.62961861027978
C           -0.10458029360748        2.95997982427870        6.63991758920581
C           -1.08172157712238        3.81016218390715        5.79560421637835
C            0.43483332891841        0.63034754967862        6.16984492535512
C            0.11426760008462        0.36452796598361        4.68829810984761
N           -1.27958454353629        0.04347805727955        4.68082787020119
H           -0.75316551766199        3.78970948060487        4.74961002546050
H           -1.04541176892565        4.84887732404452        6.13599351851233
H            0.89530568403207        3.03438424538053        6.20885552139729
H           -0.06587630804225        3.34782763302336        7.66215286906348
H            0.73122712367531       -0.44260256935968        4.28227486507457
H            0.30408973050603        1.27911441313341        4.10675482763633
H            0.33895290935459       -0.30970888327315        6.71910490738322
H            1.45033068113689        1.01395344864687        6.30128322007034
H           -2.69100259536434       -0.10585753825792        8.68930030864500
H           -1.67765564948800       -0.86310230579946        7.44820417928196
H           -1.76775568083106        2.07428582484516        8.26176779742534
H           -0.45103556289604        0.93185884889619        8.64600958243545
C           -3.30593723527126        4.08523219436773        6.64910240028604
C           -3.63623981403218        5.43836733726086        5.95453704740412
O           -4.78892172390908        5.32991238292137        5.12223428597671
C           -4.62327619518258        5.17997082880110        3.79370902811704
O           -3.54941727866521        5.27409101600190        3.23526290705302
C           -5.91666400289205        4.91967508615135        3.12340235297804
N           -6.74328711688554        4.08034663149824        3.73853754832023
C           -7.91474007624570        3.85963998355031        3.14409413827957
N           -8.36120387560790        4.38998981247225        2.03782272265031
C           -7.54976261843220        5.26399099147157        1.39742426032863
C           -7.99252158265785        5.87852290557048        0.21351496742244
C           -7.17767500385594        6.76630842644111       -0.43890897861206
C           -5.90327513606971        7.06862597620265        0.06188218926623
C           -5.44386071888487        6.48478315916119        1.21401639298655
C           -6.25398601871745        5.56774026581060        1.90710735157205
C           -1.61453786443142       -1.33089732292076        4.48178884425417
C           -1.98293456066108       -1.60695688045798        2.99967568661319
O           -2.33959579482449       -0.40876849616660        2.32593140415393
C           -3.37230407663448        0.31155050342324        2.83797838379949
O           -4.03055561172434       -0.16718305711773        3.78922695956190
C           -3.89224217769200        1.29664942381829        1.88146423340272
N           -5.16688850160137        1.64889661215753        2.10844847846530
C           -5.73031265973824        2.51952531528792        1.28085225548249
N           -5.18041507940226        3.11226765926707        0.25838003609378
C           -3.89713655073544        2.77869764214809       -0.01924289015696
C           -3.28032676636162        3.39593804021255       -1.12124378666622
C           -1.99349678103765        3.07162201596268       -1.46092404389564
C           -1.28929699303902        2.12283342424428       -0.71241976995899
C           -1.86506982645876        1.50914297802850        0.37220551308127
C           -3.18166549983408        1.81824857604484        0.75803326839457
C           -4.35530965390967       -0.44195355828819        6.83991954941128
C           -5.34277878499577        0.06541884553181        7.90847049085938
O           -5.82601787004150        1.36981274430798        7.62346111934537
C           -6.79754833317166        1.48751343366766        6.69303341896929
O           -7.20532248664960        0.54829277682896        6.03482767977285
C           -7.30932421614152        2.86567269453231        6.65511055373293
N           -6.46921036024730        3.79793930469965        7.09721674348444
C           -6.92744414100971        5.04465480784702        7.14567617446833
N           -8.11071133122684        5.47194275759446        6.80240381947194
C           -8.99529022668735        4.54999865745107        6.36031296371442
C          -10.29352104100048        4.95853377853293        6.00509002531323
C          -11.21631958079196        4.02983325166155        5.59976180723065
C          -10.87938598906486        2.67060597998628        5.53673706804448
C           -9.61802319054212        2.24233030217779        5.86570706363661
C           -8.64360463930854        3.17071824684532        6.27534621575987
H           -2.86569838021124        4.33606943208917        7.62717797005029
H           -4.25652209551362        3.57118273956526        6.81761666892213
H           -2.80033445891722        5.78804544443561        5.33927127492787
H           -3.88767464924537        6.19388016075600        6.70251233280753
H           -8.56255710593863        3.14489085361654        3.63623462542318
H           -8.97698858205520        5.62897888778166       -0.14860619127305
H           -7.51582749147014        7.24185840148134       -1.34735067864785
H           -5.27705693025604        7.77097389454307       -0.46763255146930
H           -4.45892196062513        6.70693564939632        1.59488422557693
H           -2.47943217427968       -1.57875029491329        5.10656525131178
H           -0.77437368401789       -1.97788583342795        4.75895376999153
H           -2.80903824204887       -2.32431429865962        2.93772049731144
H           -1.12681901871762       -1.97613755925487        2.43122778182688
H           -6.75993553237171        2.74805512361620        1.49057946193356
H           -3.85841563132546        4.11567331591751       -1.67904213337781
H           -1.52120334418015        3.54290723892258       -2.30963683875677
H           -0.27691238336902        1.87109844133393       -0.99110258790662
H           -1.30338708403089        0.77883715187741        0.92800903358700
H           -4.89303553082992       -0.46784347954434        5.88781150962098
H           -4.08551056333473       -1.46934487608569        7.12081885748121
H           -6.18465713625892       -0.63360103368405        7.95607932964491
H           -4.87223484953001        0.15869009041429        8.88904058928763
H           -6.23498901384830        5.78558152657385        7.52431081865890
H          -10.53032225033593        6.00830351894234        6.07524379965366
H          -12.21529440963335        4.34027441506536        5.33344479418555
H          -11.62281723065425        1.95223643112420        5.22560118679912
H           -9.35545632795082        1.19724764675704        5.80923783711009
N           -4.01542237595700        1.64650674591077        4.74766272640023
H           -4.34716685871432        0.87426676853412        4.97259401376914
H           -3.95727000101902        1.92166971481442        3.92081608263804
H           -4.49347295823211        2.27079472690693        5.07538814816982
N           -1.59555775498443        2.63879618292677        3.26441807979385
N           -1.97687061424474        2.09135663739790        4.03839029153907
101
 energy: -169.319326318017 gnorm: 0.430821819263 xtb: 6.5.1 (b24c23e)
N           -2.39754385949434        3.26045977833217        5.90376907104028
Mo          -2.49237447086931        1.29336720447808        5.36550065375294
N           -3.18000024617738        0.32558703216034        6.76556332432883
C           -2.19971720426143        0.05046320300789        7.76466375717920
C           -1.20726484434008        1.20335401285299        7.90913115762916
N           -0.59142286029049        1.56965120781984        6.63224608392347
C           -0.10788012212315        2.95564644993843        6.64036480154418
C           -1.07923552455317        3.81220202682950        5.80012855160949
C            0.43666313005838        0.62883270263781        6.16935411677312
C            0.12282440564733        0.35929086744747        4.68984687536765
N           -1.26802184880594        0.03014725181399        4.68918011379106
H           -0.75114130034054        3.79781749349368        4.75349559000144
H           -1.04422512677703        4.84946038479340        6.13922653112427
H            0.89288855227690        3.03012273832075        6.20962408497084
H           -0.06551590923767        3.34456118392762        7.66217026311687
H            0.73859138849062       -0.44498530870449        4.28092263169497
H            0.30404135609126        1.27340427437473        4.10635526363845
H            0.34117603890002       -0.31170707796226        6.71977705662695
H            1.45140182907114        1.01655176395861        6.30574344212450
H           -2.68645363970908       -0.11555527511226        8.72303401095054
H           -1.67291100290215       -0.87067272634507        7.46106534869167
H           -1.76729016964686        2.07252140006907        8.26183191094899
H           -0.44576499892728        0.93354457143001        8.65219855871740
C           -3.30644536437653        4.08647515095561        6.65121586975108
C           -3.63792331238370        5.43580407657212        5.95184593436313
O           -4.78831500697726        5.31940858184553        5.12115208739236
C           -4.61800980131830        5.17923126332025        3.79703325601266
O           -3.54996736563958        5.27113217161313        3.23933088693686
C           -5.91880062324238        4.92250860900518        3.12631516646003
N           -6.74193523269669        4.08578470486303        3.73811992085195
C           -7.91636416632415        3.86114962468799        3.14512344613808
N           -8.36403776705442        4.39566090012501        2.04183111266079
C           -7.55199570976477        5.26416781574461        1.40012623691741
C           -7.99313914942644        5.87830589976218        0.21400002290026
C           -7.17867298166413        6.76479315703672       -0.43783330540425
C           -5.90332185947069        7.06681141376876        0.06297209968872
C           -5.44370667742490        6.48360756841224        1.21379123437036
C           -6.25569759827262        5.56811928752754        1.90856671749113
C           -1.61178530726434       -1.33997599967643        4.48048614088629
C           -1.97816504318629       -1.60800217286322        2.99795917963892
O           -2.31748158984825       -0.41539871531013        2.31697959963082
C           -3.38965665149982        0.25681035903046        2.78904093699193
O           -4.01748496262061       -0.23183790363548        3.74353405985395
C           -3.89072937689728        1.28948012050554        1.87764943226408
N           -5.16152874784132        1.65467458113258        2.11707632206115
C           -5.72786383830651        2.51384182982725        1.28202685475970
N           -5.17911365914473        3.10995305743454        0.25777069103281
C           -3.89677877481805        2.77918321382581       -0.01879095684079
C           -3.28081091621469        3.39550683382648       -1.12097999933640
C           -1.99390077011090        3.07137114601364       -1.46142505864142
C           -1.28982321826261        2.12369403188869       -0.71347651140918
C           -1.86483220176015        1.50983741150948        0.37171301011798
C           -3.17836334588508        1.82010360670411        0.75670840967837
C           -4.36695161953384       -0.45950940209993        6.85648571705581
C           -5.34844053498409        0.06523769222129        7.91201993324415
O           -5.82017012113837        1.37034805606396        7.62000337758178
C           -6.80002807615957        1.48435311549522        6.69364553806715
O           -7.20342510024461        0.54596541321160        6.04131700529684
C           -7.30952475600830        2.86547375139775        6.65729909273511
N           -6.47132883621244        3.79838462460961        7.09713951205759
C           -6.92731442107669        5.04569336177683        7.14466440832123
N           -8.11143149435170        5.47279923858490        6.80286644381732
C           -8.99443319486235        4.55055485853886        6.36093399697084
C          -10.29307475800932        4.95806772857212        6.00554651851409
C          -11.21554636924225        4.02937285220864        5.60054147249384
C          -10.87841099656656        2.67036861898257        5.53763108541788
C           -9.61746118034062        2.24215772253821        5.86636346370489
C           -8.64346149201314        3.17124020501380        6.27596064396549
H           -2.86852253993472        4.33721102846597        7.63012922853647
H           -4.25790728844079        3.57293638932686        6.82262663379479
H           -2.80066121504236        5.78564898860633        5.33868578344079
H           -3.88843071956607        6.19101881569752        6.70111073166264
H           -8.56270432461882        3.14508463788700        3.63653917083123
H           -8.97740705466478        5.62864891656193       -0.14886501518519
H           -7.51627413632461        7.24099683572493       -1.34713912370542
H           -5.27804743642367        7.76998410594064       -0.46788302625893
H           -4.45917823338119        6.70634962700713        1.59408171912564
H           -2.47821481377961       -1.58314112446202        5.10472549421391
H           -0.77376029296150       -1.98841224109768        4.75963419228411
H           -2.80755372536080       -2.32236096383920        2.93561687157420
H           -1.12299939592754       -1.98004791493827        2.43315691001328
H           -6.76212990191718        2.73742164443540        1.48535778491076
H           -3.85898405327082        4.11544028218916       -1.67866895425728
H           -1.52118254776450        3.54299809929547       -2.31040843718844
H           -0.27704112262480        1.87144525802120       -0.99212649825323
H           -1.30294622709745        0.78094342857781        0.92867694579785
H           -4.89474224427631       -0.47954929006265        5.89681575780279
H           -4.09204174808441       -1.48398957957374        7.12569330845945
H           -6.18934524946836       -0.63282564482873        7.95967161295667
H           -4.87303419140972        0.15684609777636        8.89047714608058
H           -6.23474970701492        5.78636021863673        7.52415075162109
H          -10.53046230273137        6.00791229857305        6.07513915449000
H          -12.21515229998565        4.33988871399234        5.33375813704090
H          -11.62276086554631        1.95243049167393        5.22589037086091
H           -9.35523105302359        1.19748042375484        5.80918932497318
N           -4.04151007670487        1.70554057976562        4.73747128629747
H           -4.37590160726587        0.89202646290765        4.97852599655468
H           -3.97729677838961        1.97899945680711        3.85962393561910
H           -4.53858380424181        2.36813186340867        5.09365929555465
N           -1.59092566418656        2.67614888789014        3.19279374585501
N           -1.96222379020854        2.12128377374786        3.99399926848728
101
 energy: -169.421834996046 gnorm: 0.175445553102 xtb: 6.5.1 (b24c23e)
N           -2.38811817731028        3.25759472255010        5.91871044696448
Mo          -2.44376685867424        1.31875542903948        5.39339619401503
N           -3.15284631013880        0.32259855320627        6.77916998163058
C           -2.19100102211718        0.03653595362851        7.78709396787327
C           -1.20203044169047        1.19747778540305        7.92092072468835
N           -0.59682864807455        1.56312042120067        6.63591166451325
C           -0.10789035652814        2.95378845660474        6.64381530674356
C           -1.07689602201456        3.81517476536371        5.80879973818940
C            0.44180099682624        0.62578343610225        6.17057060593345
C            0.13135424464890        0.35137810704745        4.69414072254997
N           -1.25767823029654        0.01056528289233        4.70923017270972
H           -0.75001291352291        3.80556301548200        4.76009780942676
H           -1.04041130684819        4.85258405482932        6.14650611901418
H            0.89243419353793        3.02472847454521        6.21207422976972
H           -0.06390824351190        3.34042588489595        7.66600172248940
H            0.74935051037642       -0.44920027681376        4.28201508180528
H            0.30266246880286        1.26520197281946        4.10696300252396
H            0.34392346967584       -0.31477848702891        6.72190597070495
H            1.45383502067169        1.01864897830238        6.31403963998381
H           -2.67565492307873       -0.12364073270247        8.74981479700430
H           -1.66105462508304       -0.88164752393194        7.48095401214810
H           -1.76758505851382        2.06817249029841        8.26311611389318
H           -0.43783275443645        0.93578201736732        8.66186006733112
C           -3.30571476512595        4.08703161745433        6.65461806439339
C           -3.64000597215301        5.43190283756855        5.95011531637577
O           -4.78748686426264        5.30512041255886        5.12104455620211
C           -4.61238283284444        5.17877906587784        3.80100883922554
O           -3.54734824334632        5.26751918555826        3.24277454568409
C           -5.92124338319556        4.92615398080015        3.12910559967975
N           -6.74097142162028        4.09172491791878        3.73791984286509
C           -7.91842068748547        3.86308408471078        3.14658820907665
N           -8.36653143124708        4.40238765568483        2.04659576465656
C           -7.55386467717987        5.26579447708687        1.40344948618216
C           -7.99312914853181        5.87888342207973        0.21448886477851
C           -7.17872619050948        6.76370038652336       -0.43697434994223
C           -5.90240019906334        7.06552580915699        0.06401761112408
C           -5.44280605976139        6.48281402545952        1.21368157219345
C           -6.25693300298536        5.56951236214414        1.90972648365744
C           -1.60831946240916       -1.35226760089277        4.47993231835202
C           -1.97155679449468       -1.60979993115536        2.99483730542487
O           -2.29480224150524       -0.41876102840471        2.31200258904502
C           -3.41178427750089        0.20368539371248        2.73845743229356
O           -4.00918598530665       -0.28358243495276        3.70421479954023
C           -3.89067603422668        1.27428768262491        1.86840382724597
N           -5.15771187692522        1.65842379266631        2.12202890835505
C           -5.72473723142387        2.50810029730376        1.28359815104040
N           -5.17859038209265        3.10552751527495        0.25501430756287
C           -3.89553930809293        2.78068064512276       -0.01799210359103
C           -3.28011087695877        3.39629290825536       -1.12021900916288
C           -1.99304052228128        3.07172167993007       -1.46196340712142
C           -1.28881301179794        2.12561551217138       -0.71474593198909
C           -1.86353717182456        1.51064363850241        0.37100975915883
C           -3.17574952141166        1.81834074339645        0.75233893954074
C           -4.35638455809525       -0.45662900118535        6.86405577984196
C           -5.35017519550986        0.06446829378394        7.91152267131074
O           -5.81279305957107        1.36949474468882        7.61541857367017
C           -6.80258885769896        1.48040945867705        6.69392386687399
O           -7.20452640252584        0.54124337409489        6.04848867537042
C           -7.30993747990269        2.86490287695227        6.66007772862722
N           -6.47344043567109        3.79901594001335        7.09659789689047
C           -6.92757354651052        5.04676483543634        7.14379801779116
N           -8.11247089323286        5.47397727392399        6.80317502410441
C           -8.99383061344964        4.55115627680160        6.36124281770110
C          -10.29278822972537        4.95777724452343        6.00524174894491
C          -11.21496147818567        4.02909057988710        5.60035790593624
C          -10.87757234319994        2.67025086974372        5.53740884812130
C           -9.61690753973719        2.24209532307351        5.86623392265049
C           -8.64357204327049        3.17176198178256        6.27661755320480
H           -2.87188497298650        4.33946929939759        7.63470188321434
H           -4.25820713768950        3.57441938231723        6.83044336745321
H           -2.80166364086313        5.78220536866630        5.33829391044331
H           -3.88992679498570        6.18812331926362        6.69914818361645
H           -8.56265700302739        3.14545631609591        3.63681559849375
H           -8.97704070695476        5.62882689327436       -0.14943707409739
H           -7.51531268811425        7.24052567427901       -1.34694568207225
H           -5.27830254176255        7.76923879773710       -0.46825461375216
H           -4.45846473952579        6.70559935317474        1.59344406862046
H           -2.47733738945417       -1.58913705579046        5.10230481546484
H           -0.77263309224560       -2.00405281611109        4.75942574868984
H           -2.80615520773926       -2.31875953547202        2.93371067568606
H           -1.11707191747946       -1.98800024291838        2.43480245742302
H           -6.76369326574573        2.72632668379025        1.47918054133202
H           -3.85834475752090        4.11618923619546       -1.67800592649755
H           -1.52012758840193        3.54354643030417       -2.31112184305541
H           -0.27587235767499        1.87250098841600       -0.99302581353205
H           -1.30084349984584        0.78395752430864        0.92926193812867
H           -4.88741115518957       -0.48662168581704        5.90455064724149
H           -4.09836065451566       -1.49022656040438        7.13054080089850
H           -6.19415068039531       -0.63065144043030        7.96318747845795
H           -4.87520975595118        0.15491523576010        8.89096215464900
H           -6.23468982822955        5.78723568262143        7.52350174227596
H          -10.53080235552976        6.00764363314247        6.07423240715382
H          -12.21491260812148        4.33967359393324        5.33305650066524
H          -11.62285828635310        1.95304890029943        5.22497043698691
H           -9.35498816662705        1.19775058584861        5.80822449682037
N           -4.09591375606519        1.76192792880655        4.73515178206951
H           -4.42938626829051        0.89209108288058        4.99084041577685
H           -4.02621293674490        2.02720662207200        3.79925913300935
H           -4.61532446312328        2.46080776571435        5.12786809531320
N           -1.59258021117745        2.71192514404432        3.08937790371862
N           -1.94659914051860        2.15322717716375        3.95277006461136
101
 energy: -169.470780624072 gnorm: 0.083736982297 xtb: 6.5.1 (b24c23e)
N           -2.37637780269851        3.25808975493850        5.93419881577688
Mo          -2.43510389922926        1.35739451439713        5.38035238836504
N           -3.13025073024412        0.31997782868933        6.79608958815786
C           -2.17607589582405        0.02046804545359        7.81570132476098
C           -1.18885304801709        1.18817726646881        7.94045054278777
N           -0.59053008762071        1.55713239083285        6.64893642181550
C           -0.10250051348352        2.95054693241713        6.65324493031472
C           -1.06825320535223        3.82199995360116        5.82317220363921
C            0.44965314534893        0.62128052784719        6.17714708407814
C            0.13633459797741        0.34207511662273        4.70184060063791
N           -1.25664639764543        0.00245612964055        4.72513342487696
H           -0.74565017473671        3.81860800998182        4.77233452629044
H           -1.03016971723748        4.85895495745361        6.16521786006397
H            0.89576065686583        3.01617394150092        6.21803075940044
H           -0.05746450020837        3.33382380660955        7.67601765029956
H            0.76069397752974       -0.45653434660646        4.28987180245265
H            0.30278678592628        1.25240240217724        4.10835308783421
H            0.35098841501208       -0.31961978503500        6.72724765300627
H            1.45857043644447        1.01908160545887        6.32667816081386
H           -2.65646884222642       -0.13706390492419        8.78652708074681
H           -1.64348788858009       -0.90004877804253        7.51969916468722
H           -1.76473165470561        2.05729368958407        8.27249299673203
H           -0.41937583028376        0.94148834303065        8.68024969479015
C           -3.30122199787158        4.08770832503770        6.66397828336127
C           -3.64035551813086        5.42479054250486        5.95076268646377
O           -4.78595687938821        5.28616752449296        5.12333150696835
C           -4.60910966568458        5.17382230312376        3.80398155146442
O           -3.54331286158461        5.26435052316025        3.24573009151962
C           -5.92226159848528        4.92997512160940        3.13139791566244
N           -6.74207090174774        4.09708703478271        3.74020173089693
C           -7.92151757079888        3.86871718577372        3.15118367815569
N           -8.37058468097750        4.41142934998077        2.05389285126829
C           -7.55627278948966        5.27105228920096        1.40832963351788
C           -7.99393227088006        5.88039465355143        0.21639940447795
C           -7.17839529712623        6.76271262994599       -0.43628397334551
C           -5.90150623400666        7.06423724953357        0.06415452739240
C           -5.44173626136353        6.48216483961981        1.21376029321055
C           -6.25795105854065        5.57289914653957        1.91185647932488
C           -1.60284912527420       -1.36107288592518        4.48184969894617
C           -1.95679045245016       -1.61614189718458        2.99132567333431
O           -2.27366808324967       -0.42850741952355        2.30105909448709
C           -3.42744262676562        0.16229983979686        2.69086594504108
O           -4.01688160912708       -0.31222427193087        3.66649500261849
C           -3.89390948884940        1.24582287586803        1.84349333143496
N           -5.15523469775515        1.64874362133133        2.11361078382923
C           -5.72166994585973        2.50089204167632        1.28195400521652
N           -5.17967638283219        3.09767965293194        0.24925539398980
C           -3.89415494162521        2.78078469568623       -0.02033633185661
C           -3.27817948244986        3.39911273377963       -1.12037696256901
C           -1.99131364911047        3.07393229220829       -1.46380474729702
C           -1.28549009331824        2.12882065310587       -0.71765984941126
C           -1.86053850915627        1.51029139270744        0.36610169330080
C           -3.17536560871710        1.81045772334697        0.74095372803252
C           -4.34251100482713       -0.46199224289918        6.87785503562346
C           -5.34638005705805        0.06638094245649        7.91476549788903
O           -5.80337862402797        1.37135656536132        7.61192158456872
C           -6.80304952557643        1.47834815381301        6.69697301667424
O           -7.20954447642349        0.53312549994948        6.06152770747461
C           -7.31035104659516        2.86325189143394        6.66281562767097
N           -6.47403632431261        3.79956351258833        7.09657981754256
C           -6.92786853660979        5.04742248282664        7.14314767311774
N           -8.11316185653932        5.47500910414070        6.80347697815985
C           -8.99383923445816        4.55113570228309        6.36192443095805
C          -10.29254215125791        4.95749183372941        6.00491880341408
C          -11.21460099632763        4.02868473243765        5.59997412749202
C          -10.87708152239314        2.67009294723334        5.53692490865701
C           -9.61642035124925        2.24202547467636        5.86638189135701
C           -8.64384907016014        3.17148363233251        6.27820804106067
H           -2.87311426266305        4.34580219559844        7.64508939921524
H           -4.25386947861973        3.57477834428462        6.84238584059841
H           -2.80352578680678        5.77590311570605        5.33694825922394
H           -3.89329040891298        6.18346272990834        6.69599289556235
H           -8.56276190751097        3.14727705391733        3.63894309959458
H           -8.97698920959191        5.62911414266769       -0.14914638138287
H           -7.51381016896149        7.23892333975597       -1.34682470854592
H           -5.27830021249198        7.76747049422627       -0.46938209262499
H           -4.45670750330676        6.70355723515935        1.59242604111428
H           -2.47744409798870       -1.59903077102186        5.09612228379343
H           -0.77226081041900       -2.02379641962570        4.76007705254915
H           -2.79852542103965       -2.31667955440717        2.92997565618128
H           -1.10224624286944       -2.00456170297523        2.43822369276164
H           -6.76416472921236        2.71043979653841        1.47085516936610
H           -3.85686926923268        4.11907142392998       -1.67730928384134
H           -1.51912683402720        3.54541899025131       -2.31337319471359
H           -0.27256530458050        1.87590372659089       -0.99532705049365
H           -1.29622703201335        0.78773912419347        0.92770091473798
H           -4.87119243768235       -0.49963889889364        5.91654769740639
H           -4.09921068030849       -1.50180829550362        7.14461867946943
H           -6.19456694792014       -0.62552166881913        7.96394719110815
H           -4.87897402469026        0.15433932133227        8.89808770732515
H           -6.23457419110891        5.78818660256576        7.52188882762618
H          -10.53096604327833        6.00730593123135        6.07290493309029
H          -12.21432136953782        4.33920480479486        5.33212485877369
H          -11.62260227350433        1.95364611318388        5.22358314396887
H           -9.35425030251066        1.19789833865946        5.80703574530379
N           -4.17125250212485        1.82689910162658        4.71285185101113
H           -4.50372741599566        0.91720801484083        4.97330576569856
H           -4.10364761731842        2.08334022659172        3.74052744692277
H           -4.70482623422383        2.54923056422409        5.13637139657347
N           -1.59671219174212        2.74229994758588        2.98248355841325
N           -1.93699666438507        2.19630342068963        3.89608129078850
101
 energy: -169.497868687648 gnorm: 0.073048611310 xtb: 6.5.1 (b24c23e)
N           -2.36619265002311        3.25841969871937        5.95398707894956
Mo          -2.45261738664483        1.39013490615034        5.35375401476442
N           -3.11395247187318        0.32221252654325        6.80054350188931
C           -2.15868875671010        0.01417691405275        7.82773653909950
C           -1.17399008820989        1.18357351596540        7.95310115584965
N           -0.58156718796106        1.55628259152684        6.65696714714780
C           -0.09113002909000        2.94734529493333        6.66743604195150
C           -1.05742593471733        3.82876845874212        5.84575175865672
C            0.45552209433504        0.61745999975847        6.18662205750792
C            0.13651962803509        0.33281340706721        4.71250293654128
N           -1.26160786624105       -0.00103919395603        4.73597358518498
H           -0.73676967691070        3.83521658410267        4.79494931931035
H           -1.01674504573814        4.86344887782444        6.19841900327628
H            0.90528993754056        3.00765777025923        6.22852358572359
H           -0.04464487711281        3.32460016296863        7.69239676902940
H            0.76569035536662       -0.46728978825485        4.30572833066213
H            0.30523300661551        1.23804120638915        4.11248069033479
H            0.35745477844357       -0.32305654460713        6.73643880444538
H            1.46378840172885        1.01601696437520        6.33895183241557
H           -2.63409145573999       -0.14238262498758        8.80605057841280
H           -1.62583073647286       -0.91430711002174        7.55465508379750
H           -1.75875485226234        2.04653251134679        8.28519572362027
H           -0.39889720872695        0.94888078333960        8.69268064756700
C           -3.29439381877394        4.08819309747337        6.68011186470299
C           -3.63998751377074        5.41474987385196        5.95393193481738
O           -4.78362247719142        5.26079203653813        5.12713095274864
C           -4.60685001312550        5.16564810499144        3.80616730233408
O           -3.53979159424228        5.26143614968471        3.24988240718442
C           -5.92135280892328        4.93258860804933        3.13339114791579
N           -6.74291591488078        4.10100700494974        3.74360344086988
C           -7.92425547791103        3.87624479104188        3.15767053813839
N           -8.37539454302501        4.42235811540947        2.06329775643364
C           -7.55925189234601        5.27878634835926        1.41513199019352
C           -7.99556215557939        5.88327504930699        0.22047166834203
C           -7.17792167734359        6.76181029720568       -0.43502718770108
C           -5.90051998616541        7.06264755656660        0.06412867256229
C           -5.44033550077234        6.48146085309748        1.21424534568395
C           -6.25862641662475        5.57701859125471        1.91538387784335
C           -1.60040206134179       -1.36723837755219        4.48401669771579
C           -1.94060497079019       -1.62732882495139        2.98810229587912
O           -2.25890935353910       -0.44498535879351        2.28796062963035
C           -3.43268671288352        0.13109913636522        2.65268207799965
O           -4.03185391295236       -0.32932330917740        3.63002020781183
C           -3.89677107124459        1.20923494431385        1.80793892459221
N           -5.15378406046658        1.62201391824021        2.08987745851390
C           -5.72065903942810        2.48393805623935        1.26986738105057
N           -5.18119454868061        3.08547243011606        0.23841299513085
C           -3.89327250956417        2.77606065304459       -0.02953280826283
C           -3.27502856880010        3.40316739325430       -1.12309758744744
C           -1.98836049796288        3.07857297804490       -1.46787648917310
C           -1.27967075830404        2.13372870843869       -0.72357270748383
C           -1.85537376104487        1.50830597852398        0.35533820609143
C           -3.17563331062213        1.79671457525089        0.72171785487232
C           -4.32512982194964       -0.46676391078897        6.89143939398571
C           -5.33799683568544        0.06912069300196        7.91871601076110
O           -5.79062408525137        1.37380860296087        7.60735101679574
C           -6.80231128892937        1.47606775791554        6.70443098064191
O           -7.21843857933379        0.52443520021541        6.08322216590369
C           -7.31039601577683        2.86066723286967        6.66631408850484
N           -6.47376600746739        3.79937410878103        7.09636607617169
C           -6.92795020479768        5.04728168226554        7.14216564986860
N           -8.11338495019461        5.47518033022147        6.80378568574097
C           -8.99389925673210        4.55037757819835        6.36333978797080
C          -10.29201619049661        4.95691609899633        6.00480662291357
C          -11.21388591120104        4.02804821354723        5.59960084545985
C          -10.87618429366377        2.66958424647993        5.53646649851104
C           -9.61572096411077        2.24148664053510        5.86716446545364
C           -8.64375178291738        3.17033680455861        6.28124173904444
H           -2.86946756480644        4.35590896943149        7.66013118464550
H           -4.24420344294731        3.57137792122959        6.86338297996014
H           -2.80579102494303        5.76536315194431        5.33595787839491
H           -3.89881458655898        6.17872503274789        6.69143835944094
H           -8.56403026578387        3.15283521484404        3.64445011822763
H           -8.97760842469938        5.63054901378081       -0.14675261057196
H           -7.51182054698097        7.23558707730264       -1.34713793435363
H           -5.27735441712094        7.76393600422653       -0.47151944139809
H           -4.45376177380542        6.69994985803319        1.59072844279053
H           -2.48061082242362       -1.61069140799712        5.08834261316696
H           -0.77433686222825       -2.03758024463462        4.76498298321505
H           -2.78566645122940       -2.32280261430915        2.92521714777864
H           -1.08292749729229       -2.02474242028805        2.44491719154994
H           -6.76248720194639        2.69344700771933        1.46265028505398
H           -3.85364604505319        4.12573515982955       -1.67645978605532
H           -1.51740988345541        3.55061187807610       -2.31755052446003
H           -0.26579437960572        1.88414882576924       -0.99968322051985
H           -1.28946982296357        0.79043858993241        0.92123346409630
H           -4.84580043059727       -0.51392978056640        5.92661477654649
H           -4.09041737509189       -1.50696517664428        7.16839744337287
H           -6.19120153946311       -0.61852719284389        7.96315628736818
H           -4.88126250399026        0.15664259467608        8.90707208503164
H           -6.23415294580877        5.78871616610779        7.51910969774051
H          -10.53064165954189        6.00673445488685        6.07129554329755
H          -12.21323163869541        4.33853622770513        5.33093842630501
H          -11.62151976279535        1.95381232273544        5.22169129581958
H           -9.35291106308900        1.19761152677030        5.80621642917293
N           -4.26235384923226        1.89547017607207        4.68645167724098
H           -4.59819035093823        0.95879556176021        4.94140519895149
H           -4.19907094415979        2.14575931354649        3.69216049165518
H           -4.80166564902838        2.63390071730482        5.13772965604779
N           -1.59171819013410        2.76776929504785        2.90305459976421
N           -1.93154675441457        2.23162439467108        3.84132690786875
101
 energy: -169.514846976713 gnorm: 0.069225055375 xtb: 6.5.1 (b24c23e)
N           -2.35866196397679        3.26069171797482        5.97247843247899
Mo          -2.48160218673776        1.41542830085231        5.32087223498399
N           -3.10282748272697        0.32726684843116        6.79924479166971
C           -2.14440951246179        0.01526265428021        7.83078530904957
C           -1.16280530795992        1.18261814186179        7.95948835937593
N           -0.57441199847664        1.55693016765838        6.66223956611698
C           -0.07949017723640        2.94245480772824        6.68255172034780
C           -1.04735066682873        3.83452489038853        5.87162177001191
C            0.45561309524441        0.61302922509670        6.19554209057544
C            0.13321884282219        0.32461071036490        4.72178307627685
N           -1.26890715851102       -0.00020131983075        4.73586100268342
H           -0.72627425489587        3.85380125927802        4.82218004814954
H           -1.00507743500189        4.86446509323574        6.24116101263215
H            0.91542823591601        3.00047735865329        6.24014947019302
H           -0.02715682325104        3.31147198313548        7.71074157219456
H            0.76280338035054       -0.48099929342468        4.32396949352557
H            0.31127156367421        1.22519123647818        4.11798744746718
H            0.35983982072460       -0.32566663605100        6.74774204851314
H            1.46556857672299        1.00879473874800        6.34644066023884
H           -2.61777460754565       -0.14051365280244        8.81329745185938
H           -1.61232419147157       -0.92086089709612        7.57723447543481
H           -1.75035741736631        2.04002758662648        8.29874811915116
H           -0.38142941768953        0.95446292685806        8.69680221049308
C           -3.28604314831518        4.08786909096378        6.70124215330687
C           -3.64065247023537        5.40191066576305        5.95963933405079
O           -4.78123949722122        5.22949620400651        5.13183571139430
C           -4.60472760588515        5.15575485369187        3.80773258410951
O           -3.53640639987946        5.26152686339723        3.25466089367561
C           -5.91866827349095        4.93307524563763        3.13524484596546
N           -6.74251738242651        4.10209052283216        3.74698753863790
C           -7.92662796196309        3.88456126478282        3.16574824387483
N           -8.38051164687453        4.43436437235425        2.07442131122758
C           -7.56219097316840        5.28717256670403        1.42331884516171
C           -7.99765760209505        5.88737690482059        0.22675550985213
C           -7.17727485480418        6.76077367032595       -0.43302636477593
C           -5.89911215587840        7.06010800480206        0.06409362906389
C           -5.43848139845607        6.48011778599345        1.21508840290686
C           -6.25868880595993        5.58061458276310        1.91999402030755
C           -1.60230046736608       -1.36957197518656        4.48541273817214
C           -1.92623585888725       -1.64222056445608        2.98598408009838
O           -2.25021766752855       -0.46678762520013        2.27393559924706
C           -3.42790085119150        0.10792791090546        2.62582057833304
O           -4.04336993387869       -0.33682159469074        3.60241687538905
C           -3.89635787274260        1.17390768978792        1.76942751197366
N           -5.15184001160193        1.58448032827993        2.05603229378698
C           -5.72024620238709        2.45958182499198        1.24937359090629
N           -5.18186590576719        3.06964763021643        0.22303974910545
C           -3.89254693923455        2.76549580812534       -0.04586727047409
C           -3.27111123145972        3.40620683984231       -1.12978338469686
C           -1.98371486604775        3.08524431912524       -1.47455912557257
C           -1.27148268937749        2.13986229899247       -0.73311943224453
C           -1.84779404727250        1.50479307018677        0.33925871723087
C           -3.17432850565634        1.78011889494958        0.69742111188916
C           -4.30656304362604       -0.47061787328499        6.90343885108898
C           -5.32644990441324        0.07326587016719        7.92186417342845
O           -5.77495453069537        1.37780567982220        7.60184352111591
C           -6.80166438726027        1.47352183257967        6.71668542845266
O           -7.23172089358090        0.51522355465647        6.11363127675386
C           -7.31035088585274        2.85791139181998        6.67151481710632
N           -6.47288722558303        3.79880707950746        7.09667472253826
C           -6.92731297276706        5.04677157855910        7.14091063777003
N           -8.11303696092073        5.47449347273612        6.80424720716233
C           -8.99370006654726        4.54889744988852        6.36543895323697
C          -10.29110278769215        4.95575551146857        6.00506484982091
C          -11.21273537330277        4.02693745776750        5.59933913241188
C          -10.87483821501996        2.66850412169339        5.53626707860671
C           -9.61490728773140        2.24025076513843        5.86890698135831
C           -8.64342319069274        3.16843212394012        6.28571878206954
H           -2.85915988646394        4.36884132173706        7.67718847935477
H           -4.22996080320621        3.56373054409224        6.89349710961037
H           -2.80854846496407        5.74986568364841        5.33712476404954
H           -3.90693095764972        6.17378244526037        6.68629562172959
H           -8.56693269046895        3.16198051851095        3.65337118213792
H           -8.97930990530339        5.63421420146557       -0.14106915629007
H           -7.50954571240793        7.23057176628017       -1.34766426293180
H           -5.27499585746517        7.75800209634736       -0.47463858774174
H           -4.44978818203606        6.69466626453401        1.58849477171409
H           -2.48808046729864       -1.61833075735379        5.07999245237678
H           -0.77979387156979       -2.04208828815790        4.77550883846624
H           -2.76868835676118       -2.33950292937838        2.92055384406371
H           -1.06194068459446       -2.04385875033700        2.45507909170295
H           -6.76020313650054        2.67171524083347        1.45104340323412
H           -3.84875971236499        4.13469913102965       -1.67638745463298
H           -1.51359716933353        3.56100456515806       -2.32249272801946
H           -0.25518052548251        1.89793676588696       -1.00656877701253
H           -1.28115233202405        0.78987955933394        0.90840153256271
H           -4.81628313021721       -0.52939784209344        5.93416286347416
H           -4.07239972476685       -1.50630351286833        7.19870615436915
H           -6.18367288064615       -0.61045835422446        7.96074103128699
H           -4.87982222167905        0.16171706376661        8.91486423791997
H           -6.23284334386556        5.78908523366765        7.51513723969039
H          -10.52954060565022        6.00570966793965        6.06955663939772
H          -12.21159190303922        4.33749652017493        5.32931063192917
H          -11.61959034258382        1.95326175746083        5.21932867397295
H           -9.35131132657311        1.19665845924292        5.80661811285067
N           -4.35826738606733        1.96471395301026        4.66306760543615
H           -4.70092400308592        1.01279818029743        4.90425174556201
H           -4.30294716058159        2.21090687098957        3.65843649770667
H           -4.89556534646288        2.71223499498485        5.13921858302255
N           -1.57574142989673        2.79372497997842        2.85010246816149
N           -1.92678924957079        2.25846251917116        3.78935203259882
101
 energy: -169.526355975963 gnorm: 0.058085233189 xtb: 6.5.1 (b24c23e)
N           -2.35364056363488        3.26345193767913        5.98619734055697
Mo          -2.51336865653990        1.43409016110636        5.28753548613001
N           -3.09678777581338        0.33547802184935        6.79414202473065
C           -2.13535578428743        0.02260159308116        7.82739492872557
C           -1.15514600572711        1.18448417124277        7.96135278074027
N           -0.56839322973973        1.55731533948701        6.66600259175388
C           -0.06887109296359        2.93607370548909        6.69514264438250
C           -1.03942631867424        3.83785870224464        5.89623687376124
C            0.45158395056352        0.60734909058314        6.20198708355544
C            0.12783941665982        0.31775968860622        4.72768178889837
N           -1.27684958030490        0.00484712964584        4.72582873550636
H           -0.71594298165433        3.87241418835794        4.84881700663705
H           -0.99739386587192        4.86125994354528        6.28585034924351
H            0.92451156572637        2.99467870407943        6.24876951937222
H           -0.00678377723216        3.29617350112999        7.72681775429024
H            0.75384081468067       -0.49568247348868        4.33934037695906
H            0.32053774303224        1.21520569531318        4.12395710319645
H            0.35745471379873       -0.32888627939140        6.75797643962290
H            1.46495699017816        0.99770331480958        6.34803928320471
H           -2.61051303205424       -0.13274069010502        8.81023731820398
H           -1.60492060255470       -0.91853093819465        7.58510006537755
H           -1.73990735727976        2.03940358706661        8.31010825205851
H           -0.36897842799161        0.95642590756503        8.69564529826950
C           -3.27729174429224        4.08533898192412        6.72373281238827
C           -3.64375417651919        5.38657003551056        5.96758571266668
O           -4.77930157659670        5.19348908733853        5.13695391773182
C           -4.60214879280959        5.14594973004724        3.80911208883778
O           -3.53287617006565        5.26801974255039        3.26026094968085
C           -5.91421140485514        4.93104894276470        3.13683619808426
N           -6.74041281060769        4.09980447883424        3.74945623532588
C           -7.92823020231940        3.89224589742552        3.17445726142098
N           -8.38509152040636        4.44629695778084        2.08635986586900
C           -7.56426445840134        5.29489079686724        1.43219505971337
C           -7.99951614484775        5.89236567022420        0.23482506638490
C           -7.17605049301109        6.75949558019895       -0.43028743347052
C           -5.89661310699824        7.05608253952935        0.06401863777752
C           -5.43571533384021        6.47754687325998        1.21610022644016
C           -6.25757904792493        5.58275285241454        1.92499691680813
C           -1.60817020496224       -1.36800111049532        4.48679570468771
C           -1.91344352455673       -1.65867350141194        2.98561106995430
O           -2.24533549691767       -0.49155879959958        2.25972412806089
C           -3.41509590130337        0.09117774317907        2.61022040771067
O           -4.04352354856137       -0.33514483392463        3.58894285432373
C           -3.89156880976532        1.14526152358648        1.73532455693545
N           -5.14814941209308        1.54460064306351        2.02037496614132
C           -5.71953543258182        2.43022840610780        1.22401284206120
N           -5.18100864656780        3.05046967613810        0.20496533593869
C           -3.89064082234043        2.75097436813853       -0.06572097450730
C           -3.26666661011615        3.40690338233738       -1.13943113550643
C           -1.97714023604418        3.09352063991936       -1.48241565572945
C           -1.26142931367652        2.14668157053652       -0.74495155419692
C           -1.83805580140307        1.50003145821818        0.32010398485197
C           -3.17004980894302        1.76304258583685        0.67238801497888
C           -4.28979243232722       -0.47221083454920        6.91137840213374
C           -5.31384978623056        0.07829676225448        7.92322043283484
O           -5.75798637303705        1.38274988311470        7.59548879392040
C           -6.80246381638853        1.47075969186999        6.73311222410316
O           -7.24981516567411        0.50578236512825        6.15176825645604
C           -7.31096182673899        2.85519890181986        6.67907873602116
N           -6.47216143935025        3.79785449501936        7.09854894754246
C           -6.92614452951809        5.04605725816046        7.13980703101133
N           -8.11238505546460        5.47313808171867        6.80490491436800
C           -8.99340053359052        4.54684354088272        6.36817733250702
C          -10.28997495549197        4.95403787112755        6.00551403876389
C          -11.21126467256712        4.02538025604271        5.59886033714267
C          -10.87327663804357        2.66688948259816        5.53617645560309
C           -9.61430785182963        2.23831492244154        5.87168844589867
C           -8.64340010242699        3.16593261693456        6.29153945580705
H           -2.84247985311986        4.38158058488939        7.69243430591589
H           -4.21290799737045        3.55194583539652        6.93015195731034
H           -2.81240891335572        5.73085214943180        5.34184906023693
H           -3.91858365319961        6.16738828350778        6.68176588810131
H           -8.57122984672187        3.17366703123910        3.66482381471125
H           -8.98204366591073        5.64085089795844       -0.13163763923532
H           -7.50707734010667        7.22493375203842       -1.34758031584013
H           -5.27072240635410        7.74955836102325       -0.47835437510625
H           -4.44481503339245        6.68790880048403        1.58617120146144
H           -2.49971122893484       -1.61836388039302        5.07252485300307
H           -0.78897032425272       -2.03878011901519        4.79170266975026
H           -2.74786300199508       -2.36476582207181        2.91650900604145
H           -1.03965355187302       -2.05862593296343        2.46804565708138
H           -6.75799884088415        2.64405404230948        1.43495609688150
H           -3.84330361078095        4.14229754149027       -1.67806878763515
H           -1.50681010268342        3.57728330301611       -2.32585814753062
H           -0.24165453260911        1.91591475691283       -1.01542267877212
H           -1.27134573143330        0.78537588100564        0.89001155701727
H           -4.78974512256430       -0.54488996372235        5.93890352081895
H           -4.04906081724732       -1.50035955317022        7.22863842039736
H           -6.17376787177844       -0.60207552558866        7.95777529752734
H           -4.87384972101000        0.16833171340497        8.91912856738466
H           -6.23064570127655        5.78938412270767        7.51014339403417
H          -10.52780238254408        6.00424777887685        6.06770325651909
H          -12.20948934655228        4.33610812437699        5.32685219615118
H          -11.61709689699832        1.95200420571941        5.21643836207106
H           -9.35002687086964        1.19497766654778        5.80884939978505
N           -4.45383298375489        2.03246913556241        4.64789813014779
H           -4.80547790885865        1.07589126115137        4.86922352596738
H           -4.41131322865678        2.27475924529905        3.64137826480624
H           -4.98275890375160        2.78245167436938        5.14539739544561
N           -1.55332247520409        2.81671519349804        2.81387285554740
N           -1.92135735426716        2.27736343014492        3.74138408935044
101
 energy: -169.534254360526 gnorm: 0.045776168242 xtb: 6.5.1 (b24c23e)
N           -2.35012464154152        3.26413693529521        5.99402139267998
Mo          -2.54204066133103        1.44713466221511        5.25774822470888
N           -3.09607403109125        0.34634484771867        6.78505944840640
C           -2.13302812950731        0.03395130199918        7.81874954137820
C           -1.15075637254118        1.18801104189245        7.95975268738427
N           -0.56208964381157        1.55701982794083        6.66857606245641
C           -0.05893636014551        2.92952019947997        6.70242369391313
C           -1.03407665855229        3.83850095286621        5.91582574884604
C            0.44611390633481        0.60040452470307        6.20488393078325
C            0.12133941337728        0.31312488615512        4.72920203133857
N           -1.28465071693227        0.01385410040857        4.70977507927540
H           -0.70710645637717        3.88932538708579        4.87067405049694
H           -0.99430212923904        4.85478531435185        6.32487993953367
H            0.93226308611739        2.99005505394266        6.25043296068019
H            0.01539757357959        3.28202781432090        7.73685414518741
H            0.74106545091183       -0.50832029043691        4.34782081624083
H            0.33078008189583        1.20912304341277        4.12890203994809
H            0.35109226467066       -0.33374421430600        6.76407752879092
H            1.46388011700217        0.98317511747166        6.34438750939999
H           -2.61232013208382       -0.12152275367152        8.79922035591882
H           -1.60475047981314       -0.90935763823054        7.57958711611447
H           -1.72844364401975        2.04419288595666        8.31689047336218
H           -0.36347709872602        0.95371707192212        8.69244057320030
C           -3.26877515242353        4.07934604671133        6.74435520935302
C           -3.64953254654318        5.36903964656474        5.97714386867155
O           -4.77782640706490        5.15554868972610        5.14205913522645
C           -4.59899748771736        5.13808475453010        3.81085351643417
O           -3.52949955791995        5.28353092012163        3.26710698181170
C           -5.90837003143770        4.92679609221337        3.13807222190350
N           -6.73708050857190        4.09525046511934        3.75094292456638
C           -7.92914946579482        3.89899769314012        3.18322658125981
N           -8.38859478987020        4.45741580230314        2.09821655667048
C           -7.56487566193892        5.30107658957893        1.44095416714529
C           -8.00061300500355        5.89798734689150        0.24401015133158
C           -7.17394947417669        6.75808627484566       -0.42691946115019
C           -5.89245500780738        7.05025745154278        0.06369583952682
C           -5.43154038504458        6.47318019862290        1.21684469250243
C           -6.25489656923128        5.58281432395337        1.92956178601679
C           -1.61666476373231       -1.36281511048306        4.48901971832807
C           -1.90096246342160       -1.67389053221735        2.98749658212471
O           -2.24246149831152       -0.51666013246730        2.24594629589020
C           -3.39635268366029        0.08225291873123        2.60485263266753
O           -4.02836015631651       -0.32136215065355        3.59214487568077
C           -3.88274388013947        1.12482954782905        1.70995286449087
N           -5.14213002852691        1.50907000709430        1.98972958077522
C           -5.71795886322988        2.39839785421436        1.19737976245620
N           -5.17873437107043        3.02782165821082        0.18563634691604
C           -3.88699635060825        2.73404536977179       -0.08598395458072
C           -3.26188398782630        3.40484839820288       -1.15024956689870
C           -1.96870716819386        3.10300853802495       -1.48950815756027
C           -1.25016018931254        2.15359833357012       -0.75720755454225
C           -1.82700606726218        1.49378693982721        0.29977062649668
C           -3.16285447400795        1.74615527820042        0.64932990092783
C           -4.27749781055645       -0.47136121130311        6.91390931911800
C           -5.30193776826199        0.08349038518506        7.92303798226601
O           -5.74237543193909        1.38755921953913        7.58954253044129
C           -6.80625853571433        1.46783538164546        6.75328678154076
O           -7.27250078728665        0.49648109526553        6.19624402566246
C           -7.31318646517429        2.85253219965255        6.68954877966456
N           -6.47263720137441        3.79642893485491        7.10319369504613
C           -6.92513925768772        5.04520267191628        7.13948163214847
N           -8.11191332575503        5.47148882336882        6.80566274991290
C           -8.99349743729684        4.54457456765529        6.37151046017267
C          -10.28907966874777        4.95211237849453        6.00590356042419
C          -11.20987894752724        4.02369177187232        5.59782679948697
C          -10.87207970686607        2.66505211174020        5.53609312675089
C           -9.61455435329962        2.23594429858462        5.87570415092355
C           -8.64445401318257        3.16315816031361        6.29870610455993
H           -2.82132740437647        4.39023938174286        7.70346875832726
H           -4.19475770598296        3.53661754713844        6.96865387690769
H           -2.81770262226478        5.71153115965972        5.35090847066436
H           -3.93408054422179        6.15696911437456        6.67985805597423
H           -8.57602854691871        3.18615946444918        3.67725558238594
H           -8.98555308517968        5.65066477004996       -0.11880673568378
H           -7.50445804633498        7.21994489048722       -1.34618907397585
H           -5.26412523916133        7.73858539476588       -0.48251584000934
H           -4.43865963474102        6.67959312226024        1.58381677792624
H           -2.51482775273058       -1.60954816231337        5.06613360400762
H           -0.80154784178161       -2.03006836355908        4.81281767725943
H           -2.72295264501497       -2.39446656824386        2.91390043717642
H           -1.01542202400400       -2.06673249169520        2.48374747142906
H           -6.75658359862626        2.60971037653021        1.41345572933295
H           -3.83856144661050        4.14532048242275       -1.68197664755606
H           -1.49709998859847        3.59855470931652       -2.32579070215116
H           -0.22667999636831        1.93560866180765       -1.02512105383463
H           -1.26002863747395        0.77697707330784        0.86741869374027
H           -4.77236692831526       -0.55854550970848        5.94118783251224
H           -4.02514625895704       -1.49102228567786        7.25085128517453
H           -6.16334956865494       -0.59419210243251        7.95635604485613
H           -4.86340438839625        0.17525738848094        8.91944785748278
H           -6.22818316885718        5.78961764519606        7.50475526211071
H          -10.52590273985449        6.00266942865794        6.06559263913529
H          -12.20723962255288        4.33468628376314        5.32306059959169
H          -11.61468165043870        1.95036511197565        5.21309537331405
H           -9.34993341020760        1.19275203049362        5.81350037375589
N           -4.54274276892473        2.09594924818590        4.64330380879358
H           -4.90494471276998        1.14445361954990        4.84079809081311
H           -4.51793813775432        2.33351466430454        3.64073388002784
H           -5.05859221366633        2.84223520702349        5.15715192214206
N           -1.52808982056225        2.83322887414342        2.78847731318055
N           -1.91445569104387        2.28884494854785        3.69996517258447
101
 energy: -169.539682753833 gnorm: 0.038609754032 xtb: 6.5.1 (b24c23e)
N           -2.34743983618316        3.26046684618308        5.99649497707283
Mo          -2.56340962537984        1.45458200294213        5.23361693224131
N           -3.09993941419703        0.35840585171511        6.77186597379553
C           -2.13703317992473        0.04663473637980        7.80578743543999
C           -1.14909555296774        1.19197577796585        7.95511059227722
N           -0.55473210046699        1.55592157032538        6.66918754602816
C           -0.04924523086484        2.92381955138842        6.70257912905851
C           -1.03145360272827        3.83659551371499        5.92772543183566
C            0.44171779555230        0.59272740466110        6.20361568519084
C            0.11531645832542        0.31137487213696        4.72585550972920
N           -1.29097525127574        0.02547409445310        4.69199737742898
H           -0.70159547603396        3.90302496997306        4.88461382547099
H           -0.99554027375431        4.84637593954830        6.35275582947667
H            0.93853295635516        2.98579568013377        6.24235235994081
H            0.03869647842886        3.27158309243446        7.73831776839911
H            0.72783564966878       -0.51629596180652        4.34699719837043
H            0.33967293830834        1.20754766434472        4.13135786173732
H            0.34256848004599       -0.34045132351958        6.76380307962671
H            1.46393202036871        0.96644655152246        6.33725718347561
H           -2.62092726733325       -0.10901311723795        8.78285842878819
H           -1.61134773846497       -0.89720658734183        7.56458280089445
H           -1.71748714427187        2.05238329510985        8.31746957204394
H           -0.36523443382885        0.94668793145181        8.68902461882533
C           -3.26131706265019        4.06916876235497        6.76065710567268
C           -3.65724380785804        5.35026146816229        5.98798518526193
O           -4.77661082682016        5.11979257226258        5.14718431609988
C           -4.59581772641487        5.13416848526287        3.81377241966070
O           -3.52715953021511        5.30881349534717        3.27590772413642
C           -5.90205859903473        4.92181653626445        3.13919813501375
N           -6.73373579327652        4.09086200819537        3.75201926043737
C           -7.92935452834120        3.90451826092812        3.19102996771779
N           -8.39053493108802        4.46686663401613        2.10858394986466
C           -7.56378156005828        5.30543158045810        1.44862492222330
C           -8.00065381664808        5.90401183730051        0.25326448961972
C           -7.17081547122448        6.75675823846651       -0.42342401584888
C           -5.88633633848973        7.04259123532405        0.06253706187980
C           -5.42555152709327        6.46659889066877        1.21647312418670
C           -6.25056683023828        5.58076905252176        1.93282422686872
C           -1.62562329454438       -1.35495445311076        4.49234315258843
C           -1.88783835880877       -1.68581407783136        2.99171386230714
O           -2.24040901191216       -0.54017595467989        2.23341169569328
C           -3.37347214245862        0.08270955179887        2.60814609234918
O           -3.99804200244688       -0.29293682548159        3.61204204605662
C           -3.87020203182567        1.11274943810515        1.69524637253383
N           -5.13304297467675        1.48229754196236        1.96871979707606
C           -5.71516357334925        2.36633373280561        1.17252806878122
N           -5.17574075756384        3.00184725062846        0.16593986357593
C           -3.88179683393731        2.71608266826796       -0.10453283918504
C           -3.25698002714977        3.40013956068931       -1.16073568221746
C           -1.95902690622369        3.11268116308524       -1.49454285355836
C           -1.23838763660678        2.15987690451648       -0.76824679226098
C           -1.81548045018006        1.48622996783478        0.28017554942540
C           -3.15330871455550        1.73034868607159        0.63005341955411
C           -4.27150207793142       -0.46799064860523        6.91064088254230
C           -5.29190368829409        0.08815427392900        7.92244148236884
O           -5.73080963468697        1.39124752413665        7.58602527655167
C           -6.81415166183772        1.46480388596355        6.77697861541003
O           -7.29899774203478        0.48760032631967        6.24561152327074
C           -7.31804073311655        2.84984200581397        6.70352131131260
N           -6.47552340064278        3.79453201851545        7.11170769355266
C           -6.92543406769263        5.04426128604181        7.14062530500122
N           -8.11237970860388        5.47001699309594        6.80638782878423
C           -8.99476738030235        4.54256870263229        6.37532367667263
C          -10.28909652531709        4.95051808988084        6.00583716072484
C          -11.20925044723337        4.02237071830360        5.59587620680833
C          -10.87208455731770        2.66346587232130        5.53598679337991
C           -9.61651902378363        2.23358163576165        5.88122780035134
C           -8.64748024197177        3.16050532581154        6.30743359407582
H           -2.79930513124680        4.39153213080912        7.70939247621951
H           -4.17744562238087        3.51827805274287        7.00333252138225
H           -2.82432260786396        5.69573394903957        5.36460695243049
H           -3.95270091395266        6.14062663715606        6.68324853362096
H           -8.58042062997527        3.19815405177721        3.68912550488178
H           -8.98933161322519        5.66319010757232       -0.10393014205924
H           -7.50166157236633        7.21676211533011       -1.34342965895554
H           -5.25511253165444        7.72529745843616       -0.48746452166350
H           -4.43096609735492        6.66930339284495        1.58075694651714
H           -2.53145553429525       -1.59300255758409        5.06055647240171
H           -0.81606312603240       -2.01840909511381        4.83720036562254
H           -2.69425511873031       -2.42430482269377        2.91345185015390
H           -0.98926287221464       -2.06730015203162        2.50172064522804
H           -6.75585969033667        2.57082756956211        1.38815613464093
H           -3.83531510009680        4.14244631846865       -1.68794778882449
H           -1.48535423719474        3.62245945934595       -2.32154048554457
H           -0.21162897769740        1.95429667998426       -1.03416521033779
H           -1.24756753257965        0.76528755665768        0.84250013709836
H           -4.76726630675278       -0.56636262073605        5.94063449649607
H           -4.00592981719369       -1.48043930842320        7.25965136395893
H           -6.15376875556518       -0.58782706178451        7.95868332457002
H           -4.84924925395044        0.18140571248471        8.91693131520360
H           -6.22671507602324        5.78977760847550        7.50005564361798
H          -10.52460904689711        6.00148968852071        6.06276308621381
H          -12.20542619709855        4.33374658411832        5.31737743557832
H          -11.61328583481428        1.94887469510545        5.20950160352228
H           -9.35214079685401        1.19033382728847        5.82112904807219
N           -4.61917134635850        2.15174601142277        4.64957061038361
H           -4.99358378578265        1.21272224086590        4.82133038830445
H           -4.61660251798822        2.38400154084171        3.65384968494570
H           -5.11948821254188        2.88941857457644        5.17442514358288
N           -1.50248848930500        2.84203406310434        2.77116233344559
N           -1.90580515660382        2.29334620324559        3.66719560582415
101
 energy: -169.543440206477 gnorm: 0.039603735599 xtb: 6.5.1 (b24c23e)
N           -2.34581681615467        3.25130848289765        5.99472040308061
Mo          -2.57493080668935        1.45564792176107        5.21550734005683
N           -3.10644992832072        0.36949690990777        6.75549993040645
C           -2.14514912077121        0.05797711549805        7.79001643283979
C           -1.14931695490135        1.19514960924788        7.94723180210433
N           -0.54659116528929        1.55359087707264        6.66633473746023
C           -0.04017661798311        2.91908710956291        6.69462858347686
C           -1.03181605091520        3.83227029090943        5.93049257766090
C            0.44028962318833        0.58501689791519        6.19814906524705
C            0.11211233637191        0.31253050666749        4.71780138001934
N           -1.29379183159168        0.03730598994692        4.67600949308552
H           -0.70151455300253        3.91223724995424        4.88860657708979
H           -1.00051657821179        4.83706298682839        6.36677747400119
H            0.94271315225540        2.98103068357933        6.22347101562176
H            0.06177733187477        3.26550066275326        7.72999834476667
H            0.71837896081169       -0.51823041029751        4.33649885418422
H            0.34610755262532        1.21050627646245        4.13039468505017
H            0.33414433973119       -0.34866834849417        6.75633035494769
H            1.46608050707691        0.94949054510903        6.32895329607492
H           -2.63275620643054       -0.09703989777801        8.76410949321409
H           -1.62242004921224       -0.88600426880945        7.54501077895819
H           -1.70844815617388        2.06124135488470        8.31084202773845
H           -0.37246777905774        0.93716171987088        8.68503982028026
C           -3.25596627718128        4.05494341862367        6.77107214851399
C           -3.66570645688464        5.33205798902879        6.00001431908283
O           -4.77584177135110        5.09168503459031        5.15266810775981
C           -4.59374475232545        5.13595136663882        3.81887833655113
O           -3.52721381990364        5.34147189873346        3.28743423516222
C           -5.89671533095293        4.91861898630293        3.14079398253082
N           -6.73184530421578        4.08993783029836        3.75361299614470
C           -7.92922613470474        3.90951689190156        3.19703958701586
N           -8.39080516839964        4.47430730133232        2.11597584963003
C           -7.56115082646057        5.30815959556015        1.45414082338037
C           -7.99953008907018        5.91017208683435        0.26113776113516
C           -7.16665665116484        6.75572962223965       -0.42066445815209
C           -5.87829950306329        7.03335945341143        0.05979172539089
C           -5.41770554654725        6.45787443830955        1.21405484778372
C           -6.24502603526575        5.57736152212392        1.93420985650653
C           -1.63199608487417       -1.34617595818539        4.49635896257132
C           -1.87432467018886       -1.69335808322016        2.99784737446815
O           -2.23918337774866       -0.56035030052143        2.22379819007248
C           -3.34820763984303        0.09363897092087        2.61856271552765
O           -3.95633090063420       -0.24922445706131        3.64589714266498
C           -3.85448182326673        1.10847239543528        1.69124891348427
N           -5.12036732926064        1.46741965491991        1.96012922941373
C           -5.71051911564349        2.33742159189048        1.15276990031261
N           -5.17264747955582        2.97391573041595        0.14687784580592
C           -3.87557447389515        2.69830870612999       -0.12004032109354
C           -3.25198976516137        3.39312826869738       -1.16982845863453
C           -1.94881700780909        3.12105187058715       -1.49691918633457
C           -1.22669177820220        2.16471271550563       -0.77676256047031
C           -1.80409762472248        1.47810939424144        0.26349028187409
C           -3.14223254702857        1.71676273124680        0.61578267428600
C           -4.27225538651064       -0.46198943231597        6.90218356641017
C           -5.28418809505770        0.09206239731653        7.92270915970511
O           -5.72541364440679        1.39352253090501        7.58720138985594
C           -6.82663791695387        1.46175362183888        6.80401037490971
O           -7.32806111304255        0.47932294991090        6.29809517022598
C           -7.32638890197365        2.84717743183058        6.72119274174934
N           -6.48198903470088        3.79233622161686        7.12466822149171
C           -6.92841565732836        5.04332269075490        7.14391612374275
N           -8.11477965001556        5.46913898086033        6.80702967559100
C           -8.99812567290594        4.54126797787648        6.37932957918621
C          -10.29082575713297        4.94977153981886        6.00471382929541
C          -11.21021555255606        4.02190267820953        5.59257278540649
C          -10.87422992498100        2.66257392687117        5.53582199435426
C           -9.62115787355414        2.23168173629200        5.88840635278445
C           -8.65332334969424        3.15835589743355        6.31778642228833
H           -2.78053915091549        4.38360639958907        7.71064598748658
H           -4.16321894601052        3.49767262506663        7.02896902525864
H           -2.83175791314352        5.68654704817157        5.38265203183146
H           -3.97239743197711        6.11856846543047        6.69435662875887
H           -8.58346464529454        3.20846231425787        3.69854836831155
H           -8.99263385509313        5.67735357134415       -0.08934153618060
H           -7.49850682593677        7.21604945269413       -1.34005383078918
H           -5.24389190060505        7.71009480442052       -0.49392588464609
H           -4.42148867774806        6.65664842015526        1.57586659857057
H           -2.54544357259693       -1.57238553525449        5.05614162049177
H           -0.82906649270929       -2.00626736516215        4.86144170754215
H           -2.66355881168170       -2.45065161510720        2.91583795341607
H           -0.96309439625516       -2.06076460744185        2.52013378501068
H           -6.75492316186395        2.53180824403894        1.36262560819286
H           -3.83348632786232        4.13401593552107       -1.69536764439859
H           -1.47286975613977        3.64536555525382       -2.31373795446006
H           -0.19748053033917        1.96938148601495       -1.04111892682534
H           -1.23465471528586        0.75189331376953        0.81834105924575
H           -4.77437459673984       -0.56372093647833        5.93674489987087
H           -3.99576567714471       -1.47072480680225        7.25239393907605
H           -6.14526387100033       -0.58391970047021        7.96628292144814
H           -4.83230356123553        0.18621783905612        8.91311762653142
H           -6.22789929630070        5.78987108498060        7.49744429483449
H          -10.52481896381552        6.00121744257306        6.05838164261619
H          -12.20483029957874        4.33379569963501        5.30922297339353
H          -11.61397991033189        1.94804955409635        5.20585602260908
H           -9.35777869413986        1.18810139129602        5.83204649264397
N           -4.67806214962979        2.19559586286731        4.66523964973678
H           -5.06670698519755        1.27222422862013        4.81170612782722
H           -4.70152711377902        2.42331285959291        3.67617703031417
H           -5.16336045678090        2.92187194110691        5.19694287031517
N           -1.47968874365721        2.84383615100929        2.76039794113118
N           -1.89643775230831        2.29164598456045        3.64418000408923
101
 energy: -169.546293765003 gnorm: 0.044444734203 xtb: 6.5.1 (b24c23e)
N           -2.34604380655207        3.23697668415311        5.98965074993365
Mo          -2.57663204771522        1.44979106014914        5.20129340979963
N           -3.11305778167580        0.37762166455054        6.73755096665440
C           -2.15426147967245        0.06599396073385        7.77328401651523
C           -1.15037186370573        1.19673117020799        7.93594130969759
N           -0.53877302216755        1.54961233315734        6.65880084678839
C           -0.03278438787315        2.91477900020404        6.67875502762764
C           -1.03536166027673        3.82569368728253        5.92438335492865
C            0.44258001807547        0.57789668677716        6.18932553560430
C            0.11393430965409        0.31559570391088        4.70614982747998
N           -1.29120043266574        0.04663686890471        4.66344815463669
H           -0.70808198220942        3.91654355881960        4.88249950521173
H           -1.00859704195698        4.82732508663907        6.36751866510594
H            0.94394418303928        2.97521940084280        6.19471839941267
H            0.08296078798594        3.26269589045304        7.71232755916402
H            0.71639200255678       -0.51470476197035        4.31842735311737
H            0.35083810778645        1.21698588664056        4.12615088454349
H            0.32769483885049       -0.35765646223886        6.74271345355065
H            1.47048301883405        0.93437820648103        6.32173603848642
H           -2.64408720887322       -0.08709059261893        8.74563728781983
H           -1.63462322222096       -0.87847930865765        7.52532828776899
H           -1.70196242984080        2.06850488955327        8.29725682433111
H           -0.38185176661955        0.92780906793526        8.67882861548416
C           -3.25340754900884        4.03741075775971        6.77544848073899
C           -3.67407647180300        5.31603702740958        6.01329122368466
O           -4.77635640271597        5.07433569261880        5.15910019862336
C           -4.59368889940724        5.14388011291771        3.82689627982687
O           -3.53039232176086        5.37891745961303        3.30184718943375
C           -5.89330451250803        4.91910716710943        3.14333171092846
N           -6.73198898166739        4.09405241695214        3.75624094233773
C           -7.92886251288476        3.91418564643671        3.20050367215687
N           -8.38953337431047        4.47973160057026        2.11944872953400
C           -7.55739481259705        5.30991630215013        1.45689581883311
C           -7.99722918248444        5.91622779185778        0.26642647313354
C           -7.16147297683936        6.75507161043388       -0.41960570540872
C           -5.86863631394146        7.02305245315673        0.05481553963094
C           -5.40832980811989        6.44758979105710        1.20905110439048
C           -6.23889942236661        5.57373655203646        1.93365163644252
C           -1.63278983088416       -1.33883087796767        4.50022179447884
C           -1.86147991019247       -1.69636691722563        3.00481119635170
O           -2.23969994141423       -0.57529542414540        2.21927065552449
C           -3.32235577725904        0.11505940133539        2.63501607259282
O           -3.90864149446609       -0.19177240535509        3.68916543400455
C           -3.83666610598473        1.11165897999775        1.69695631031164
N           -5.10438735801112        1.46624441932082        1.96454413160588
C           -5.70361417809213        2.31505160436760        1.14042710571052
N           -5.16967039372657        2.94633961839513        0.12954806089834
C           -3.86888620099095        2.68189751263274       -0.13179662012244
C           -3.24680564987502        3.38421376285061       -1.17707852719299
C           -1.93876212251601        3.12639911123780       -1.49681091179166
C           -1.21563666574636        2.16719800226546       -0.78188478594037
C           -1.79344401640943        1.47032570879106        0.25172535877479
C           -3.13068577014470        1.70648470766177        0.60728795559553
C           -4.27858250544054       -0.45337306370076        6.89002447550246
C           -5.27829937695871        0.09561504517241        7.92472326052042
O           -5.72665845818316        1.39491991129695        7.59425797747736
C           -6.84320197501541        1.45883525632891        6.83396660011493
O           -7.35852094856343        0.47169522779859        6.35221427584700
C           -7.33853850947568        2.84469909221077        6.74210516191017
N           -6.49263081187249        3.79016058036278        7.14172070223348
C           -6.93507332899043        5.04253306027393        7.14963229961225
N           -8.11992432800038        5.46905048539575        6.80762673671945
C           -9.00419561686052        4.54087959991779        6.38311835178567
C          -10.29478902845168        4.95015139977565        6.00186963874446
C          -11.21337081223988        4.02256555294122        5.58748696872251
C          -10.87913300085145        2.66261441921574        5.53551481347276
C           -9.62908104280013        2.23052338947807        5.89711446128027
C           -8.66239998555143        3.15690909776016        6.32952265020261
H           -2.76737042862010        4.36665898709612        7.70858498160235
H           -4.15370382028779        3.47552554141561        7.04340906320767
H           -2.83974166778535        5.68496836547819        5.40425888283332
H           -3.99107695553470        6.09250814412602        6.71411875294656
H           -8.58490293594413        3.21660720052568        3.70442966793856
H           -8.99461466940262        5.69171088670477       -0.07741030507202
H           -7.49458406985054        7.21766852298729       -1.33733469161262
H           -5.23085700745684        7.69343547933259       -0.50270471871359
H           -4.41029445847959        6.64162467891077        1.56824984106694
H           -2.55188056985601       -1.55298867539127        5.05389842961465
H           -0.83607361343442       -1.99611736928412        4.88106732971727
H           -2.63353266977765       -2.47126751295132        2.92070690611147
H           -0.93977884139897       -2.04828990855835        2.53571588261399
H           -6.75210676992192        2.49889491582143        1.34181423613821
H           -3.83221263781246        4.12132244836089       -1.70358424999755
H           -1.46074746104616        3.66351343247146       -2.30393651434820
H           -0.18477752427826        1.97904507602444       -1.04474457706920
H           -1.22226332904926        0.73904792802154        0.79886038202166
H           -4.79095682591780       -0.54823660138162        5.92966578221692
H           -3.99641257968727       -1.46327251124045        7.23066670838182
H           -6.13699269693039       -0.58265351662895        7.97949193026873
H           -4.81323033608300        0.19013138288266        8.90924690669198
H           -6.23306571884882        5.78995350049877        7.49808033902799
H          -10.52709452981066        6.00214585146607        6.05148202184252
H          -12.20603676098795        4.33512408534469        5.29814753311388
H          -11.61753169107116        1.94818889684726        5.20232619301654
H           -9.36753452918358        1.18629995039259        5.84617730564235
N           -4.71789581528536        2.22462514861089        4.68711206137469
H           -5.12334164184740        1.31563796802865        4.81050131530163
H           -4.77073937282591        2.45017811803125        3.70239784572336
H           -5.19149835574223        2.93911089835493        5.22391548451203
N           -1.46312473927483        2.84078194001420        2.75398362550900
N           -1.88840023194928        2.28524361531550        3.62961838548192
101
 energy: -169.548823617760 gnorm: 0.046351045491 xtb: 6.5.1 (b24c23e)
N           -2.34872787355846        3.21872146944383        5.98144877583476
Mo          -2.57028217691046        1.43741835108329        5.18681394690899
N           -3.11778517931649        0.38182298905163        6.71893830250478
C           -2.16198745282319        0.06997122707393        7.75669977178837
C           -1.15142816225333        1.19662511146562        7.92130040950777
N           -0.53241859274834        1.54401594766795        6.64607925575830
C           -0.02796547456251        2.91043582787617        6.65572102123800
C           -1.04197169588856        3.81719846160655        5.91053507520725
C            0.44845067259953        0.57174301979342        6.17853076262632
C            0.12219586544283        0.31900312581163        4.69255880030815
N           -1.28195787237576        0.05140480812272        4.65411543817578
H           -0.72118475623004        3.91650007176616        4.86736862358801
H           -1.01931278909860        4.81729338782633        6.35715889719346
H            0.94163859876258        2.96823274750020        6.15771526900368
H            0.10121269445405        3.26174125751943        7.68645323522939
H            0.72406210493363       -0.50763564187126        4.29627920292056
H            0.35567447203663        1.22516450142047        4.11947137425378
H            0.32418238731174       -0.36657812650980        6.72516505282470
H            1.47680858286289        0.92250833603839        6.31747742318140
H           -2.65254709677694       -0.08000042506426        8.72870196183209
H           -1.64523750956768       -0.87559085196838        7.50803045324492
H           -1.69802434552002        2.07312346860988        8.27779484339954
H           -0.39034513724347        0.92083004616180        8.66887622400865
C           -3.25359844935429        4.01715759954167        6.77458561599835
C           -3.68232657237350        5.30248995318533        6.02793435823300
O           -4.77919282395945        5.06681362404667        5.16689536095642
C           -4.59584944217884        5.15730282542961        3.83803774530521
O           -3.53670362583714        5.42014686872764        3.31904988615126
C           -5.89175154384257        4.92342520940788        3.14672616354773
N           -6.73338557321936        4.10253158815915        3.75966621320447
C           -7.92803040502970        3.91844818179119        3.20125007986706
N           -8.38682286254703        4.48340622226729        2.11912142964980
C           -7.55274737740355        5.31116201010985        1.45694085835704
C           -7.99368362751324        5.92185860355938        0.26869251559964
C           -7.15518380138592        6.75452738857910       -0.42068995678290
C           -5.85760403505394        7.01192583922189        0.04752292332841
C           -5.39775959384887        6.43627300223053        1.20156598135157
C           -6.23248241999995        5.57055402164211        1.93148740171264
C           -1.62630976029733       -1.33497409357505        4.50308844566268
C           -1.85020438554192       -1.69511587858270        3.01106085369773
O           -2.24276570323745       -0.58288995560194        2.22189349081065
C           -3.29713715778684        0.14672625736999        2.65773215183625
O           -3.85891363231035       -0.12239085189250        3.73903272373309
C           -3.81820528036369        1.12223017799854        1.71146759948048
N           -5.08621921920490        1.47970602090819        1.98133939976250
C           -5.69436580501400        2.30223056098567        1.13703266593298
N           -5.16666492065134        2.92145529787115        0.11515078000283
C           -3.86217243244838        2.66759598816402       -0.13951254396750
C           -3.24130563674349        3.37352769939702       -1.18249135734732
C           -1.92922293848540        3.12728740658713       -1.49466304971218
C           -1.20560917015993        2.16659428454433       -0.78293918077930
C           -1.78401298117701        1.46360058145001        0.24656133460563
C           -3.11973725328417        1.70013701702959        0.60511546031882
C           -4.28860565045402       -0.44221691693518        6.87569835143452
C           -5.27323081735702        0.09954130129420        7.92870656593890
O           -5.73371709250991        1.39628368834872        7.60697155434255
C           -6.86289488472154        1.45616709572097        6.86642897314186
O           -7.38969008020212        0.46475391051459        6.40728398693275
C           -7.35431635420730        2.84255346599512        6.76546971556804
N           -6.50746741538951        3.78828691543591        7.16209420301293
C           -6.94573108641204        5.04200820405284        7.15778432375680
N           -8.12813461700780        5.46971994666923        6.80826819703524
C           -9.01309268591593        4.54137597010483        6.38627511800459
C          -10.30101096181111        4.95169977934172        5.99674037936081
C          -11.21884708467206        4.02443507964160        5.58026004909928
C          -10.88695183540367        2.66363461921712        5.53496401773847
C           -9.64044112090274        2.23018155627469        5.90706112429654
C           -8.67465756973699        3.15616937711297        6.34217399822621
H           -2.75968313917671        4.34167630529149        7.70455687677338
H           -4.14921449255496        3.45204973165552        7.04744628671839
H           -2.84879302714019        5.69002546165559        5.42870435874531
H           -4.00810748792345        6.06368350585870        6.74194650041033
H           -8.58444984156645        3.22206009838852        3.70623067071152
H           -8.99465094682999        5.70506402134436       -0.06943121785937
H           -7.48937385042606        7.22075227241281       -1.33620310364111
H           -5.21629942394101        7.67541621912502       -0.51412405870793
H           -4.39759682634370        6.62444264025920        1.55776199574104
H           -2.54785342718109       -1.53909948030767        5.05466129985841
H           -0.83388557622715       -1.99024523786984        4.89260403705573
H           -2.60630970068581       -2.48521775629363        2.92599995904483
H           -0.92127416409465       -2.03073616720683        2.54487166870607
H           -6.74627279932586        2.47723844197250        1.32965810509482
H           -3.83044986955018        4.10547676494999       -1.71223018465580
H           -1.44946679116524        3.67402971517188       -2.29371477189921
H           -0.17377110273249        1.98223913290675       -1.04411744736878
H           -1.21135194450452        0.72869847921036        0.78769114061856
H           -4.81373477942363       -0.52033923305202        5.92027844611416
H           -4.00745216756183       -1.45839160823602        7.19809521073948
H           -6.12764588507987       -0.58349638766049        7.99783354573837
H           -4.79216202503631        0.19448259134496        8.90573601805328
H           -6.24274963600461        5.79008985555252        7.50254863416724
H          -10.53139175501065        6.00434018382136        6.04125305812691
H          -12.20915950011789        4.33782457726679        5.28382362003450
H          -11.62423655811725        1.94938057676115        5.19903833506986
H           -9.38159405533491        1.18500686025702        5.86325063574860
N           -4.74043875376026        2.23817645360756        4.71144528926297
H           -5.16617579738295        1.33985802536454        4.81451889790022
H           -4.82670223720211        2.46496238340952        3.72825704269569
H           -5.20757826576572        2.94207169694474        5.25386121724755
N           -1.45535539580151        2.83566993556975        2.74895137764375
N           -1.88384716361317        2.27614857676448        3.62031023716749
101
 energy: -169.550882833363 gnorm: 0.040175978699 xtb: 6.5.1 (b24c23e)
N           -2.35338689243052        3.20156107807075        5.97103366477884
Mo          -2.55964212794737        1.42291054874108        5.16956374784793
N           -3.11891613358092        0.38177200718788        6.70254952872035
C           -2.16561162769283        0.06973991861059        7.74255563632079
C           -1.15162711585990        1.19536918354684        7.90520181897171
N           -0.52894898988894        1.53834731376491        6.62965419526445
C           -0.02642846207984        2.90675336236939        6.62933167430133
C           -1.04993109557612        3.80894749130251        5.89207842377632
C            0.45679722284754        0.56777881661838        6.16860645610496
C            0.13641821756557        0.32074963310252        4.68062883282370
N           -1.26681524005407        0.04984839960886        4.64844157043507
H           -0.73792287187960        3.91339910790777        4.84658787910840
H           -1.03030589403890        4.80897984744668        6.33933599483360
H            0.93636213631758        2.96134218502174        6.11869386268481
H            0.11424614475298        3.26190675601399        7.65696919241661
H            0.74112695856549       -0.50043774877979        4.27707573973781
H            0.36190505337798        1.23163699550226        4.11194083945555
H            0.32488421404171       -0.37316173689401        6.70867683243141
H            1.48394011011193        0.91653810806295        6.31794182646058
H           -2.65559427963335       -0.07694986781633        8.71547031871853
H           -1.65096446572695       -0.87748743574595        7.49611433356976
H           -1.69688252829326        2.07430420795724        8.25627611137220
H           -0.39434049149087        0.91880750577908        8.65530660208258
C           -3.25601235010877        3.99729761728910        6.77007573154889
C           -3.69021047060095        5.29241937779948        6.04271147885647
O           -4.78519123474937        5.06623776442580        5.17588222740700
C           -4.59979710501165        5.17353768317973        3.85094834015845
O           -3.54472204896272        5.46030242904525        3.33694700983045
C           -5.89140899001999        4.93010707581147        3.15028901311355
N           -6.73443483173969        4.11212946157383        3.76296840318435
C           -7.92621844269083        3.92124280408132        3.19946819482073
N           -8.38297855886729        4.48530965403130        2.11607018861318
C           -7.54766946647018        5.31208223951992        1.45482766839383
C           -7.98898971609327        5.92598861229564        0.26787354777822
C           -7.14804050596603        6.75367089049707       -0.42384351255018
C           -5.84639422646009        7.00136845774663        0.03908943107938
C           -5.38728472632375        6.42564800065400        1.19312938569909
C           -6.22641450823282        5.56848966023005        1.92860271118941
C           -1.61292151362492       -1.33631070834146        4.50373459337425
C           -1.84242312723829       -1.69000329768190        3.01375802637623
O           -2.24782943455928       -0.57931377110882        2.23283955046557
C           -3.27723212288336        0.18229206089743        2.68437753914361
O           -3.81851076389856       -0.05691498454999        3.78550958709541
C           -3.80337036180490        1.13841059185507        1.73227972479430
N           -5.07007314297609        1.50545787725223        2.00653786437775
C           -5.68444711828680        2.30282056655345        1.14392068104441
N           -5.16370026089871        2.90481187772881        0.10738902746779
C           -3.85666168705551        2.65782031539049       -0.14143325805791
C           -3.23613006457799        3.36216312052084       -1.18524229508496
C           -1.92161917381850        3.12207340896140       -1.49101117857988
C           -1.19819220692939        2.16216529536993       -0.77869265621436
C           -1.77738773335484        1.45943076498484        0.25084125805225
C           -3.11180445929477        1.69898141202601        0.61080103222737
C           -4.29910242489250       -0.42983182855049        6.86235585104681
C           -5.26859954696119        0.10410211938852        7.93394054794464
O           -5.74441108812259        1.39822618904448        7.62295931155017
C           -6.88246649406392        1.45403027799510        6.89702477260261
O           -7.41734962669466        0.45946222690081        6.45543473758759
C           -7.37159300634535        2.84114017429036        6.78774998243373
N           -6.52463276138383        3.78707710163269        7.18253405136632
C           -6.95919465942407        5.04191374123624        7.16741804745461
N           -8.13851404501011        5.47095825581289        6.80910237243450
C           -9.02364213981950        4.54260961769532        6.38821933437674
C          -10.30849210435970        4.95426106745617        5.98943252819494
C          -11.22583560860270        4.02738839080942        5.57143281932786
C          -10.89673060182212        2.66553870343768        5.53428023988542
C           -9.65394201957951        2.23068380660819        5.91702238302037
C           -8.68848449579005        3.15614636730622        6.35404608270688
H           -2.75760588458250        4.31283087900082        7.70071990755961
H           -4.14964798578993        3.42983009439019        7.04250285412841
H           -2.85913224291646        5.69903162209552        5.45275131965030
H           -4.02240505029547        6.03619615868815        6.77301749712268
H           -8.58194395697506        3.22378405968096        3.70391017650289
H           -8.99217896785606        5.71492189352065       -0.06671785590034
H           -7.48262681286360        7.22370152845678       -1.33733332169326
H           -5.20184551753870        7.65814771474693       -0.52665736792438
H           -4.38491484436695        6.60743385157589        1.54620005468063
H           -2.53319242128730       -1.53521704829547        5.05848154499875
H           -0.82118881719076       -1.99141142758079        4.89216903563631
H           -2.58743224400729       -2.48972547449533        2.92757057011305
H           -0.91095853055155       -2.01141195365511        2.54286519538345
H           -6.73784449398234        2.47378938382208        1.33094847151522
H           -3.82750180795561        4.08891953385206       -1.71988653158900
H           -1.44051783463052        3.67285785286637       -2.28577768863452
H           -0.16597769428656        1.97773878011972       -1.03803596670020
H           -1.20414506712406        0.72386565477245        0.79032669213452
H           -4.83644716802045       -0.48562257106407        5.91115839502099
H           -4.02625703552398       -1.45581318497724        7.16294927291365
H           -6.11717378990488       -0.58542410866421        8.01783503999195
H           -4.77182096363468        0.20030400991793        8.90292627719192
H           -6.25599557659016        5.79030900972761        7.51083194245591
H          -10.53676187984305        6.00761750237753        6.02806603077858
H          -12.21359633120768        4.34172810140593        5.26750920608607
H          -11.63344171969148        1.95157833904975        5.19660229555002
H           -9.39832678726580        1.18439513017063        5.88113361210006
N           -4.74524543093291        2.23453855507614        4.72991525457781
H           -5.19198309925666        1.34060128315325        4.81912883996968
H           -4.86450118545127        2.46594796126954        3.74558372003178
H           -5.21380502818101        2.93173942495670        5.27893019214271
N           -1.45977169935896        2.83328504287301        2.74255774708516
N           -1.88584980598196        2.26907944469184        3.61376383736615
101
 energy: -169.552239436658 gnorm: 0.028159591446 xtb: 6.5.1 (b24c23e)
N           -2.35787626692722        3.19278803949754        5.96094345681428
Mo          -2.55204861115806        1.41471041600180        5.15113500984069
N           -3.11655016219278        0.37961736687800        6.69181637706257
C           -2.16368068120871        0.06758857923792        7.73266857224868
C           -1.15032200490744        1.19480127477879        7.89148510174104
N           -0.52824144167724        1.53576146203849        6.61428735308589
C           -0.02721261310303        2.90551249602129        6.60735545610917
C           -1.05601795613901        3.80483079514461        5.87575415916178
C            0.46472536521258        0.56743002099540        6.16246930160251
C            0.15123028956002        0.31992128108860        4.67406641686126
N           -1.25147693300938        0.04361619148638        4.64561172116365
H           -0.75176307705531        3.91086826682835        4.82790936890425
H           -1.03792908293820        4.80551700209811        6.32220454597617
H            0.93089324180064        2.95760231856903        6.08824113506545
H            0.12118793480361        3.26301843096630        7.63289799379649
H            0.76048773317473       -0.49708438765258        4.26850845783594
H            0.36905195202838        1.23311037537895        4.10547563335271
H            0.32971054283947       -0.37453794251103        6.69947402222266
H            1.48978568044340        0.91807371360119        6.32167003476603
H           -2.65232554924089       -0.07747145279425        8.70701643550737
H           -1.64974245351568       -0.88120212975781        7.48996466499290
H           -1.69764175635384        2.07325119256814        8.23941996159263
H           -0.39190591741317        0.92251747727641        8.64121566998270
C           -3.25917765845627        3.98275435282730        6.76557196733683
C           -3.69714947666468        5.28635963108592        6.05550358400933
O           -4.79293567944503        5.06750369099058        5.18497448887434
C           -4.60407744141299        5.18703683947731        3.86268825319403
O           -3.55130857847447        5.48790251246607        3.35250396249065
C           -5.89130493100814        4.93659783556035        3.15357359420325
N           -6.73410629064783        4.11893096680870        3.76545781106732
C           -7.92369433133450        3.92271794007274        3.19700979156133
N           -8.37902623029833        4.48659649872749        2.11311731655115
C           -7.54294681487412        5.31322481488463        1.45246999663223
C           -7.98355759769811        5.92781764861145        0.26536211867671
C           -7.14055525119034        6.75219599653003       -0.42768174908840
C           -5.83656486380723        6.99339677777057        0.03226347164934
C           -5.37863080204775        6.41820033648221        1.18695190750119
C           -6.22150204254466        5.56821841602740        1.92690001631814
C           -1.59719929945450       -1.34176974401606        4.50087989131201
C           -1.83940265080648       -1.68400933389200        3.01061772851869
O           -2.25222379420567       -0.56650828194735        2.24637615795814
C           -3.26813527260359        0.20638564942688        2.70716102368179
O           -3.80117361528642       -0.02391803723365        3.81389826839035
C           -3.79702312865921        1.15367406866996        1.75238795636902
N           -5.06152969829479        1.53205646048738        2.02960933076116
C           -5.67723779613847        2.31533931733862        1.15765480550667
N           -5.16085611901368        2.90142414274831        0.10935152005903
C           -3.85345430390176        2.65471168737834       -0.13674360154371
C           -3.23220346958037        3.35243697695822       -1.18460931854790
C           -1.91726847457260        3.11150357762717       -1.48686344343719
C           -1.19453991901473        2.15502552850117       -0.76938491267363
C           -1.77446141244440        1.45909542936368        0.26451925516662
C           -3.10873335247536        1.70261590211583        0.62336794470589
C           -4.30545780070329       -0.41924312322142        6.85416949733410
C           -5.26435900240154        0.10910173454134        7.93861302499389
O           -5.75381176083110        1.40107214182406        7.63650136878124
C           -6.89689517084190        1.45282969399755        6.91878026375009
O           -7.43606997758808        0.45656940641673        6.48611075278765
C           -7.38633510385927        2.84061286359383        6.80401357940297
N           -6.53998351525385        3.78675862222509        7.19824668076974
C           -6.97225103274944        5.04227697071890        7.17660963550810
N           -8.14870915709971        5.47221207941776        6.81046757250436
C           -9.03335638213491        4.54394225959868        6.38885648094908
C          -10.31520184957112        4.95704240387692        5.98138907925581
C          -11.23248912706162        4.03065579766270        5.56263966987649
C          -10.90623707961862        2.66775017510520        5.53365599902781
C           -9.66665317831162        2.23161581293357        5.92513493757485
C           -8.70079065707850        3.15645309614123        6.36295791548818
H           -2.76007352198117        4.28833281397624        7.69978754282527
H           -4.15274217461869        3.41270166976194        7.03356946728132
H           -2.86944926871375        5.70672265488030        5.47164152031622
H           -4.03309326232347        6.01630651932851        6.79831472591681
H           -8.57835113532968        3.22261198302001        3.69939030988086
H           -8.98737913717483        5.71946903765958       -0.06865718956420
H           -7.47450559696334        7.22438158778946       -1.34034985547412
H           -5.18949468191479        7.64485072084061       -0.53676093618193
H           -4.37452782057391        6.59465744787339        1.53757636754190
H           -2.51315595538030       -1.54231503198461        5.06295322085701
H           -0.80203241804228       -1.99863402256684        4.87949380898771
H           -2.58187634324625       -2.48521684479988        2.92246317628368
H           -0.91037579918373       -1.99777514301385        2.52918882528937
H           -6.72971654263965        2.48908845190090        1.34504275979219
H           -3.82347035882218        4.07538847789004       -1.72453654879040
H           -1.43537955786431        3.65919441240060       -2.28296638913706
H           -0.16244680362202        1.96741801818652       -1.02715135356961
H           -1.20176854084826        0.72638060774275        0.80800510216057
H           -4.85044262094837       -0.45729229335130        5.90615408077627
H           -4.04416324482769       -1.45366229321693        7.13881368005395
H           -6.10719862055346       -0.58634467314487        8.03325106806215
H           -4.75660961384144        0.20777070604272        8.90118200804021
H           -6.26966192192507        5.79061748672864        7.52133324237335
H          -10.54129954122743        6.01112014362591        6.01416882099186
H          -12.21788083361064        4.34598044111221        5.25198262439019
H          -11.64309985830651        1.95422328180444        5.19544981434235
H           -9.41403666293049        1.18434996083103        5.89618207527630
N           -4.73792213890629        2.21840641798338        4.73372308418495
H           -5.19933127778866        1.32261862645766        4.81952918242766
H           -4.88021549799906        2.45493655080226        3.74715589202580
H           -5.21503684854332        2.91448118063554        5.28820452262678
N           -1.47464569940008        2.83808373281643        2.73351344825485
N           -1.89511065151970        2.26936423557352        3.60730916686397
101
 energy: -169.553176502991 gnorm: 0.017659274496 xtb: 6.5.1 (b24c23e)
N           -2.36099755600484        3.19106094647106        5.95172430723106
Mo          -2.55127291725067        1.41425543012739        5.13111055294973
N           -3.11312661521062        0.37873117185247        6.68402113902005
C           -2.15835745726473        0.06735593155159        7.72373664270870
C           -1.14784877945179        1.19695270684970        7.87990433339514
N           -0.52766321027763        1.53749037012813        6.60158097508814
C           -0.02791835305626        2.90740901060340        6.59092808709441
C           -1.06004047571623        3.80534448488714        5.86393951620677
C            0.47073563827462        0.57025493832584        6.15837089370308
C            0.16223105933395        0.31782012645666        4.67074961934561
N           -1.24012778639628        0.03621441376805        4.64193864393260
H           -0.76080485456789        3.91217810298369        4.81452490605203
H           -1.04331200874487        4.80623152622228        6.31049113789452
H            0.92699700713434        2.95852971310838        6.06581392149559
H            0.12641623262332        3.26552892136610        7.61544954512300
H            0.77575326792586       -0.49761584180729        4.26820618315442
H            0.37589459908254        1.23065081889690        4.09928703718017
H            0.33637898735928       -0.37091909841275        6.69647776375481
H            1.49392817394645        0.92444544272997        6.32367100121854
H           -2.64530230127721       -0.07849244604889        8.69933994194502
H           -1.64364513346205       -0.88199830831362        7.48370945903613
H           -1.69816912505876        2.07343276333085        8.22767910513590
H           -0.38595727978200        0.92972219101251        8.62795330080467
C           -3.26174435403783        3.97159033973804        6.76380184456599
C           -3.70434064941014        5.28077655619403        6.06780565407468
O           -4.80054441554908        5.06423612968978        5.19432515968147
C           -4.60752729012928        5.19469196641559        3.87335734309356
O           -3.55521996545335        5.50514978175790        3.36706845864953
C           -5.89056897299125        4.94145138541208        3.15743385056973
N           -6.73314549111305        4.12233229964231        3.76776653642890
C           -7.92149869127887        3.92462243144752        3.19595356295663
N           -8.37588947160357        4.48985638000254        2.11263420980698
C           -7.53841433560829        5.31570776087850        1.45193397740581
C           -7.97704528259295        5.92882409433920        0.26344618740967
C           -7.13156850974538        6.74997111836794       -0.43085761040821
C           -5.82656545284789        6.98687463014381        0.02804903555118
C           -5.37062271384543        6.41299605552641        1.18432597202398
C           -6.21697263924466        5.56928118583814        1.92768330915641
C           -1.58247525136520       -1.34882964471323        4.49425779684604
C           -1.83988705436748       -1.68079841368877        3.00289498458998
O           -2.25501685568715       -0.55291444662295        2.25512490748636
C           -3.26539592603539        0.21607251974252        2.72478304087510
O           -3.80035908192455       -0.02287162105835        3.82879516780612
C           -3.79656039196578        1.16459839230691        1.76890375749994
N           -5.05898758761883        1.55113266171663        2.04555525922287
C           -5.67293046215630        2.33173770734135        1.17185336982674
N           -5.15750075162152        2.90665768292875        0.11729742839602
C           -3.85113936925638        2.65558235216161       -0.12822843737342
C           -3.22867794124500        3.34384702486875       -1.18203486428570
C           -1.91446218469201        3.09780069332924       -1.48299244645793
C           -1.19226681947953        2.14714628356448       -0.75689448509785
C           -1.77247894413988        1.46181586039491        0.28381206933746
C           -3.10795642069883        1.70819548801784        0.63934649349206
C           -4.30691517769435       -0.41096373503562        6.85088083949465
C           -5.25972418023216        0.11513210523544        7.94240106364544
O           -5.76008684271936        1.40498411947583        7.64559126144063
C           -6.90637908317966        1.45266616912841        6.93344701807879
O           -7.44633494198251        0.45599190960705        6.50311873241198
C           -7.39868759900590        2.84056529063726        6.81615429177406
N           -6.55359078328175        3.78693194111243        7.21126422394011
C           -6.98465640200484        5.04285990347679        7.18607191281389
N           -8.15850957636157        5.47315922887553        6.81267055102122
C           -9.04199296807013        4.54490418379185        6.38883410116880
C          -10.32074401955176        4.95954112897710        5.97280220938864
C          -11.23821411181087        4.03376341120389        5.55355963321111
C          -10.91494451537012        2.66983383077901        5.53284677767421
C           -9.67823209783085        2.23245231247739        5.93181303015118
C           -8.71150564012281        3.15659452028244        6.36975614079290
H           -2.76369522945701        4.26873367860014        7.70211786477203
H           -4.15489571409716        3.39743586076197        7.02641756136599
H           -2.87990026663372        5.71073259619616        5.48771299417060
H           -4.04412111552022        6.00107537929615        6.81775294352900
H           -8.57575188794345        3.22194134723253        3.69561067719540
H           -8.98068781257172        5.72156034706060       -0.07189339294317
H           -7.46385620207701        7.22209749470043       -1.34418939650681
H           -5.17700564742846        7.63360409079788       -0.54362145777397
H           -4.36530777266962        6.58518464644981        1.53338325143576
H           -2.49198344806952       -1.55647078392961        5.06567009619475
H           -0.78080730436933       -2.00723600819633        4.85874597117707
H           -2.58650217398589       -2.47781279522130        2.91321423061409
H           -0.91642148257521       -1.99322261434962        2.50900215310593
H           -6.72327532322478        2.51273780138564        1.36373330364902
H           -3.81850544510482        4.06386643657678       -1.72726787038527
H           -1.43235819528992        3.63715949994109       -2.28483552543065
H           -0.16045768244749        1.95547382757064       -1.01323457323913
H           -1.20066918925712        0.73450267532981        0.83512633291066
H           -4.85605033193325       -0.44114944000900        5.90589428073840
H           -4.05454206000941       -1.44953483080079        7.12897402884179
H           -6.09759074121470       -0.58494837355867        8.04421476161098
H           -4.74504115991695        0.21765859492152        8.90036125277354
H           -6.28330071253708        5.79102138756118        7.53374981681347
H          -10.54442819663902        6.01435566224246        5.99969002116741
H          -12.22125517491349        4.35012188070348        5.23639263497412
H          -11.65242778339507        1.95680225488916        5.19489879685693
H           -9.42846701774345        1.18432402335259        5.90928478491889
N           -4.73112703435422        2.20040475083375        4.72646254220583
H           -5.20136357845261        1.30123941027857        4.81530995399423
H           -4.88826301578046        2.44007375240525        3.73854492844055
H           -5.21876298152289        2.89828788778992        5.28460535473274
N           -1.49283805896370        2.84921032837345        2.72149184646666
N           -1.90858696514457        2.27586012902296        3.59724220801728
101
 energy: -169.553910738005 gnorm: 0.013851760052 xtb: 6.5.1 (b24c23e)
N           -2.36368016147693        3.19000693333874        5.94266725522389
Mo          -2.55673227151569        1.41693791310005        5.10741690875609
N           -3.11102990812857        0.38049275693885        6.67487218376387
C           -2.15231448243194        0.07103300498236        7.71163310731913
C           -1.14477578628082        1.20254469019537        7.86748543536663
N           -0.52471409097076        1.54262371407675        6.58967279600339
C           -0.02730517897513        2.91206443945326        6.57612783209212
C           -1.06463445613940        3.80811016029462        5.85450005672754
C            0.47575269692080        0.57525916365478        6.15257935722647
C            0.16913672906199        0.31598395587532        4.66628699658864
N           -1.23255615045711        0.02941250589883        4.63486821737360
H           -0.76831330706250        3.91773074195153        4.80438815233454
H           -1.05076617575026        4.80813494319586        6.30326734392814
H            0.92433594461623        2.96426790111233        6.04471329962851
H            0.13361501343389        3.27022691859660        7.59991818309612
H            0.78591812938573       -0.49981631809129        4.26915351523323
H            0.38166356642559        1.22702651987353        4.09105252880177
H            0.34389362640083       -0.36382623418531        6.69482808852611
H            1.49787720474126        0.93282817392885        6.31893669767988
H           -2.63697809065161       -0.07770045121321        8.68824075548830
H           -1.63545826185392       -0.87731299203705        7.47147249408385
H           -1.69688396160677        2.07733503449389        8.21676421073661
H           -0.38041333707722        0.93822261735585        8.61469944176602
C           -3.26389192257766        3.95844894353338        6.76531999301880
C           -3.71336070637425        5.27152215231812        6.08243285436886
O           -4.80724310134285        5.05497727280273        5.20474568888046
C           -4.61045833127323        5.19821574398764        3.88492468609576
O           -3.55757855390786        5.51582334772957        3.38465244764789
C           -5.88926003141131        4.94519737358213        3.16321840544795
N           -6.73350324924577        4.12533894978640        3.77179003611071
C           -7.92122630162740        3.92983524018508        3.19810829845978
N           -8.37421129107068        4.49739833492200        2.11559295097685
C           -7.53353322397479        5.32023219908486        1.45411630467317
C           -7.96865739909115        5.93061837600646        0.26330393673343
C           -7.11927806480953        6.74657975797746       -0.43305418911041
C           -5.81374002212678        6.97918068467895        0.02588364642171
C           -5.36106528767541        6.40742368334765        1.18476740739697
C           -6.21166834947412        5.57063218778492        1.93107499039225
C           -1.56911127475775       -1.35607954508635        4.48486826635168
C           -1.84269024566224       -1.68097156859594        2.99341432746212
O           -2.25613751389039       -0.54222923130202        2.25888472485920
C           -3.26166800089113        0.22027271384990        2.74186446287790
O           -3.80529032908949       -0.03745239730311        3.83884249825494
C           -3.79663613065885        1.17307229099205        1.78384953646484
N           -5.05827533522651        1.56107561476757        2.05497502876892
C           -5.66949995781710        2.34543617557970        1.18208300924150
N           -5.15238073110060        2.91353203683027        0.12579992633322
C           -3.84717667983773        2.65690039091091       -0.11885288487595
C           -3.22381768198839        3.33430367839928       -1.17955802069194
C           -1.91055752130592        3.08226319143406       -1.47982236429773
C           -1.18797263652618        2.14007204499081       -0.74251435585491
C           -1.76762705644300        1.46724863845232        0.30615522751994
C           -3.10532432381798        1.71437090774931        0.65690047386437
C           -4.30567105728105       -0.40417608362988        6.85012756368743
C           -5.25384400582363        0.12376336072355        7.94594432266038
O           -5.76279267195667        1.41100158853244        7.64982403331391
C           -6.91356779657984        1.45354987422771        6.94561706868519
O           -7.45634255039079        0.45519980639638        6.51957694224843
C           -7.41045146944393        2.84100347755018        6.82774092440895
N           -6.56713574577735        3.78783579570337        7.22454732797861
C           -6.99769993023409        5.04394436513085        7.19685761158060
N           -8.16900213077725        5.47403660989853        6.81568223520491
C           -9.05063555170083        4.54545589269078        6.38892035408117
C          -10.32582484912365        4.96150667450476        5.96304565650424
C          -11.24325193078265        4.03625263354740        5.54299484020055
C          -10.92323892633956        2.67127917987754        5.53189323993444
C           -9.68962083591523        2.23273944389598        5.93914860328054
C           -8.72208266235899        3.15641558384630        6.37684515042021
H           -2.76603583465675        4.24887220547050        7.70646302915392
H           -4.15471870735320        3.37827646846118        7.02387232428146
H           -2.89146102257293        5.71109864159088        5.50640365226023
H           -4.05912685700120        5.98330715313092        6.83709301445596
H           -8.57632679873752        3.22577181415355        3.69508074613990
H           -8.97224146724225        5.72500332725799       -0.07371156217442
H           -7.44889017865275        7.21683641375040       -1.34833407433547
H           -5.16079327650779        7.62042643962009       -0.54823205585913
H           -4.35497055653975        6.57571065187363        1.53324413615409
H           -2.47061316777921       -1.57380597823261        5.06644344664520
H           -0.75895616872143       -2.01379506422825        4.83401869242096
H           -2.59738062571283       -2.47047309737366        2.90402377410704
H           -0.92660235038360       -1.99650988304823        2.48720806609120
H           -6.71813455785935        2.53345227344140        1.37807850493823
H           -3.81237482884876        4.05066149131235       -1.73079222161127
H           -1.42888535719663        3.61031262677559       -2.28990464079493
H           -0.15627401608839        1.94518498681170       -0.99709269181179
H           -1.19603200197797        0.74713996046563        0.86695692542626
H           -4.85896711529960       -0.43582607413229        5.90888409920796
H           -4.05667538142452       -1.44276430851324        7.12987227476366
H           -6.08750535500460       -0.57980841263807        8.05511451932839
H           -4.73305297755410        0.23222757952931        8.89981528935394
H           -6.29832240280388        5.79199818445798        7.54872881034123
H          -10.54669852534447        6.01710467948435        5.98322048357908
H          -12.22352606829142        4.35358906963118        5.21808462534347
H          -11.66132112973862        1.95861488851852        5.19433782167174
H           -9.44267379767448        1.18378270022755        5.92352573276372
N           -4.73278713889288        2.18646033106210        4.71598957125221
H           -5.21077882714041        1.28663281369169        4.80826306980504
H           -4.90351862135658        2.42739677279200        3.72888545892463
H           -5.22852244265223        2.88595437600784        5.27712243838502
N           -1.50894463131470        2.86376676202434        2.70717701057468
N           -1.92325854280895        2.28439191154658        3.58166539349380
101
 energy: -169.554596984814 gnorm: 0.015175631572 xtb: 6.5.1 (b24c23e)
N           -2.36677115946258        3.18572467104855        5.93298567087214
Mo          -2.56591456944545        1.41902757461565        5.07951572958455
N           -3.11098090541066        0.38497905622024        6.66271308765605
C           -2.14631571264949        0.07851887393463        7.69463757607171
C           -1.14086268531852        1.21118968956595        7.85190298999250
N           -0.51794824581122        1.55002299325781        6.57630096700214
C           -0.02542913928532        2.91927847196902        6.55920486286502
C           -1.07170102387469        3.81131528129093        5.84409278520961
C            0.48210454107281        0.58235930798547        6.14254690427944
C            0.17359517474278        0.31498325131022        4.65807326620296
N           -1.22685033922656        0.02324488357596        4.62542447906621
H           -0.77793390946272        3.92612234831468        4.79377622495509
H           -1.06291268739983        4.80953447548752        6.29674531542994
H            0.92204576872184        2.97489309806986        6.02025796421641
H            0.14302177787535        3.27829203193981        7.58180102172427
H            0.79264055386796       -0.50199454428842        4.26645082393569
H            0.38547841216934        1.22365377893923        4.07862969407076
H            0.35424943910962       -0.35378298378010        6.69098224866937
H            1.50398975769742        0.94307926074324        6.30429542623206
H           -2.62745419346883       -0.07478226551879        8.67235499400670
H           -1.62626741209726       -0.86721782297471        7.45093573145974
H           -1.69310749525769        2.08534179055468        8.20260351603250
H           -0.37678987175914        0.94723325190553        8.60040007020987
C           -3.26599254194009        3.94010788535151        6.76946747380939
C           -3.72574080531307        5.25643312795536        6.10083768888567
O           -4.81411129073542        5.03776408743091        5.21709503821174
C           -4.61326285717968        5.19723305510378        3.89890476138876
O           -3.55952795949580        5.52785630042188        3.40655175760295
C           -5.88782644619546        4.94723587643051        3.17145473961416
N           -6.73586136917817        4.12781256490463        3.77746423664166
C           -7.92350607475668        3.93815895080891        3.20298534674751
N           -8.37417925349254        4.50946498760767        2.12140387332586
C           -7.52814013371856        5.32680762512104        1.45912846265142
C           -7.95779970959298        5.93395348635076        0.26512162851313
C           -7.10240916702186        6.74172822265179       -0.43408286388429
C           -5.79654509874452        6.96885033857067        0.02596394324010
C           -5.34909528152062        6.40011819869022        1.18868441167785
C           -6.20552592728390        5.57174651451569        1.93753887817944
C           -1.55691959470311       -1.36312877595898        4.47516641841574
C           -1.84886345497913       -1.68303707757676        2.98518303747587
O           -2.25629679858168       -0.53297774758080        2.26224833995444
C           -3.25583061617060        0.22603774758479        2.76147929447546
O           -3.81480284226294       -0.05860232160248        3.84611080835715
C           -3.79601811401747        1.18126742316596        1.79886419386056
N           -5.05892875739966        1.56301345446113        2.05874220535910
C           -5.66630605525638        2.35450572057839        1.18672202608449
N           -5.14479703537254        2.91937439003184        0.13256562545058
C           -3.84032848143172        2.65743519357812       -0.10955972750664
C           -3.21666941615188        3.32244307766674       -1.17820806881760
C           -1.90426924312963        3.06492171869305       -1.47734787241623
C           -1.18015715144189        2.13446514295562       -0.72601268241614
C           -1.75853877002041        1.47587516157253        0.33171916120648
C           -3.09933765488887        1.72146692923685        0.67609875109445
C           -4.30360057229700       -0.39780615666856        6.85043707646926
C           -5.24706067461452        0.13509285600044        7.94961606880529
O           -5.76463414546729        1.41865539584048        7.65196848014044
C           -6.92081592731249        1.45599677514990        6.95907531810360
O           -7.46080772019384        0.45789190689397        6.53378365066708
C           -7.42314949732173        2.84239256595592        6.84169179828097
N           -6.58285250847065        3.78975237852467        7.24260102207159
C           -7.01313309759579        5.04595062952103        7.21146698899700
N           -8.18104351010871        5.47555246349360        6.81935748493985
C           -9.05985081955765        4.54625414369389        6.38868820400917
C          -10.33080797255782        4.96326853592154        5.95091478690998
C          -11.24765906555561        4.03812708515216        5.52983347959844
C          -10.93114542531985        2.67213701038399        5.53033988658808
C           -9.70106322529884        2.23285423175933        5.94734885046323
C           -8.73316177921440        3.15659062857448        6.38449050165637
H           -2.76615068733419        4.22489236864752        7.71153513320919
H           -4.15212545498321        3.35191260287511        7.02594886322960
H           -2.90593191377679        5.70887318840263        5.53106782277194
H           -4.08072140147821        5.95793081474467        6.86056481313419
H           -8.58179131429933        3.23569508992398        3.69836444003285
H           -8.96163390231088        5.73159975671084       -0.07358297587555
H           -7.42784781983278        7.20849085396635       -1.35266959983101
H           -5.13861878634194        7.60290998522440       -0.55058800247284
H           -4.34236541349153        6.56380705093699        1.53749294541662
H           -2.44907799713025       -1.59184236102765        5.06786711493323
H           -0.73699365975087       -2.01764954260753        4.80854488322459
H           -2.61540778934513       -2.46141970284576        2.89869255946803
H           -0.94238479155045       -2.00650811916598        2.46661166352020
H           -6.71422100984639        2.54690409893845        1.38368406681934
H           -3.80491075325014        4.03303299970747       -1.73715531433914
H           -1.42369888291264        3.57931291647891       -2.29737184952551
H           -0.14819882679421        1.93762269062369       -0.97796707313484
H           -1.18597650093611        0.76492346874668        0.90303921682420
H           -4.86276821072836       -0.43826025034811        5.91374974650372
H           -4.05263344523657       -1.43349366376479        7.13788922338417
H           -6.07670103096726       -0.57139891101154        8.06791811849327
H           -4.71956792063895        0.25123453429945        8.89909949220639
H           -6.31648404996983        5.79420309178507        7.56832012292740
H          -10.54866958946169        6.01959164475973        5.96354254902091
H          -12.22463395602924        4.35607471921950        5.19562514801676
H          -11.66964392410479        1.95940411878061        5.19373329520462
H           -9.45722349354604        1.18299475155296        5.94066926394902
N           -4.74196286026008        2.17617453705297        4.70669019818402
H           -5.22951381698659        1.27976444128049        4.80076804854188
H           -4.92831061146611        2.41762335240192        3.72283144532460
H           -5.24179607306829        2.87613868497859        5.27093706197396
N           -1.52095154037288        2.88032269389108        2.69180797635369
N           -1.93733161426901        2.29270510176052        3.56138747788485
101
 energy: -169.555221015152 gnorm: 0.017786367798 xtb: 6.5.1 (b24c23e)
N           -2.37079104168383        3.17683053051504        5.92305929846253
Mo          -2.57593680913165        1.41763223503951        5.05108331940564
N           -3.11290221428209        0.39012765862473        6.64801445112575
C           -2.14091514627321        0.08770282889557        7.67389750879707
C           -1.13614714871887        1.22078659088097        7.83363975525876
N           -0.50718538719960        1.55813143265316        6.56183327192761
C           -0.02312085214382        2.92837440815821        6.54008341452778
C           -1.08180629410356        3.81361101054382        5.83171905052109
C            0.49126440701647        0.59129984912108        6.12806930125908
C            0.17633139316372        0.31529426216732        4.64583666307972
N           -1.22239005082696        0.01855619294694        4.61667430116288
H           -0.79119290688048        3.93507197438180        4.78144800233550
H           -1.07994860649075        4.80956725942034        6.28874287778215
H            0.91947097172365        2.98964023225515        5.99305377872413
H            0.15238767329301        3.28991751261981        7.56077074490320
H            0.79648124167964       -0.50263636546467        4.25755205818720
H            0.38583900724625        1.22175524980499        4.06211732418375
H            0.36936337706613       -0.34170337360604        6.68343674300874
H            1.51355688195758        0.95536054259118        6.27961707261654
H           -2.61715492266088       -0.07102927830157        8.65300901260507
H           -1.61719905195501       -0.85423781529971        7.42372868182262
H           -1.68723676915388        2.09551582777835        8.18431434783749
H           -0.37574617658498        0.95489784114719        8.58595649782596
C           -3.26846684582166        3.91660221060546        6.77522063694336
C           -3.74065870307812        5.23593273657984        6.12196166314853
O           -4.82106004334401        5.01715218956080        5.23069337243363
C           -4.61698566281211        5.19460046259602        3.91495056252786
O           -3.56238848533632        5.53372542749503        3.43308225171323
C           -5.88719493739142        4.94801527848879        3.18185104815243
N           -6.74146193690189        4.13154835413949        3.78540225550509
C           -7.92910927799260        3.94986677141789        3.21035119422705
N           -8.37549031226945        4.52430470799860        2.12838264479175
C           -7.52219254246993        5.33393682305620        1.46554991908547
C           -7.94470063215604        5.93832256440341        0.26792132645291
C           -7.08164032328480        6.73577988473914       -0.43404089619966
C           -5.77569490452565        6.95635320392683        0.02834317137645
C           -5.33526827894552        6.39094485704875        1.19561167267920
C           -6.19879497506730        5.57163719024261        1.94586114114762
C           -1.54758917967967       -1.36857746653051        4.46846670424645
C           -1.85901313604737       -1.68517739586949        2.98125891639805
O           -2.25545547511780       -0.52486147175153        2.26724374051672
C           -3.24938982479460        0.23535293457482        2.78106880820783
O           -3.82776614729039       -0.08004693250799        3.84971319382303
C           -3.79497981065474        1.18966077381933        1.81218611996381
N           -5.06110464796541        1.55897097452601        2.05726312200209
C           -5.66369530157842        2.35801782093817        1.18466299455235
N           -5.13546033703525        2.92309264263928        0.13572278690212
C           -3.83103784289164        2.65737107126750       -0.10204470442683
C           -3.20745023299365        3.30981332264435       -1.17868661356683
C           -1.89536302601043        3.04875672613856       -1.47530644589449
C           -1.16902448078613        2.13212021813010       -0.70858118575390
C           -1.74626383482855        1.48740832302545        0.35775450562509
C           -3.09063491242308        1.72951192670332        0.69435391406256
C           -4.30213813813709       -0.39272239314750        6.85081086646799
C           -5.23976637578919        0.15017056895959        7.95196190513104
O           -5.76084955175846        1.43009377461138        7.64613362921052
C           -6.92606315295161        1.46019553827174        6.96893726526700
O           -7.47785281428464        0.45564744942720        6.56020935049027
C           -7.43402064767504        2.84563052986512        6.85378921157724
N           -6.59705884969591        3.79424148202615        7.25790755974903
C           -7.02856984406729        5.04981704588531        7.22517062790541
N           -8.19352813279535        5.47786669105836        6.82286967072698
C           -9.06887218515269        4.54713775595171        6.38884235293401
C          -10.33553587157246        4.96382379823121        5.93822658614623
C          -11.25071466929839        4.03784071087268        5.51579687695433
C          -10.93711422963161        2.67108647994132        5.52921064090039
C           -9.71068431897920        2.23216589625671        5.95730221079400
C           -8.74341217126683        3.15712686714520        6.39347962924237
H           -2.76382120286694        4.19673552986729        7.71592197418491
H           -4.14801778020938        3.31949158321483        7.03216434483803
H           -2.92266919243775        5.70420533860513        5.56114340210056
H           -4.10627808903431        5.92451830785499        6.88848845274542
H           -8.59234220178173        3.25129156395585        3.70481910389527
H           -8.94926156012649        5.74135645872577       -0.07208263999465
H           -7.40165956564797        7.19849777678662       -1.35659172197808
H           -5.11163902633895        7.58247314942862       -0.54979070197266
H           -4.32867073544836        6.55027826001268        1.54664131642713
H           -2.43042446943595       -1.60582590493530        5.07212390716183
H           -0.71870409092134       -2.01846092455783        4.78794758279027
H           -2.64049185463769       -2.44937560422148        2.90077452325670
H           -0.96391376121304       -2.02184491209085        2.45151664523833
H           -6.71222341026433        2.55072673785727        1.37807464954684
H           -3.79650078597491        4.01253311408315       -1.74677117190120
H           -1.41602400478077        3.54927351809125       -2.30496603400330
H           -0.13612439785427        1.93522967815649       -0.95648599608924
H           -1.17162122504442        0.78661873139676        0.93937316486450
H           -4.86837808294710       -0.44692419725104        5.91889713464447
H           -4.04585328393541       -1.42367105798946        7.15053676630728
H           -6.06698105642080       -0.55709926793346        8.08244522019137
H           -4.70494784348582        0.27604514266187        8.89649333050459
H           -6.33616253157411        5.79844645142707        7.58934594905625
H          -10.55083883971273        6.02071881753252        5.94234739065362
H          -12.22406030865074        4.35550697765181        5.17080910629099
H          -11.67518507541798        1.95762389288386        5.19302480386930
H           -9.46883944804232        1.18181969102004        5.95901522509199
N           -4.75575388065865        2.16942636179236        4.70207679593200
H           -5.25495755404229        1.28063202286520        4.79549422804192
H           -4.95882871837126        2.41151960418596        3.72357843362013
H           -5.25416559306428        2.86837664859050        5.26959913663839
N           -1.52556371653254        2.89608789374545        2.67880396970419
N           -1.94733809363922        2.29866887431408        3.54029173684567
101
 energy: -169.555741152518 gnorm: 0.017207068415 xtb: 6.5.1 (b24c23e)
N           -2.37425958321120        3.16548611981705        5.91422853409600
Mo          -2.58345023503054        1.41203196063708        5.03037301714025
N           -3.11565500055706        0.39504027187127        6.63520192971423
C           -2.13618879674704        0.09602651162379        7.65467464531857
C           -1.13041040763423        1.22878763846876        7.81673426681763
N           -0.49429094721787        1.56530984954201        6.54905175598057
C           -0.02074176336281        2.93786566110120        6.52194936378696
C           -1.09217559494861        3.81449146138527        5.81845272170549
C            0.50236623897353        0.60076823016262        6.11157977996930
C            0.17667861348551        0.31684530552238        4.63189462931660
N           -1.22052680371664        0.01679907481878        4.61287523222529
H           -0.80553566331561        3.94159894189300        4.76819984129675
H           -1.09728483864567        4.80866528331657        6.27836004752009
H            0.91734263947576        3.00537623065512        5.96818491214128
H            0.15914937415592        3.30369087381945        7.54030146455689
H            0.79627805735084       -0.50145977356294        4.24332230464973
H            0.38127662981740        1.22164873700471        4.04407443695335
H            0.38821403838605       -0.32968196715339        6.67305181581496
H            1.52536575861250        0.96834303426699        6.24922147405750
H           -2.60663983042355       -0.06773516479200        8.63547219412963
H           -1.60964376403101       -0.84203570034984        7.39658822019993
H           -1.67967395963762        2.10495356098666        8.16574523508741
H           -0.37575730313672        0.95940786215592        8.57397566327132
C           -3.26991630287934        3.89303210881529        6.78051561818717
C           -3.75604462223525        5.21428264369453        6.14131044511126
O           -4.82833035738121        4.99349903751773        5.24317901275283
C           -4.62058447434928        5.18784541275547        3.93001382462465
O           -3.56573192721948        5.54394774343364        3.45708537054028
C           -5.88752167791204        4.94509181143499        3.19155225870115
N           -6.74807401578760        4.13191361463741        3.79180209236249
C           -7.93607644113387        3.95919604937274        3.21635489285390
N           -8.37737392140268        4.53691991959515        2.13357562392520
C           -7.51694280094139        5.33926406780221        1.47158470387834
C           -7.93199336107439        5.94246740568387        0.27078065031612
C           -7.06112711006660        6.72984407012080       -0.43271066825452
C           -5.75543290546843        6.94412969875427        0.03313779087795
C           -5.32275747052437        6.38172507444119        1.20484354532509
C           -6.19335693487386        5.56997388451274        1.95474242019474
C           -1.54446037884920       -1.37056828869409        4.46821073291492
C           -1.87291466798538       -1.68605507234380        2.98433592939456
O           -2.25444275485057       -0.51938014511685        2.27379760579739
C           -3.24619176475800        0.24591515673408        2.79414991581404
O           -3.84147514929275       -0.09449427069594        3.84834742840416
C           -3.79521811372455        1.19634374743175        1.81988692512227
N           -5.06496261656921        1.55257535666935        2.05217320936121
C           -5.66302939284593        2.35603994375790        1.17684533475903
N           -5.12780378698310        2.92341641707057        0.13376777793250
C           -3.82282617152331        2.65627363238489       -0.09904816763448
C           -3.19908495604591        3.29880059180404       -1.18167027187666
C           -1.88649836223779        3.03701031585915       -1.47411977989731
C           -1.15830430078946        2.13282687609103       -0.69422474134829
C           -1.73568291481182        1.49794544099752        0.37753767653456
C           -3.08312973654187        1.73603972015699        0.70621356926306
C           -4.30152188321290       -0.38897432348137        6.85120461754708
C           -5.23453252951262        0.16200480991249        7.95326703729216
O           -5.76109350667371        1.43807462412491        7.64435657285873
C           -6.93138819760566        1.46595985796159        6.98016536360349
O           -7.46995378270365        0.46558540416667        6.56544862102048
C           -7.44312395312324        2.84987983496277        6.86705808955878
N           -6.61111316786906        3.79922030379081        7.27895273471602
C           -7.04357120657520        5.05441637448935        7.24169544520591
N           -8.20438035427796        5.48137642041826        6.82549567909003
C           -9.07575186224811        4.54918665351723        6.38716115383590
C          -10.33892474309682        4.96427924361303        5.92548252109639
C          -11.25187713218385        4.03655948473838        5.50232343036812
C          -10.93981092589206        2.66963999500922        5.52630609425321
C           -9.71608415306333        2.23234711160781        5.96313170404700
C           -8.75045089862420        3.15925467363912        6.39869936441310
H           -2.75854336282567        4.17055356155193        7.71780939751233
H           -4.14220307618993        3.28763247459822        7.04060305104583
H           -2.94024876595007        5.69956835926635        5.59044135773981
H           -4.13268719716562        5.88886031439194        6.91546501095866
H           -8.60573886034175        3.26714250561047        3.71135353191582
H           -8.93724144508757        5.75153950829255       -0.07046522421053
H           -7.37517823373601        7.18896359204951       -1.35910454607744
H           -5.08503854628636        7.56282794342166       -0.54555624484182
H           -4.31658815093867        6.53692357210155        1.55909104043423
H           -2.42023523447623       -1.61047878442709        5.08049130244532
H           -0.71015150480538       -2.01650817432500        4.77858739356610
H           -2.66969131885610       -2.43545505448386        2.91269283592196
H           -0.98904852769340       -2.03980799357737        2.44719448603364
H           -6.71312008042368        2.54581912624231        1.36350264670346
H           -3.78948583078083        3.99338108123445       -1.75840507112281
H           -1.40766749429351        3.52695104314227       -2.31020657104030
H           -0.12378922909363        1.93787254656543       -0.93683429669516
H           -1.15872982343068        0.80582957817286        0.96704524657643
H           -4.87369684781724       -0.45646355381328        5.92304855576897
H           -4.03850077352084       -1.41528015743323        7.16183011595409
H           -6.05981136059749       -0.54544493125289        8.09331596867037
H           -4.69401708181740        0.29445583094832        8.89379370604376
H           -6.35508993812359        5.80421048621775        7.61110073240922
H          -10.55321229660916        6.02121109879144        5.92351036733170
H          -12.22250759527760        4.35280161246916        5.14912750832208
H          -11.67709042372665        1.95458619504737        5.19184246325028
H           -9.47589706246440        1.18162800649485        5.97435359419141
N           -4.76840591941477        2.16670521364940        4.70467016121160
H           -5.27916383808551        1.28781020587242        4.79571869594971
H           -4.98477065372537        2.41008521068132        3.73202114910444
H           -5.25971621025939        2.86378585519712        5.27479011354414
N           -1.52107402281494        2.90648863430582        2.67294519419091
N           -1.94996527429731        2.30057384665964        3.52557739660141
101
 energy: -169.557024183068 gnorm: 0.010588712087 xtb: 6.5.1 (b24c23e)
N           -2.37832841898129        3.16050293878561        5.90723288394713
Mo          -2.58705028545486        1.40540990537823        5.02355634474659
N           -3.11678701551160        0.39438965488483        6.63018927862791
C           -2.13647040722984        0.09606441833215        7.64965055990307
C           -1.13016003340413        1.22855528347955        7.81213970774156
N           -0.49381946467848        1.56596407927022        6.54453935488680
C           -0.02377922374360        2.93988550262146        6.51574649645198
C           -1.09736503365712        3.81185599870329        5.80995708063802
C            0.50492931830081        0.60377652780999        6.10624034865781
C            0.17635301288271        0.31912830670424        4.62716565992855
N           -1.22106191090551        0.01935092926880        4.61458327942716
H           -0.81277931207995        3.93752627842184        4.75909731057984
H           -1.10356353180056        4.80703642500466        6.26816424337635
H            0.91429988731924        3.00830428867631        5.96250603546275
H            0.15405908678082        3.30843050002687        7.53364117544942
H            0.79534262776553       -0.49860431625966        4.23640274841749
H            0.37768109357599        1.22414669584417        4.03856213493243
H            0.39396164522183       -0.32696284194306        6.66772647121517
H            1.52741110393733        0.97341354291503        6.24168228740754
H           -2.60581705111938       -0.06761649950482        8.63104060128820
H           -1.61012696213065       -0.84207232934102        7.39175224951635
H           -1.67959700504143        2.10468161233225        8.16035396773616
H           -0.37643321704945        0.95884107195247        8.56980219706953
C           -3.27033601551715        3.88686756445772        6.77796566663293
C           -3.75914895891406        5.20920549265815        6.14384625949008
O           -4.83088563093734        4.98928865343895        5.24469188605858
C           -4.62274902747303        5.18752638270342        3.93276454108821
O           -3.56922470649321        5.54691219987520        3.46191960003541
C           -5.88828189700102        4.94228090503845        3.19208580032768
N           -6.74946886751632        4.12986392458591        3.79160927601917
C           -7.93721669043267        3.95782059711437        3.21492159853006
N           -8.37684481524139        4.53540454943245        2.13133676278238
C           -7.51554473821618        5.33727817579905        1.47042518604777
C           -7.92926810681105        5.94185463587156        0.26967892996448
C           -7.05718301880560        6.72842081363081       -0.43268973897327
C           -5.75178683529816        6.94183585438367        0.03453392300390
C           -5.32080230476352        6.37933537699300        1.20659815044552
C           -6.19253298441831        5.56748188619144        1.95507029772366
C           -1.54670222904956       -1.36781073407017        4.47157701974989
C           -1.87625760362782       -1.68483063424114        2.98792797801255
O           -2.25317616796706       -0.52053804946457        2.27331146933410
C           -3.24924269725004        0.24460693386944        2.78621080018911
O           -3.84170331560166       -0.09232499478716        3.84075118757719
C           -3.79559802188208        1.19650868662070        1.81637043405395
N           -5.06409519096255        1.55653333642739        2.05307070361053
C           -5.66244435258091        2.35619496358954        1.17599454357166
N           -5.12813138176994        2.92175849374448        0.13089762281980
C           -3.82284882087218        2.65610203114901       -0.10181181572064
C           -3.19839802844212        3.29858238120870       -1.18400011107934
C           -1.88506222401512        3.03840174715616       -1.47401583043042
C           -1.15725071159353        2.13469615606804       -0.69375690114171
C           -1.73623341186099        1.49799141962998        0.37606756344856
C           -3.08359277920209        1.73629405535449        0.70295530027500
C           -4.30355379503563       -0.38832737527719        6.84907718073392
C           -5.23418700604579        0.16387853079091        7.95207514913925
O           -5.75937099949752        1.44037961444139        7.64203228116250
C           -6.93075517628733        1.46793003045772        6.97792821124712
O           -7.47673137186384        0.46416732599264        6.57260969143044
C           -7.44266862820295        2.85219524397397        6.86724298187562
N           -6.61130074630457        3.80231101059251        7.27862081884178
C           -7.04505527085076        5.05700260367128        7.24146523409086
N           -8.20575076389976        5.48303040697566        6.82487908647489
C           -9.07646631896558        4.55014639600814        6.38680824379772
C          -10.33954952020983        4.96376687490870        5.92380949855722
C          -11.25131210877241        4.03489715003858        5.50048343054272
C          -10.93833420003803        2.66827673122117        5.52565962569198
C           -9.71466536677865        2.23235740903189        5.96400069643806
C           -8.75036397649790        3.16048877672764        6.39991866961157
H           -2.75553494916524        4.16328886072858        7.71357790969662
H           -4.14123534369040        3.28112159334841        7.04077615170415
H           -2.94584316995209        5.69981405687857        5.59612087519224
H           -4.13744074170552        5.87818926457391        6.92130749619590
H           -8.60803735044830        3.26710254482765        3.70986429498253
H           -8.93445026145324        5.75238225078246       -0.07208212850423
H           -7.36993549229404        7.18837576645104       -1.35901084449338
H           -5.08039183882711        7.55999739482608       -0.54334035826651
H           -4.31515780502289        6.53433172669560        1.56242250845496
H           -2.42307788594863       -1.60366065037393        5.08424576643824
H           -0.71398046884593       -2.01458749913393        4.78373167150470
H           -2.67547212963818       -2.43178324409899        2.91991121942376
H           -0.99380985262500       -2.04394083315262        2.45244732525979
H           -6.71294588972690        2.54428760540274        1.36092533023360
H           -3.78877081362817        3.99193058578393       -1.76188763447621
H           -1.40531738189101        3.52944655021422       -2.30842404850778
H           -0.12210369307440        1.94101075451321       -0.93420720089946
H           -1.15977305332764        0.80585377458726        0.96586342204053
H           -4.87631617798171       -0.45511405276425        5.92135855948456
H           -4.04168083356773       -1.41511497888105        7.15888916996706
H           -6.05983242015143       -0.54279939274541        8.09433337264201
H           -4.69235944003725        0.29666696860265        8.89149968138369
H           -6.35832351436720        5.80731597336187        7.61305469822212
H          -10.55477253260687        6.02052273719279        5.92063476789175
H          -12.22179704594634        4.35005240650638        5.14606116440952
H          -11.67455393072210        1.95242670691071        5.19056022161329
H           -9.47321896736066        1.18201609696963        5.97488944036051
N           -4.77966051332686        2.13418825161518        4.73074201483813
H           -5.36401384116849        1.30055809534099        4.84169274548184
H           -4.96180977226728        2.38892442658768        3.75107834557646
H           -5.20227599097638        2.88373390297509        5.29088959295104
N           -1.46630387173376        2.91733046599018        2.69270234318446
N           -1.93336195575659        2.32370557213849        3.53430451552898
101
 energy: -169.557619440726 gnorm: 0.009902424160 xtb: 6.5.1 (b24c23e)
N           -2.38400868256370        3.15945184102542        5.90122871832336
Mo          -2.59163425018385        1.39942824333279        5.02199446752081
N           -3.11860976462967        0.38576451522342        6.62206148362241
C           -2.13687172643044        0.09327473282848        7.64216445512166
C           -1.13115087800139        1.22716353043462        7.80443038046293
N           -0.49347556953630        1.56793266662889        6.53821187343347
C           -0.02822565414877        2.94368462459367        6.50945179890779
C           -1.10375876493167        3.81352950755369        5.80481533000810
C            0.50677411263991        0.60887855792516        6.09657201235283
C            0.17412457037190        0.32371757242850        4.61803081460444
N           -1.22384000848062        0.02471876562128        4.61117988266519
H           -0.81776630215204        3.94277274571419        4.75544318482737
H           -1.11211386300857        4.80853700076487        6.26298541891745
H            0.90948523903334        3.01483320826177        5.95626515028884
H            0.14770087845474        3.31351368764231        7.52716292566512
H            0.79199100170757       -0.49380662997653        4.22509955734503
H            0.37291583154293        1.22866567299319        4.02877276334291
H            0.40051187218770       -0.32242591002811        6.65804707244848
H            1.52869637172643        0.98111795812903        6.22876713953865
H           -2.60507656129851       -0.06968644609133        8.62420576670028
H           -1.60870218660212       -0.84400106757604        7.38542657925564
H           -1.68107912682238        2.10274508148239        8.15259705808496
H           -0.37836515171313        0.95720886736675        8.56258424287081
C           -3.27127527915109        3.88144116066443        6.78002954451317
C           -3.76599564671763        5.20354616387911        6.15068994277674
O           -4.83489863946984        4.98101363463369        5.24800692394588
C           -4.62527074480884        5.18575128249888        3.93718736921120
O           -3.57251426480964        5.55080191725031        3.47014146274198
C           -5.88853400252131        4.93770381389230        3.19317191944302
N           -6.75042295047536        4.12560574123364        3.79143629938099
C           -7.93770266569613        3.95472669353650        3.21295907883908
N           -8.37517049464311        4.53276919283827        2.12862941065113
C           -7.51264911960383        5.33412369407775        1.46909600423934
C           -7.92446757987239        5.94037819464329        0.26828057994804
C           -7.05074112513522        6.72616911431829       -0.43254201946919
C           -5.74573192546957        6.93827630590837        0.03650830719644
C           -5.31706658848667        6.37540439767058        1.20906765084721
C           -6.19033788613431        5.56348867275160        1.95569149086661
C           -1.55039161221614       -1.36321812482542        4.47444213757168
C           -1.88191428253834       -1.68461666843398        2.99194385320998
O           -2.24976565779643       -0.52066740430457        2.27463228287499
C           -3.24802731406812        0.24625982873912        2.78319876476245
O           -3.83957559311538       -0.09104507429035        3.83623284354170
C           -3.78920081466204        1.20395329464443        1.81989717906393
N           -5.05820270795101        1.56501917874622        2.05863377336732
C           -5.65894599551467        2.35647135702704        1.17684406263093
N           -5.12711332296343        2.91850704706980        0.12800576596589
C           -3.82069332913369        2.65687583916046       -0.10371096125499
C           -3.19670274313918        3.29832167901849       -1.18675520551125
C           -1.88224655565664        3.04079294097414       -1.47409111285855
C           -1.15383870964105        2.13889755189466       -0.69267447999439
C           -1.73305625414748        1.50213987580119        0.37708498159721
C           -3.07969576028745        1.74126006401574        0.70340406480014
C           -4.30829663398278       -0.39132181073574        6.84556569021948
C           -5.23330349075566        0.16598787078031        7.95037040604601
O           -5.75686402632907        1.44337378621599        7.64046685925497
C           -6.93179544257825        1.47101424954083        6.98138129551702
O           -7.48287934425626        0.46484827508945        6.58333082299722
C           -7.44210887607739        2.85532279527798        6.86792587418869
N           -6.61208600832389        3.80634773110675        7.27990639028966
C           -7.04797427373881        5.06032329788633        7.24293279036456
N           -8.20802406672825        5.48529869335072        6.82407408111018
C           -9.07741480483278        4.55152129160055        6.38529824440527
C          -10.34035476743457        4.96323167775726        5.92039826093162
C          -11.25058563132111        4.03285106452192        5.49696278135556
C          -10.93626588910416        2.66665998259356        5.52378125339063
C           -9.71261068980766        2.23263654361640        5.96400313899180
C           -8.74982093138439        3.16228680851460        6.39998252290880
H           -2.75059918089998        4.15690141686927        7.71243089527660
H           -4.13863594557509        3.27343940777490        7.04901563650605
H           -2.95558462369665        5.70192600420556        5.60707910355147
H           -4.14932640971932        5.86533635125132        6.93123215562713
H           -8.61026326123572        3.26568846800898        3.70758533932595
H           -8.92953540695126        5.75260077279684       -0.07445028916575
H           -7.36162324969572        7.18713305258055       -1.35893878495560
H           -5.07293493656932        7.55588348694481       -0.54017452031103
H           -4.31219577251266        6.53037087656552        1.56701824964236
H           -2.42728073990716       -1.59314606814911        5.08848355525252
H           -0.71885820699310       -2.01004850281728        4.78928286114114
H           -2.68634064786605       -2.42646969993811        2.92908101715209
H           -1.00196550108838       -2.05222368528701        2.45828834350726
H           -6.71006173994210        2.54261588552144        1.35994601702843
H           -3.78788396698344        3.98896433295864       -1.76688217806880
H           -1.40218153529831        3.53240305359000       -2.30763838244134
H           -0.11826776344582        1.94623379059148       -0.93158482230710
H           -1.15713863911246        0.80916462869454        0.96631276622308
H           -4.88147992612914       -0.45574660999616        5.91813755012094
H           -4.04925514974261       -1.41866208863029        7.15524019348856
H           -6.06030537179545       -0.53820924795225        8.09721653137956
H           -4.68832361995205        0.29917405981591        8.88771765596748
H           -6.36310243914310        5.81173666210233        7.61596833532552
H          -10.55702235999790        6.01970681123190        5.91595073254928
H          -12.22099178604971        4.34651695030335        5.14109333230987
H          -11.67119206750636        1.94960856654666        5.18842520376325
H           -9.47023858960887        1.18265425094391        5.97634069740770
N           -4.77972360510262        2.12981325189679        4.75400087583934
H           -5.39457115560999        1.32399053209519        4.91484919661613
H           -4.96115259291628        2.35796010152929        3.76776541867676
H           -5.15605019432749        2.91580593152373        5.29885655506641
N           -1.44732940310218        2.88731728757297        2.67902190258769
N           -1.92830796620920        2.30963281042708        3.52359216274772
101
 energy: -169.558181106716 gnorm: 0.009894113737 xtb: 6.5.1 (b24c23e)
N           -2.39330077863770        3.15671761832661        5.89750715655044
Mo          -2.59530857665199        1.39522466423036        5.01787410660697
N           -3.11890182084548        0.38055715751592        6.61305086531008
C           -2.13516729072710        0.08917599302867        7.63190410279204
C           -1.13092348877918        1.22505411925381        7.79506094750210
N           -0.49348105900682        1.57048640900503        6.52994239591960
C           -0.03503315064515        2.94853771081357        6.50001524645839
C           -1.11433872337419        3.81311523097832        5.79499425911288
C            0.50857118223526        0.61609049006571        6.08263793065751
C            0.16958754862687        0.32846171021652        4.60543301904860
N           -1.22837055901888        0.02894896636445        4.60777297426973
H           -0.83121308057007        3.94228337938843        4.74517092572029
H           -1.12445205684839        4.80914269486884        6.25068365846375
H            0.90175315794984        3.02310739584304        5.94606214987667
H            0.13965067194174        3.32045907679120        7.51714980212967
H            0.78576617250169       -0.48857753276553        4.20928055772513
H            0.36382329974095        1.23298733822008        4.01437786636075
H            0.41037205694508       -0.31565033134222        6.64501210521563
H            1.52948742372106        0.99326420346527        6.20835084966606
H           -2.60199214422039       -0.07484759408751        8.61426171486809
H           -1.60509540029346       -0.84664174953049        7.37402100769349
H           -1.68186630501976        2.09930711576562        8.14457730001234
H           -0.37861688062919        0.95365156066888        8.55286012534808
C           -3.27317711865545        3.87540884681182        6.78678471992841
C           -3.77723089448010        5.19706276988026        6.16395437054895
O           -4.84107850958876        4.97099863332286        5.25492942995680
C           -4.62842387743783        5.18425075775836        3.94509059434784
O           -3.57612352957033        5.55826698692121        3.48432097365190
C           -5.88808025671878        4.93228795793276        3.19615408249575
N           -6.75129721597978        4.12058645872946        3.79249236935076
C           -7.93734517438752        3.95045363837557        3.21083107407474
N           -8.37161452651084        4.52886883737387        2.12529374586970
C           -7.50720116029760        5.32945917490156        1.46766107985177
C           -7.91607223203814        5.93733062597704        0.26634110094067
C           -7.04002750666689        6.72225280240046       -0.43229210286583
C           -5.73562258533815        6.93256811548830        0.03945169016605
C           -5.31030838828790        6.36925433088289        1.21290800125107
C           -6.18593065145399        5.55784838445667        1.95730083799536
C           -1.55561987311800       -1.35997585438630        4.47927090378051
C           -1.89415327783834       -1.68468413232121        2.99878501867880
O           -2.24920407765920       -0.51996160755553        2.27855277269048
C           -3.24848033326418        0.25216110862338        2.78174978742431
O           -3.84298899235722       -0.08327186949055        3.83285446455082
C           -3.78370175311388        1.21139391553869        1.82099179050757
N           -5.05161638476814        1.57806526606961        2.06461280192617
C           -5.65461684400262        2.36051123482666        1.17752243937479
N           -5.12626397581868        2.91501839543101        0.12230227177906
C           -3.81882466600262        2.65691127620494       -0.10838534092740
C           -3.19435979509636        3.29773179063193       -1.19147061580303
C           -1.87808927594504        3.04377723230237       -1.47455551756377
C           -1.14935303805833        2.14349552605754       -0.69189192495126
C           -1.73000858306740        1.50488662891157        0.37641436711788
C           -3.07692692052856        1.74399668215412        0.70041203036280
C           -4.31147288333258       -0.39177718521585        6.84122526168025
C           -5.23011207153217        0.17006978167729        7.94869277232885
O           -5.75266037723737        1.44847763457366        7.64033817296981
C           -6.93355582959745        1.47628226315981        6.99026751051300
O           -7.48853663545222        0.46782876601476        6.60069466899348
C           -7.44235272204601        2.85970011256318        6.87170015621766
N           -6.61437651915519        3.81224034367481        7.28484747401536
C           -7.05292059839916        5.06524510686271        7.24614592372928
N           -8.21192454602330        5.48865352234758        6.82305869049729
C           -9.07907457994485        4.55343725475092        6.38269161341980
C          -10.34153827499160        4.96259389837932        5.91446281111199
C          -11.24965528528418        4.03018962391628        5.49073523679156
C          -10.93348015715027        2.66461727871442        5.52022348116441
C           -9.71001437801614        2.23319287712289        5.96360709831153
C           -8.74946963998682        3.16475394033591        6.40026568995313
H           -2.74276983099945        4.15119407596785        7.71348161202883
H           -4.13554634910759        3.26522840206473        7.06725118910890
H           -2.96993636025428        5.70606753137426        5.62630170138101
H           -4.16938555701667        5.84949185060387        6.94768264649209
H           -8.61200293936270        3.26263943358020        3.70412374428578
H           -8.92087431780971        5.75149369068922       -0.07814444755872
H           -7.34820996058328        7.18442706124350       -1.35898681478397
H           -5.06078631506945        7.54943114107965       -0.53557521044289
H           -4.30645568869568        6.52401371912219        1.57366665772829
H           -2.43171137178006       -1.58316495176738        5.09668274940570
H           -0.72424557413311       -2.00618968635036        4.79515136753820
H           -2.70692884120227       -2.41813526225751        2.94273901270267
H           -1.01919562342445       -2.06519521840392        2.46577450949264
H           -6.70626967465788        2.54526464314212        1.35871620943956
H           -3.78594106967504        3.98558691583971       -1.77441853039618
H           -1.39710700639375        3.53662941112689       -2.30673190766292
H           -0.11283435192642        1.95296762958750       -0.92810690681690
H           -1.15478194641640        0.81137523719443        0.96564256007347
H           -4.88523796970170       -0.45405835169604        5.91407760586678
H           -4.05626542719096       -1.42010024067078        7.15049349280015
H           -6.05847929279042       -0.53148391399397        8.10109905603636
H           -4.68044369580108        0.30327485273317        8.88319661472910
H           -6.37104517339701        5.81844645350454        7.62154384686846
H          -10.56014056195253        6.01868264817928        5.90807344566958
H          -12.21988396484226        4.34183035113257        5.13262132712866
H          -11.66657845936293        1.94579891537040        5.18468100269599
H           -9.46669919668642        1.18361346639120        5.97866126547356
N           -4.77609610079053        2.12942493569425        4.77303983981775
H           -5.38821968092148        1.34170540664518        5.00492751972749
H           -4.98152775641022        2.30200982562247        3.77917501013013
H           -5.12348141188512        2.93868797157659        5.29380846851225
N           -1.41063095265077        2.86329514081096        2.67501929889743
N           -1.92108866930716        2.30805734469086        3.51857092812926
101
 energy: -169.558674996564 gnorm: 0.016788142231 xtb: 6.5.1 (b24c23e)
N           -2.40150646107778        3.15613686154663        5.89588978739615
Mo          -2.59782877343396        1.39764696476342        5.01107094711589
N           -3.11828390563012        0.37908374843109        6.60295895364296
C           -2.13095621338874        0.08526305032976        7.61803262179674
C           -1.12831308339533        1.22287858925422        7.78356061524381
N           -0.49283964829887        1.57501109394614        6.51942905452415
C           -0.04161993091366        2.95544044714990        6.49004013878307
C           -1.12486440563622        3.81575766607427        5.78624428315986
C            0.51074450623236        0.62569606967039        6.06529732398548
C            0.16268241101534        0.33296963382559        4.59068133496464
N           -1.23487793149982        0.03255636799810        4.60450474854570
H           -0.84610204857055        3.94352111574013        4.73543479946190
H           -1.13689015273740        4.81318371260716        6.23862647663531
H            0.89415007819165        3.03496029214532        5.93515643780073
H            0.13145690977593        3.32791621021569        7.50710055100693
H            0.77653218156201       -0.48413523552129        4.19164683016154
H            0.35158210667738        1.23605410267858        3.99592105861428
H            0.42313925571905       -0.30589600947643        6.62996035803054
H            1.53036495602848        1.00947487766536        6.18135928722435
H           -2.59527229010051       -0.08320062045662        8.60058221616375
H           -1.59888035604553       -0.84803675517152        7.35565301694927
H           -1.68058573967929        2.09466292939469        8.13688540048845
H           -0.37547033049366        0.94875987062889        8.53977605425631
C           -3.27504933062263        3.86949789816213        6.79652538703262
C           -3.79207182625735        5.19076271351726        6.18352605435487
O           -4.84871278614097        4.96076468601436        5.26586968492111
C           -4.63146010595661        5.18360646500510        3.95720822495984
O           -3.57963107216734        5.57001849149773        3.50518815503008
C           -5.88636531951167        4.92715210045702        3.20199236716909
N           -6.75176472450698        4.11609499842468        3.79552382586376
C           -7.93547728832151        3.94547738102487        3.20897124964594
N           -8.36561898454304        4.52400444758004        2.12179767075905
C           -7.49862195358750        5.32369814918528        1.46671841697546
C           -7.90326829376282        5.93227390223852        0.26407320643441
C           -7.02420185018401        6.71610891934218       -0.43184250449430
C           -5.72071283752865        6.92440686075185        0.04361119887701
C           -5.29979003786474        6.36088750355740        1.21853411266450
C           -6.17874474663917        5.55108843250477        1.96068935096963
C           -1.56267878682511       -1.35726557375585        4.48343793510432
C           -1.91177633361048       -1.68569605721346        3.00570019006558
O           -2.24973069074938       -0.51857823162035        2.28250601880149
C           -3.24695158922163        0.26124233678525        2.78313843725284
O           -3.84693000904271       -0.07447709693071        3.83212517576382
C           -3.77710160795895        1.22066210453273        1.82278192350292
N           -5.04256191568471        1.59715639518453        2.07291889009179
C           -5.64842383064621        2.36933126247032        1.17925720887929
N           -5.12471686717269        2.91173662429546        0.11513275656753
C           -3.81647459994826        2.65616896735432       -0.11458481379241
C           -3.19108764072278        3.29616075309726       -1.19747089059786
C           -1.87262293458239        3.04624259547272       -1.47538342875330
C           -1.14383077170848        2.14747637759335       -0.69125296101164
C           -1.72642051795345        1.50642720410786        0.37515489523904
C           -3.07396619259307        1.74581080126812        0.69659106300572
C           -4.31301262850269       -0.38990538342585        6.83739963535468
C           -5.22441037683390        0.17612936647382        7.94868832789723
O           -5.74715479279778        1.45535804686066        7.64268062137244
C           -6.93638709426044        1.48321999518946        7.00543477713899
O           -7.49422916006601        0.47265968087968        6.62667185544303
C           -7.44473962013414        2.86489476148139        6.88120220278492
N           -6.61998165931341        3.81953789710848        7.29661072939459
C           -7.06093470544764        5.07150334389200        7.25259763736451
N           -8.21813893098019        5.49274855555779        6.82231406184492
C           -9.08185948953221        4.55546674890273        6.37933122989749
C          -10.34315537151142        4.96160309048953        5.90545030698656
C          -11.24849083693265        4.02679079938916        5.48095280658106
C          -10.93006077315002        2.66193812566414        5.51445441817865
C           -9.70731290312465        2.23362873361641        5.96302119035968
C           -8.75004901724943        3.16738985558384        6.40187024336866
H           -2.73380874077911        4.14656477485318        7.71666962342399
H           -4.13158139717803        3.25595802810290        7.08862987341922
H           -2.98808948041460        5.71460786762570        5.65487109321773
H           -4.19753919845978        5.83019102921321        6.97135263030846
H           -8.61233672260528        3.25792101140658        3.69965600606870
H           -8.90740051664989        5.74797057332901       -0.08334783686819
H           -7.32885039503617        7.17924886973501       -1.35927100136908
H           -5.04319012287615        7.54017236797724       -0.52946614151842
H           -4.29704520358545        6.51492433934343        1.58253292899276
H           -2.43581699328762       -1.57525840706540        5.10659135985575
H           -0.73002189361555       -2.00206646996212        4.79773112692132
H           -2.73703267574980       -2.40620663924608        2.95772815025371
H           -1.04505428023236       -2.08405943024609        2.47175399275088
H           -6.69983851307611        2.55554648756515        1.36031691566384
H           -3.78249495791523        3.98161164204306       -1.78349063173728
H           -1.39025241321882        3.54104731937224       -2.30579577130166
H           -0.10598746535615        1.96004965194340       -0.92406818797973
H           -1.15231636676383        0.81209557919794        0.96454809012052
H           -4.88915341355375       -0.45346813222446        5.91160656529745
H           -4.06072772799899       -1.41877075611900        7.14691993257886
H           -6.05349985248846       -0.52319977180787        8.10775549799865
H           -4.66810867610426        0.30948385525670        8.87929337520568
H           -6.38316932683451        5.82723623377404        7.63091631450243
H          -10.56385318590285        6.01725237130967        5.89602524371241
H          -12.21821898710778        4.33599719128390        5.11930077948522
H          -11.66066313920341        1.94087127602653        5.17832295273997
H           -9.46290682234804        1.18445166802180        5.98161107587527
N           -4.77651819219185        2.11961982126230        4.78426923625813
H           -5.38401530409086        1.35683335781037        5.10446049427742
H           -5.01823316043879        2.21419816797637        3.78075524129066
H           -5.09376721714315        2.96479856188117        5.26359410321970
N           -1.40012255734469        2.84707915722858        2.66493163969112
N           -1.90280023889965        2.29601358012391        3.50994789646922
101
 energy: -169.559100106926 gnorm: 0.017727602815 xtb: 6.5.1 (b24c23e)
N           -2.40790355820577        3.15810383014492        5.89309930189544
Mo          -2.60077898247376        1.40327827314036        5.00569032747224
N           -3.11967965320920        0.38101741788192        6.59696655140528
C           -2.12498715912752        0.08251993798150        7.60347562102850
C           -1.12371117891030        1.22152635449386        7.77112396668893
N           -0.49167837766200        1.58135456971811        6.50756679541397
C           -0.04686580010838        2.96381742408994        6.48120112511305
C           -1.13359326158974        3.82132847289763        5.77941459482028
C            0.51319193496201        0.63654294139245        6.04740825334464
C            0.15556849036157        0.33626808375555        4.57626808522863
N           -1.24113943118143        0.03456195016049        4.60010693344283
H           -0.85826660513312        3.94805725737941        4.72787999731144
H           -1.14723418855200        4.81977519449277        6.22942992919991
H            0.88851557246268        3.04930661619952        5.92629416833938
H            0.12394669402268        3.33479161128050        7.49901462935915
H            0.76730579121077       -0.48173031428722        4.17639207442719
H            0.34023160600355        1.23690376910449        3.97650109320125
H            0.43669489688213       -0.29395969600832        6.61576699114569
H            1.53136671051618        1.02732530334952        6.15273477890896
H           -2.58422211167468       -0.09365195050831        8.58681508468041
H           -1.59133904896792       -0.84731869350819        7.33247763973554
H           -1.67703926794929        2.09010046081757        8.13066223151798
H           -0.36877522875669        0.94432551716629        8.52434239096938
C           -3.27718823752709        3.86377032955651        6.80489814711185
C           -3.80734182837596        5.18574638826661        6.20503172938757
O           -4.85631839674790        4.95343070194898        5.27852336572181
C           -4.63391656923671        5.18563912765138        3.97111114900751
O           -3.58219885022769        5.58423403868871        3.52868498997510
C           -5.88349357355031        4.92429981879911        3.20956746959604
N           -6.75162866218269        4.11433733842273        3.80042691900089
C           -7.93221913964441        3.94168920768278        3.20823108294258
N           -8.35816993382284        4.51966245039289        2.11907380000334
C           -7.48835918667960        5.31833986122379        1.46644554306648
C           -7.88826911076545        5.92620374675835        0.26179749551507
C           -7.00601685361393        6.70868559201128       -0.43168130467782
C           -5.70358478815821        6.91514044937087        0.04761348280405
C           -5.28720297831370        6.35186179068390        1.22433976433798
C           -6.16989429137891        5.54485143256261        1.96493216614458
C           -1.56901903709430       -1.35574503679378        4.48465331643104
C           -1.93069863393537       -1.68725922803310        3.00999961028490
O           -2.25048196144224       -0.51631732247091        2.28465656953751
C           -3.24362756724791        0.27066555973009        2.78692072451387
O           -3.84985443063372       -0.07037030085960        3.83302561238808
C           -3.77102336223173        1.23052101874655        1.82610659951096
N           -5.03256811555486        1.62042997203802        2.08347130217101
C           -5.64137183794474        2.38296929997661        1.18314012119124
N           -5.12256105979863        2.91012373716566        0.10907467912643
C           -3.81403565261328        2.65511842586926       -0.12008522005663
C           -3.18759657333325        3.29362266539088       -1.20297817223660
C           -1.86722101392844        3.04689965991691       -1.47617573292016
C           -1.13893382403991        2.14895260518781       -0.69076989342512
C           -1.72347938842586        1.50594403802387        0.37394310495872
C           -3.07150973650467        1.74686586930296        0.69403491163746
C           -4.31402037819698       -0.38796182074853        6.83751607562935
C           -5.21849427117810        0.18234706191757        7.95252941412180
O           -5.74222753813637        1.46204960988852        7.64870117441184
C           -6.94043845694542        1.48998215677847        7.02535989029090
O           -7.50039495560754        0.47770649011700        6.65844342632128
C           -7.44924368700534        2.86971873339206        6.89614127188392
N           -6.62877668251195        3.82666001846096        7.31528929265547
C           -7.07114996865888        5.07776500877767        7.26262068842712
N           -8.22575283552832        5.49663789137594        6.82252298883110
C           -9.08534309975845        4.55695677490580        6.37642193234950
C          -10.34482162573721        4.96016895698074        5.89513768538157
C          -11.24715451253992        4.02301025756037        5.46942796063513
C          -10.92648101301963        2.65884700504013        5.50766624895458
C           -9.70496204121643        2.23359549312017        5.96276807380235
C           -8.75154183012806        3.16945064206779        6.40521430990352
H           -2.72669339696319        4.14117765492642        7.71970865284443
H           -4.12846343804379        3.24578168489913        7.10388476711273
H           -3.00660403306205        5.72669746350564        5.68731693085554
H           -4.22747672098757        5.80975673106134        6.99808972415681
H           -8.61088059900319        3.25345559797353        3.69575470169558
H           -8.89142599034277        5.74262309838813       -0.08911236052487
H           -7.30701726409573        7.17207766743295       -1.36023502701101
H           -5.02323112138932        7.52946781609917       -0.52375536052316
H           -4.28541072146666        6.50474798036523        1.59132097989824
H           -2.43743296373119       -1.57152245300714        5.11498210798931
H           -0.73357971956473       -1.99848565374908        4.79467477892453
H           -2.77056407170135       -2.39201758430815        2.97003901637500
H           -1.07443862746555       -2.10528325882324        2.47356243771448
H           -6.69168073177535        2.57347320525820        1.36610489645148
H           -3.77817998805741        3.97759167028433       -1.79171115243451
H           -1.38328820428984        3.54375044366367       -2.30485623354246
H           -0.09988407311755        1.96434319028467       -0.92060609237843
H           -1.15110044158664        0.80979805729801        0.96300002106006
H           -4.89353657525450       -0.45594313475534        5.91367590745581
H           -4.06182563797350       -1.41640519663916        7.14814991399332
H           -6.04747157164736       -0.51548990805919        8.11817523031851
H           -4.65476288039161        0.31637191556182        8.87874039379615
H           -6.39781108028915        5.83641471030685        7.64350167372875
H          -10.56723790628915        6.01543140035504        5.88186688405075
H          -12.21603803224099        4.32981596448524        5.10332490425748
H          -11.65430921720343        1.93548399949844        5.17044624151394
H           -9.45952824744527        1.18473245690347        5.98512693245022
N           -4.77900808074576        2.10769369217427        4.78616119405253
H           -5.36704112405898        1.36699501717648        5.17833994125514
H           -5.05501866589711        2.12024293791500        3.77515413405665
H           -5.08980532697263        2.98126002553181        5.21078135460102
N           -1.37276672583345        2.81258361159019        2.65264090864811
N           -1.93024398290998        2.30751253841940        3.50092897589694
101
 energy: -169.559419915290 gnorm: 0.019304314374 xtb: 6.5.1 (b24c23e)
N           -2.41030427724050        3.15786118893409        5.88967223172758
Mo          -2.60930909375315        1.40510347889064        5.00200569122261
N           -3.12098478950481        0.38724248424561        6.60242849987426
C           -2.11926449898601        0.08354308146954        7.59989949860631
C           -1.11855503486957        1.22280762696794        7.76648436488517
N           -0.49127952727220        1.58574128568177        6.50144940388028
C           -0.04816349355084        2.96857960820744        6.47839919068935
C           -1.13719506214944        3.82370363659380        5.77666868531094
C            0.51422321501189        0.64224763547207        6.04007083006048
C            0.15194412740729        0.33610129062887        4.57157547594174
N           -1.24384776433170        0.03229403097405        4.59791429622354
H           -0.86301501887661        3.94867051655292        4.72435672734867
H           -1.15123501017487        4.82252411425929        6.22623286378436
H            0.88775779592054        3.05754491330963        5.92452848194316
H            0.12124645480484        3.33743399718667        7.49727358449159
H            0.76367366140360       -0.48308763581857        4.17401740822728
H            0.33562549981920        1.23445682380847        3.96763679950475
H            0.44311704260906       -0.28643551261452        6.61195263472233
H            1.53154940964927        1.03647553432678        6.13955836691919
H           -2.57237785266177       -0.09953599613217        8.58491215918955
H           -1.58594061180406       -0.84377425787541        7.31951563918653
H           -1.67173897710016        2.08945426033846        8.13118654181684
H           -0.35998381460546        0.94468215617693        8.51604988194111
C           -3.27997173781291        3.85889767795934        6.80490742799334
C           -3.81289242436178        5.18369162465258        6.21487571134486
O           -4.85909748311579        4.95473390469419        5.28541297420013
C           -4.63421829932960        5.19120260230188        3.97897538960149
O           -3.58234654070111        5.59357122102139        3.54096758838325
C           -5.88086915758639        4.92701652896407        3.21478515180681
N           -6.75050646920363        4.11794418109798        3.80492736814690
C           -7.92890529196352        3.94232432283991        3.20971935660062
N           -8.35322253591441        4.51896489895714        2.11922144008921
C           -7.48209540420305        5.31703834262698        1.46725679626319
C           -7.87934594275279        5.92238929054486        0.26074095171089
C           -6.99552301127322        6.70365038573216       -0.43235826035705
C           -5.69377232179583        6.90991176773824        0.04867817605879
C           -5.27951807723882        6.34788352727427        1.22680897795856
C           -6.16432583277159        5.54372063506143        1.96775672174842
C           -1.57020165421618       -1.35753632990877        4.48054971681436
C           -1.93863160456007       -1.68909517152449        3.00726073247598
O           -2.25246544022570       -0.51665871945999        2.28056530684517
C           -3.24381046325226        0.26968456279008        2.78684892768190
O           -3.85267534246943       -0.07965462072316        3.83033699683797
C           -3.77259474653261        1.23144431615050        1.82621016350334
N           -5.03001799700961        1.63176127136949        2.08769499138677
C           -5.63867672797515        2.39461612973819        1.18683177707830
N           -5.12114210927451        2.91315732783965        0.10903296690818
C           -3.81363781623895        2.65413105093168       -0.12131429633217
C           -3.18626358949370        3.29130400319915       -1.20421854417991
C           -1.86580267151800        3.04397118474982       -1.47648622377342
C           -1.13891128547939        2.14508365302652       -0.69088908861822
C           -1.72474091962870        1.50174227263107        0.37287341678270
C           -3.07294552335559        1.74446856974052        0.69344923136214
C           -4.31232333565719       -0.38500842928494        6.84464868025031
C           -5.21584237654295        0.18599522021153        7.96047257775193
O           -5.74175260768973        1.46493793550975        7.65674030151121
C           -6.94366911613283        1.49208282471722        7.03966641332780
O           -7.50435188909765        0.47928095303126        6.67918597409774
C           -7.45375423126502        2.87136531395773        6.90913341709903
N           -6.63683910432307        3.82939204301834        7.33209544614898
C           -7.07836355548283        5.08044765594098        7.27191946648218
N           -8.23064321774642        5.49800400752631        6.82408962838363
C           -9.08759789319546        4.55690853972313        6.37626180182257
C          -10.34530671617501        4.95908260718468        5.88917367482496
C          -11.24594888814636        4.02106687255006        5.46206920259359
C          -10.92445837514608        2.65709464893580        5.50330518165725
C           -9.70432320042794        2.23295511291452        5.96320888587792
C           -8.75324821630501        3.16958535790826        6.40912406233924
H           -2.72948457886780        4.13365103275386        7.72055999069841
H           -4.13103963783276        3.23848788257152        7.09782956434753
H           -3.01339882763967        5.73340173177378        5.70389031224841
H           -4.23840506898148        5.79871324742605        7.01194684774280
H           -8.60765458034265        3.25282681530887        3.69563981124384
H           -8.88160371745689        5.73780013827385       -0.09231004546065
H           -7.29482777723472        7.16565978123685       -1.36213236155519
H           -5.01204147252035        7.52289093783839       -0.52253940427104
H           -4.27789823686545        6.49974104703233        1.59468074970619
H           -2.43459624144269       -1.57757143938238        5.11488113607805
H           -0.73136087597161       -1.99835014437253        4.78535251647783
H           -2.78536144889957       -2.38530099971642        2.97042536638216
H           -1.08869649035699       -2.11550593390194        2.46841816073123
H           -6.68724342139733        2.59071744200892        1.37334589060773
H           -3.77543844817944        3.97624300715735       -1.79329683530782
H           -1.38087877653331        3.54139047001076       -2.30449423221252
H           -0.09964017681603        1.96069879587028       -0.92002786640901
H           -1.15346831290501        0.80485878963571        0.96210094736545
H           -4.89408779540663       -0.45831034947998        5.92214630889114
H           -4.05641393657471       -1.41198101905086        7.15697070768421
H           -6.04328330891208       -0.51277331345661        8.12839238891129
H           -4.64903441421695        0.32146667441299        8.88462472898264
H           -6.40721885900129        5.84062525381553        7.65351544993883
H          -10.56773385018872        6.01428995905645        5.87304947955752
H          -12.21383637557451        4.32694873061169        5.09250605786576
H          -11.65073209314965        1.93284628414399        5.16462009444037
H           -9.45856756538621        1.18411362917021        5.98745820949056
N           -4.78307304771415        2.10252505722417        4.77400287747028
H           -5.35064284853847        1.36900925334353        5.15874454682967
H           -5.05494762495662        2.09246699044861        3.76657542561895
H           -5.12420756530577        2.97401916049569        5.16304279371255
N           -1.39363425779502        2.83488733599260        2.66420887349330
N           -1.92267641219054        2.30695360429836        3.50914940075728
101
 energy: -169.559690486751 gnorm: 0.019391285473 xtb: 6.5.1 (b24c23e)
N           -2.41504661681236        3.15626880555061        5.88411049299635
Mo          -2.61691498028944        1.40365919770043        4.99669133649393
N           -3.12167534316676        0.38957826078539        6.60379571237477
C           -2.11366244039889        0.08374088998159        7.59394193039570
C           -1.11404258317925        1.22374653967936        7.76011626711848
N           -0.49039915793210        1.59034360778408        6.49421880992586
C           -0.05147674919798        2.97450582944608        6.47400024478022
C           -1.14368775849576        3.82596489292003        5.77195606939489
C            0.51655151349216        0.64945961240003        6.03030703231739
C            0.14905439787297        0.33745834949862        4.56441388629784
N           -1.24574770579519        0.03066209869769        4.59537672102542
H           -0.87009028513702        3.95107117346617        4.71933904723475
H           -1.15957700115938        4.82465485733847        6.22189035611705
H            0.88489836715722        3.06798444356036        5.92147020622501
H            0.11590545633131        3.34215249298608        7.49378273834894
H            0.76105951435633       -0.48254116395581        4.16853302353832
H            0.33015048647830        1.23371404614484        3.95607719566510
H            0.45237647669668       -0.27759259923025        6.60562967421586
H            1.53274816238055        1.04797228459174        6.12312992048958
H           -2.56019384176686       -0.10561801872142        8.58106316643656
H           -1.57996248050843       -0.84079386116299        7.30499636728367
H           -1.66715309330316        2.08859101726716        8.12927375727837
H           -0.35243855568001        0.94498755320417        8.50649095320793
C           -3.28461197216038        3.85008469427522        6.80492800492032
C           -3.82034446440746        5.17821823367005        6.22619291476223
O           -4.86286365200406        4.95228428815135        5.29274222276921
C           -4.63468610266131        5.19615133994432        3.98814946585301
O           -3.58318611401646        5.60448332912491        3.55563446150004
C           -5.87774004578706        4.92884688152217        3.22000870447535
N           -6.74882220082915        4.12038455721476        3.80913505687752
C           -7.92535970503810        3.94297587341985        3.21113263176345
N           -8.34760472567666        4.51866546264488        2.11923601325022
C           -7.47480177555930        5.31579716707432        1.46808982785928
C           -7.86875338611794        5.91889747146086        0.25957357000137
C           -6.98273840361767        6.69827093665482       -0.43298248807480
C           -5.68187171528312        6.90424441360456        0.05035617234031
C           -5.27053280025734        6.34384284964828        1.23026206347546
C           -6.15795657839176        5.54254284491386        1.97100780242674
C           -1.57076440884097       -1.35884461703011        4.47692446189893
C           -1.94690319869940       -1.69069192184162        3.00527796027859
O           -2.25462365756526       -0.51783480760819        2.27645285449726
C           -3.24749440218722        0.26647005958104        2.78218171723062
O           -3.85709213402176       -0.08757271080920        3.82370443648127
C           -3.77606475241069        1.22941564775118        1.82213383938596
N           -5.03092919357121        1.63573413431893        2.08442572680470
C           -5.63732606360520        2.40277662782020        1.18579496506166
N           -5.11910370921497        2.91718225305298        0.10758122106179
C           -3.81246952658009        2.65405521867905       -0.12351558208207
C           -3.18364102868052        3.29042804508123       -1.20575325569346
C           -1.86316291087779        3.04218286245953       -1.47676700493318
C           -1.13807603143332        2.14246060273057       -0.69061304048534
C           -1.72572488190984        1.49896686878899        0.37180197792974
C           -3.07432028669178        1.74232653268732        0.69118842151755
C           -4.31142516375837       -0.38287836360490        6.85090268395931
C           -5.21256946742442        0.19037510197150        7.96809321470965
O           -5.74037707306491        1.46829148749755        7.66297221463915
C           -6.94689855146591        1.49364499015336        7.05406748353199
O           -7.51157327162024        0.47897062002879        6.70343687662204
C           -7.45792205187455        2.87303842963108        6.92165194833557
N           -6.64553725811390        3.83234019730446        7.34935341590280
C           -7.08707511825941        5.08308417641326        7.28298609262459
N           -8.23664600194672        5.49887542753988        6.82651476741933
C           -9.09035028211313        4.55612984134638        6.37645530226592
C          -10.34598253071918        4.95670252040657        5.88228134351371
C          -11.24408755389569        4.01741954485489        5.45287789750476
C          -10.92140238537798        2.65375179064751        5.49757777504835
C           -9.70293835146244        2.23125388578552        5.96343437663520
C           -8.75482185664613        3.16915300706723        6.41333062973487
H           -2.73481401404407        4.11917639005181        7.72253354707023
H           -4.13507979574845        3.22588848999402        7.08993214344438
H           -3.02299268808930        5.73841442435974        5.72343751053839
H           -4.25134243870479        5.78207622249360        7.02859812071452
H           -8.60468602419192        3.25308020899148        3.69576623241061
H           -8.86999056235210        5.73364747860621       -0.09588842688855
H           -7.27969612476129        7.15861620818997       -1.36428137473028
H           -4.99827613280566        7.51535594069381       -0.52058198944585
H           -4.26931893113895        6.49463706562992        1.59971906780566
H           -2.43128988181275       -1.58258001091748        5.11525984864077
H           -0.72868376051183       -1.99816297023860        4.77619696549809
H           -2.80052657330239       -2.37812972186994        2.97304324896227
H           -1.10355994863905       -2.12606684319506        2.46429883946264
H           -6.68379674675391        2.60533777549532        1.37604758929337
H           -3.77144887797821        3.97602686876090       -1.79535824166103
H           -1.37698961695460        3.53981440360715       -2.30380699270584
H           -0.09871815163074        1.95749039589434       -0.91874895008122
H           -1.15558724017142        0.80178553163427        0.96159645684936
H           -4.89606958738514       -0.46061510955520        5.93031938542976
H           -4.05292807688564       -1.40832487477690        7.16606678686685
H           -6.03879139722821       -0.50865818506687        8.14065001782797
H           -4.64217816886385        0.32843564768356        8.88960444781755
H           -6.41907106739187        5.84483960879495        7.66689176758485
H          -10.56871742401416        6.01179603914253        5.86287336426789
H          -12.21064283270744        4.32193162985171        5.07866919915783
H          -11.64554280898455        1.92839629719386        5.15662488376449
H           -9.45656222606527        1.18258014527631        5.98992246643834
N           -4.78758988751046        2.09868272006371        4.76650317913694
H           -5.37819284208936        1.39648124076721        5.21684839583970
H           -5.06446649213038        2.03205211556005        3.75649001588307
H           -5.10650736048084        3.02199264925893        5.10370166018261
N           -1.39621455698787        2.84846214763836        2.67229596462862
N           -1.91596360778159        2.30829715402039        3.51353252529221
101
 energy: -169.560007685742 gnorm: 0.007301121872 xtb: 6.5.1 (b24c23e)
N           -2.41302069040596        3.15934147403847        5.88430060190465
Mo          -2.60969353113260        1.40645533021304        4.99755550152370
N           -3.12037070076145        0.38797390936532        6.60163925934628
C           -2.11380520881981        0.08521109397944        7.59408553796889
C           -1.11413775940019        1.22483033915705        7.76136604833055
N           -0.48904762448160        1.59076816212083        6.49602214320577
C           -0.05075371730378        2.97526080285504        6.47610260385248
C           -1.14206126227235        3.82936943191988        5.77556324759556
C            0.51768456435329        0.64936376445295        6.03225066684140
C            0.15121747084610        0.33673276268733        4.56634641357067
N           -1.24330649718011        0.02873350607481        4.59655618093414
H           -0.86641485292360        3.95758428059925        4.72390548995471
H           -1.15931881317725        4.82662832733278        6.22805702493175
H            0.88568395099566        3.06922036707074        5.92394379830610
H            0.11663397833682        3.34242498479358        7.49605530612607
H            0.76430628961932       -0.48327810282363        4.17161139830375
H            0.33210145711461        1.23273343686535        3.95752991497170
H            0.45289156471729       -0.27732237627526        6.60784729206309
H            1.53389454662946        1.04727020865133        6.12544898555601
H           -2.56002548692393       -0.10371472157344        8.58157233049177
H           -1.57981322838629       -0.83926562442659        7.30612547334623
H           -1.66684843536960        2.09019663057465        8.12969023808017
H           -0.35290673521420        0.94677524477930        8.50830893999413
C           -3.28744914751837        3.84896492847601        6.80260486150327
C           -3.81859682742435        5.17910848919884        6.22500364420200
O           -4.86209920816727        4.95755727176206        5.29233341494105
C           -4.63344419081895        5.20110274124074        3.98816243139947
O           -3.58198589439420        5.60802715907494        3.55486405258441
C           -5.87650922268624        4.93367681384651        3.22014337624903
N           -6.74702745000945        4.12483468659704        3.81017602252135
C           -7.92385914590269        3.94687639342042        3.21318029888935
N           -8.34677619789502        4.52162314878511        2.12098375430671
C           -7.47425838773557        5.31823238774210        1.46865719813301
C           -7.86823858732155        5.91943065644862        0.25935436990730
C           -6.98221508279999        6.69771762624412       -0.43448235753387
C           -5.68145129639577        6.90474545401784        0.04844520711615
C           -5.27002134707585        6.34630725711442        1.22920600629555
C           -6.15747549567786        5.54612918928674        1.97101645604876
C           -1.56835166890669       -1.36053712164978        4.47518411872430
C           -1.94511189165308       -1.69101728151345        3.00355034395365
O           -2.25795471313581       -0.51851820674783        2.27662670158199
C           -3.25171802037834        0.26398101606731        2.78139188267602
O           -3.85854792982824       -0.08530944054844        3.82502770299192
C           -3.78005528742346        1.22662550066668        1.82063906808132
N           -5.03613939294278        1.62802404825484        2.07801036668235
C           -5.63976518150338        2.40163669837448        1.18309862678514
N           -5.11832203702467        2.92132415622982        0.10947904901016
C           -3.81225122742902        2.65511822185438       -0.12193435308413
C           -3.18330219813364        3.29069150904146       -1.20454762484817
C           -1.86396478858062        3.03947970748954       -1.47749567981875
C           -1.13978051334164        2.13923183202316       -0.69099954342019
C           -1.72714753046286        1.49848672664519        0.37272758967055
C           -3.07526789441679        1.74237559318540        0.69246445188937
C           -4.31090269970298       -0.38197571066468        6.85255754199762
C           -5.21181120268200        0.19110299681719        7.97077813848104
O           -5.74121997553767        1.46781453421660        7.66402227151634
C           -6.94733844737078        1.49138644668395        7.05582390030666
O           -7.51345771884854        0.47646038862680        6.70579685747789
C           -7.45871178608111        2.87174940689676        6.92360807250186
N           -6.64722356271467        3.83076048050547        7.35254251912398
C           -7.08814362671058        5.08170671145468        7.28654218239808
N           -8.23700468358690        5.49746110312808        6.82875942425959
C           -9.09038937543635        4.55484007391265        6.37824424530389
C          -10.34525482655825        4.95574993587143        5.88229410156332
C          -11.24284526370093        4.01675648069959        5.45137795117139
C          -10.92059539991188        2.65293996611396        5.49644666648038
C           -9.70300662974960        2.23005459149494        5.96392215411940
C           -8.75519911595656        3.16778308411356        6.41510813048736
H           -2.74422373668725        4.11188032390270        7.72556661551227
H           -4.14000869952901        3.22300002144599        7.07694811179671
H           -3.02026371593944        5.73656255830994        5.72251580342572
H           -4.24576880880725        5.78330933938383        7.02837817813664
H           -8.60256621143209        3.25717676131038        3.69881497379831
H           -8.86931140344344        5.73331820691157       -0.09588527385121
H           -7.27930628114456        7.15620199243533       -1.36659304975880
H           -4.99790092589146        7.51487354115695       -0.52350193530872
H           -4.26871262378325        6.49723767584085        1.59838867052928
H           -2.42819440822544       -1.58763945033990        5.11343214714536
H           -0.72560852151034       -2.00064951450920        4.77158509676392
H           -2.79614781255458       -2.38061623433068        2.97090691534328
H           -1.10128501159266       -2.12226394976051        2.46102442288392
H           -6.68575412384279        2.60522750706059        1.37392047483813
H           -3.77068979797146        3.97747896812581       -1.79309547900536
H           -1.37781892040103        3.53540548597762       -2.30526045713125
H           -0.10116289313550        1.95162381482144       -0.92018492877953
H           -1.15680128059617        0.80234731558251        0.96343358945207
H           -4.89753579727215       -0.45971417153223        5.93346682280733
H           -4.05231416817849       -1.40693926506197        7.16965838568125
H           -6.03731855711916       -0.50858713470232        8.14490405253896
H           -4.64170438122436        0.33092010191426        8.89216408146072
H           -6.42041631341119        5.84291345740951        7.67177303689305
H          -10.56733819267451        6.01095517628111        5.86252485377041
H          -12.20863559229395        4.32149435334054        5.07549103602457
H          -11.64449504874529        1.92797696386785        5.15414465653439
H           -9.45680614525767        1.18136065193605        5.99043504670259
N           -4.78799039047632        2.09488350580746        4.76004270392206
H           -5.38801382968354        1.39149136574019        5.19181629003414
H           -5.06099117529924        2.05630184550417        3.75987214236366
H           -5.10805676820292        3.00161881992370        5.11594814724741
N           -1.40279538929384        2.84345492545268        2.65977948781410
N           -1.92949709170170        2.30920934585738        3.50458909865012
101
 energy: -169.560219196194 gnorm: 0.005626641375 xtb: 6.5.1 (b24c23e)
N           -2.41723277556413        3.15956620336460        5.87976690525524
Mo          -2.61216388046481        1.40639252470014        4.99465381863975
N           -3.12061324068023        0.38804200215162        6.59977279864005
C           -2.10914261856896        0.08475039253228        7.58713263261990
C           -1.11090436131840        1.22563511834246        7.75447097140677
N           -0.48832364925615        1.59561425507289        6.48885067233881
C           -0.05441033920079        2.98152579356389        6.47084683650013
C           -1.14853288753982        3.83362403465593        5.77191830248452
C            0.51983198582340        0.65719076727763        6.02191243179227
C            0.14812297077623        0.33864133078729        4.55836430700071
N           -1.24584625955997        0.02818369162384        4.59320612293473
H           -0.87348025348058        3.96429454264250        4.72046314970001
H           -1.16875798875831        4.83005137121024        6.22596862661963
H            0.88181067791389        3.07970855212306        5.91901720512698
H            0.11146061719793        3.34793531559676        7.49134220714457
H            0.76192820262298       -0.48168275804189        4.16498155145272
H            0.32607050206562        1.23271234857758        3.94576179391995
H            0.46222358947612       -0.26821425840036        6.60068598572964
H            1.53494571929315        1.05973843196209        6.10855535075912
H           -2.55054405494457       -0.10878717103084        8.57601034167619
H           -1.57370537861001       -0.83713176979151        7.29351964999325
H           -1.66384899400481        2.08943636384176        8.12607559466660
H           -0.34793281210255        0.94688484027601        8.49943774347841
C           -3.29290778551280        3.84052648029017        6.80340458828239
C           -3.82647753467095        5.17500266890057        6.23780066249842
O           -4.86633946871108        4.95774664112777        5.30018318930324
C           -4.63351984641618        5.20894309496250        3.99769098507441
O           -3.58243417777540        5.62385093866474        3.57047474006318
C           -5.87289115516303        4.93847010065007        3.22500287007427
N           -6.74441256180353        4.12967687363990        3.81415016100779
C           -7.91982381647759        3.95048772964980        3.21499703643192
N           -8.34078955971509        4.52405867584187        2.12129722940409
C           -7.46653781437964        5.31883270120245        1.46893170630151
C           -7.85723092951929        5.91694749669136        0.25708098596911
C           -6.96879683665534        6.69229018824983       -0.43706815755964
C           -5.66884713050667        6.89939420520697        0.04793559855702
C           -5.26060273831561        6.34417208146160        1.23134724542293
C           -6.15072745583796        5.54743070303416        1.97359430466059
C           -1.56952783699967       -1.36135854289961        4.47224697512514
C           -1.95361687113888       -1.69353043496410        3.00227967581559
O           -2.26124216060084       -0.52007141087167        2.27468773730990
C           -3.25567702901593        0.26206982070119        2.77839788470530
O           -3.86195913955528       -0.08757912373928        3.82165846512762
C           -3.78225571222627        1.22626831591815        1.81810665522235
N           -5.03795922325121        1.62875957191308        2.07360627689442
C           -5.63907345031924        2.40676407038986        1.18037785113665
N           -5.11583113738154        2.92584602986677        0.10741247950988
C           -3.81042450218210        2.65572120514910       -0.12408156670017
C           -3.18017816027914        3.28979879748435       -1.20673353779164
C           -1.86113069805295        3.03636064669389       -1.47914540765262
C           -1.13871121613801        2.13555156863270       -0.69160519007064
C           -1.72751698202960        1.49641858976877        0.37217155285949
C           -3.07546831412989        1.74189558023117        0.69085997643049
C           -4.31108897893168       -0.37952292356971        6.85703843373360
C           -5.20689685992078        0.19668676691430        7.97844615898441
O           -5.73948474302053        1.47198217511157        7.67083288294550
C           -6.95086413402611        1.49287260318257        7.07287546096076
O           -7.52007957654433        0.47646199844067        6.73137641359671
C           -7.46304560335223        2.87304779954773        6.93703379315390
N           -6.65570807224288        3.83309144403715        7.37061857545610
C           -7.09692883091609        5.08371929095275        7.29960849001403
N           -8.24286443280525        5.49788373199620        6.83286516446596
C           -9.09279769647546        4.55391362316530        6.37886089409999
C          -10.34527694388122        4.95325715189060        5.87521751701672
C          -11.23992431260415        4.01304710390799        5.44101562123722
C          -10.91678041476650        2.64949195721260        5.48980986682461
C           -9.70138952065649        2.22817040833411        5.96434026210260
C           -8.75676357212891        3.16712024407346        6.41994785710522
H           -2.75154562956655        4.09498977655690        7.72989638595626
H           -4.14512836955809        3.21052639095180        7.06997844052099
H           -3.02906270981141        5.74074459208069        5.74294170338724
H           -4.25836699522216        5.76914742514589        7.04648949079037
H           -8.59934990135013        3.26134532363744        3.70027140891801
H           -8.85751908823359        5.73044831014344       -0.10012384348119
H           -7.26340043798120        7.14813530354352       -1.37126292930189
H           -4.98325387713216        7.50679604792769       -0.52446815470500
H           -4.25992565998804        6.49474151009858        1.60235729641379
H           -2.42578718961008       -1.59042219708243        5.11495192938445
H           -0.72418438911017       -2.00038021965332        4.76400271077451
H           -2.81059207470466       -2.37643548858806        2.97548196117821
H           -1.11521729394658       -2.13247443890377        2.45709483558160
H           -6.68409980208074        2.61354310475916        1.37233396516901
H           -3.76629863212125        3.97754499836424       -1.79541132427985
H           -1.37383940664679        3.53115041366510       -2.30679956654025
H           -0.10021877767129        1.94624567831308       -0.91994256406840
H           -1.15832971160068        0.79999823978929        0.96370111229416
H           -4.90129015741372       -0.45830748103605        5.94030104003347
H           -4.05246192670382       -1.40404332274523        7.17557524572034
H           -6.03095181046035       -0.50331307102509        8.15855399377875
H           -4.63221923068624        0.33947695661089        8.89666134243804
H           -6.43255228681180        5.84606904117758        7.68853067363420
H          -10.56776868055062        6.00832612743592        5.85260885381166
H          -12.20396401352655        4.31643200448998        5.05948541476045
H          -11.63835689831079        1.92349980394874        5.14472416241600
H           -9.45484654952811        1.17965885150646        5.99384590215119
N           -4.79012497925713        2.09776928562387        4.76180798114336
H           -5.37492504322098        1.40206568765907        5.22026477491668
H           -5.07455133239047        2.02209498574289        3.76041239950592
H           -5.11820164683020        3.00439177944200        5.09286395721032
N           -1.40787386581840        2.84145917243844        2.65365637103976
N           -1.93667827622957        2.30832003589108        3.49913337453502
101
 energy: -169.560468400698 gnorm: 0.006037806884 xtb: 6.5.1 (b24c23e)
N           -2.42447650092824        3.15841218547085        5.87313074099846
Mo          -2.61577989735645        1.40477218984318        4.99056171925003
N           -3.12009503162011        0.38880938810184        6.59862328663004
C           -2.10101831837756        0.08414627480272        7.57777271970599
C           -1.10553722975377        1.22743513218917        7.74456850318590
N           -0.48759177037295        1.60309147402685        6.47798163222295
C           -0.06033936540950        2.99106735561169        6.46245206978410
C           -1.15965980317698        3.83906925099324        5.76587442692310
C            0.52284502982507        0.66934572040541        6.00635821535460
C            0.14402842431780        0.34124666256310        4.54646506683343
N           -1.24888496143681        0.02624860574848        4.58774117161515
H           -0.88655926292402        3.97361913004616        4.71424864236045
H           -1.18460602320333        4.83397282061553        6.22292982458357
H            0.87517880578167        3.09549419795511        5.91059879377397
H            0.10406054066413        3.35645351998995        7.48360672883095
H            0.75951939176471       -0.47938868872420        4.15577085641041
H            0.31719842446276        1.23231188221607        3.92798293323568
H            0.47662329007296       -0.25379227272960        6.59021306858412
H            1.53594154588336        1.07930971097570        6.08289306477817
H           -2.53500903190034       -0.11653607352947        8.56862087913506
H           -1.56337431619498       -0.83359342105734        7.27519806946609
H           -1.65900832232518        2.08878987474499        8.12106704756582
H           -0.33946008812675        0.94816308024956        8.48620642551851
C           -3.30228837124420        3.82639384779862        6.80418091930605
C           -3.83783467299752        5.16809699091956        6.25735956606879
O           -4.87277988090419        4.95962415947649        5.31270179068041
C           -4.63352372992592        5.22339533007597        4.01329406551913
O           -3.58325274121083        5.65059209410025        3.59564610233905
C           -5.86700341179510        4.94882144373240        3.23285160418228
N           -6.74001101471000        4.13998749837068        3.82061372595001
C           -7.91335503262389        3.95909805898694        3.21850832669293
N           -8.33133565432131        4.53057612420799        2.12240081386484
C           -7.45419029648334        5.32181643775958        1.46947428259138
C           -7.83958159060036        5.91396682031463        0.25305230699542
C           -6.94721734656491        6.68379485649950       -0.44233584438653
C           -5.64860676810550        6.89146540698329        0.04587244442510
C           -5.24553696327836        6.34258459788465        1.23410780420306
C           -6.13989783280322        5.55181369502067        1.97766730027092
C           -1.56963018667367       -1.36383095219742        4.46714003160778
C           -1.96518626790703       -1.69804716714381        2.99978807156082
O           -2.26768998209297       -0.52397176943981        2.27126455908338
C           -3.26321995271140        0.25679592064438        2.77356858975658
O           -3.86818094577757       -0.09215310078069        3.81684345184705
C           -3.78777775633330        1.22257523221760        1.81341589007652
N           -5.04335531268089        1.62490836295551        2.06575580036782
C           -5.63934850776247        2.41293808568846        1.17693630393804
N           -5.11203599136074        2.93424739705909        0.10698483642666
C           -3.80806949831885        2.65688651566740       -0.12554193123029
C           -3.17576572356867        3.28860461958604       -1.20849997574212
C           -1.85775306167204        3.03019359223723       -1.48155987465725
C           -1.13828952467215        2.12790495426989       -0.69290516479773
C           -1.72925920686705        1.49161280881226        0.37125605700388
C           -3.07689322508512        1.73972002457608        0.68880393121572
C           -4.31037029389411       -0.37504957842258        6.86509785573978
C           -5.19830644204672        0.20561090818221        7.99146022290461
O           -5.73696069958518        1.47803150197652        7.68172620798261
C           -6.95651085653980        1.49387286308545        7.10080827655690
O           -7.53032140347305        0.47536774420325        6.77333527588022
C           -7.47031783666402        2.87362917026235        6.95897910125508
N           -6.66964865235450        3.83515108143357        7.40042596953956
C           -7.11134040567750        5.08528690261532        7.32250411543424
N           -8.25241643156641        5.49701076958324        6.84153723169798
C           -9.09652937543743        4.55114057314149        6.38091263784404
C          -10.34470713927469        4.94827945700895        5.86425378933816
C          -11.23433598340515        4.00639551959423        5.42363786989534
C          -10.91009254496855        2.64320192067157        5.47826908023246
C           -9.69873970782399        2.22405590798495        5.96489121038451
C           -8.75936030785087        3.16473668530539        6.42814923770008
H           -2.76517061691781        4.06648247536556        7.73728271402175
H           -4.15482142269650        3.19095336560520        7.05723050413253
H           -3.04150144861520        5.74518068013343        5.77406528809929
H           -4.27519885308353        5.74735329474376        7.07402169318383
H           -8.59411030034549        3.27103475004697        3.70357250543497
H           -8.83863412578106        5.72661261215405       -0.10712608999678
H           -7.23780094967132        7.13435854220528       -1.38039039200179
H           -4.95974044630202        7.49388301399277       -0.52790880006051
H           -4.24597480996377        6.49310519430825        1.60807230951830
H           -2.42035848600397       -1.59672226494431        5.11631753114441
H           -0.71994723754158       -2.00080357267684        4.75152607861758
H           -2.82905308341565       -2.37251313070603        2.98156440733953
H           -1.13462636399800       -2.14635496888227        2.45028800302976
H           -6.68333272073710        2.62331467582969        1.36941948604819
H           -3.75971760887806        3.97860110773509       -1.79670495029487
H           -1.36887552981088        3.52234422575620       -2.30974692860585
H           -0.10027951836851        1.93506054391792       -0.92062525707096
H           -1.16165474873106        0.79487126869496        0.96399939147978
H           -4.90639703868047       -0.45449790516496        5.95214416265382
H           -4.05203158059563       -1.39921030986929        7.18501171583298
H           -6.01931957174429       -0.49543500216891        8.18174185474877
H           -4.61621792355611        0.35413842873174        8.90426567576455
H           -6.45234834728885        5.84906334832428        7.71794140561149
H          -10.56762767607238        6.00315418095508        5.83734468750317
H          -12.19512778014605        4.30784006595044        5.03230400249062
H          -11.62780763453022        1.91582408119637        5.12795961648847
H           -9.45188499208060        1.17579825607147        5.99935724263898
N           -4.79639168273340        2.09526127790495        4.75772009558573
H           -5.38127007525274        1.42464471283681        5.25161095829954
H           -5.08244108929702        1.97730499770579        3.75960023218806
H           -5.12158803881050        3.01928513540884        5.04818476201247
N           -1.42313509720278        2.85100315953276        2.64970984637919
N           -1.94551700918573        2.30910763587631        3.49433020359529
101
 energy: -169.560690572508 gnorm: 0.005278808530 xtb: 6.5.1 (b24c23e)
N           -2.43485308154502        3.15563759766040        5.86700435001680
Mo          -2.62158116159515        1.40180901505484        4.98591921982985
N           -3.11772208046908        0.38856694833248        6.59686695095506
C           -2.09134899617569        0.08264621541545        7.56818216650509
C           -1.09934519417719        1.22914832164987        7.73352624905958
N           -0.48840203535611        1.61044796845944        6.46483842922139
C           -0.06851496741572        3.00070651721290        6.45086288723866
C           -1.17472537561886        3.84396990784406        5.75892807886629
C            0.52499850896881        0.68256204299043        5.98807183247972
C            0.13860568657794        0.34510634826661        4.53213739439144
N           -1.25327023255365        0.02522084618219        4.58087467315849
H           -0.90551571688474        3.98348520756470        4.70676362633794
H           -1.20441207925416        4.83698728132539        6.21971876499631
H            0.86502242221513        3.11158190644583        5.89705649872948
H            0.09631408538237        3.36527373692469        7.47222272839831
H            0.75591333798536       -0.47536104453795        4.14368880230660
H            0.30579793618917        1.23325953622403        3.90789831785753
H            0.49196424281156       -0.23826457514809        6.57672243092562
H            1.53535951162427        1.10113723103058        6.05362727198814
H           -2.51821676549015       -0.12487633008468        8.56055536835581
H           -1.55122941109607       -0.83067865750787        7.25725660193484
H           -1.65394512901571        2.08764749003620        8.11476378854833
H           -0.32916601407746        0.95046294089047        8.47112756539721
C           -3.31348525634045        3.81048718120853        6.80632302761042
C           -3.85024121033705        5.15980706489341        6.27997445784430
O           -4.88028390397328        4.96248680612524        5.32775045791775
C           -4.63437972169639        5.24314034835263        4.03256393057055
O           -3.58549410007219        5.68466249019325        3.62637746421217
C           -5.86056613936467        4.96410699652754        3.24214271955696
N           -6.73528232404182        4.15490085843409        3.82771537095407
C           -7.90635726827143        3.97258126684196        3.22232423379360
N           -8.32039034326297        4.54138951626538        2.12321884883817
C           -7.43939639849449        5.32766644230811        1.46951381008659
C           -7.81819183691392        5.91180422250743        0.24710821340442
C           -6.92089450714567        6.67406520292864       -0.45029700986193
C           -5.62408120983984        6.88302166324463        0.04212091393444
C           -5.22773898947961        6.34335355550353        1.23698065913659
C           -6.12710517472461        5.55983068310445        1.98228243234832
C           -1.56974523644936       -1.36613418108970        4.46223582375029
C           -1.97546463728419       -1.70426353516304        2.99774525937051
O           -2.27520065609288       -0.53141918560753        2.26689447581546
C           -3.27136277384002        0.24827413862875        2.76778798638306
O           -3.87411485546681       -0.09856347563866        3.81206831216842
C           -3.79421429655460        1.21528453706455        1.80781490604784
N           -5.05131379983265        1.61374413818132        2.05633439746884
C           -5.64121005304979        2.41331589738169        1.17282895884984
N           -5.10812774379752        2.94272515735371        0.10910128501053
C           -3.80580421072941        2.65828455174515       -0.12492389879729
C           -3.17138561465755        3.28752546541804       -1.20853573673139
C           -1.85521731720059        3.02197681387300       -1.48407573441686
C           -1.13881516029700        2.11758862154439       -0.69498810132983
C           -1.73180027293216        1.48461116639257        0.37010160409894
C           -3.07876639225061        1.73611623805684        0.68697520535815
C           -4.30909475396057       -0.36926528713361        6.87328149594438
C           -5.18683819268342        0.21624816435158        8.00572694822727
O           -5.73333518592750        1.48478142770475        7.69269507667776
C           -6.96186720496430        1.49411866912264        7.13206716944055
O           -7.54147805851772        0.47306854280136        6.82338716626591
C           -7.47861435401465        2.87282608402194        6.98451914997306
N           -6.68520894531472        3.83600878769766        7.43452673268414
C           -7.12805019017351        5.08543170679313        7.35084431343032
N           -8.26361830605525        5.49440595716760        6.85489778020363
C           -9.10038192591597        4.54669829328027        6.38483747366819
C          -10.34273822405884        4.94144891946600        5.85191286039519
C          -11.22571797817608        3.99778949464871        5.40191927058196
C          -10.90055294238707        2.63499053178491        5.46325067790428
C           -9.69472535114854        2.21813230100140        5.96540530822980
C           -8.76207999211666        3.16073209826551        6.43856995232534
H           -2.77979652073457        4.03511838760340        7.74565278015141
H           -4.16645477349085        3.17097465866224        7.04703140392153
H           -3.05471565851360        5.74803079651313        5.80927266749578
H           -4.29264534100046        5.72331985749711        7.10469361074383
H           -8.58890463676081        3.28636626616141        3.70744923277327
H           -8.81585572203722        5.72349091300142       -0.11643754421426
H           -7.20629690152616        7.11727023368333       -1.39354423704213
H           -4.93116751867917        7.47877536369711       -0.53382691643482
H           -4.22986011489638        6.49489866979288        1.61498661343030
H           -2.41518359948112       -1.60221768563713        5.11741112721143
H           -0.71576551448145       -2.00003325468222        4.74066260392811
H           -2.84367596933039       -2.37280659736114        2.98854213491780
H           -1.15167991855549       -2.16015894906739        2.44480898471249
H           -6.68467058816594        2.62631359893556        1.36450187802045
H           -3.75292552935137        3.98046450295720       -1.79570573214454
H           -1.36503367317858        3.51017866404808       -2.31384636894359
H           -0.10165824498235        1.92007804056098       -0.92288696215199
H           -1.16586865892731        0.78704950334133        0.96363814279307
H           -4.91213647683141       -0.44602505593156        5.96473563166948
H           -4.05331891355719       -1.39429132045320        7.19212765735548
H           -6.00361602113247       -0.48613051772602        8.20946206976361
H           -4.59531537244647        0.37271078238647        8.91128616863585
H           -6.47561453147989        5.85033267846221        7.75511164276004
H          -10.56623781373411        5.99606162038979        5.82028726784954
H          -12.18196333817116        4.29716795081616        4.99781401631477
H          -11.61326767856748        1.90621522920654        5.10554535511391
H           -9.44748481282556        1.17019386619798        6.00550175663311
N           -4.80489037218882        2.09502691831843        4.74916279075639
H           -5.39146442723321        1.45153160195230        5.27757735956099
H           -5.09807305792741        1.94519835704423        3.76075652511537
H           -5.11722581719596        3.03226352166754        5.00976144296821
N           -1.44758309344891        2.87041997494325        2.64787846663930
N           -1.95538068036878        2.31157382321783        3.49025249299283
101
 energy: -169.560850287301 gnorm: 0.003939829051 xtb: 6.5.1 (b24c23e)
N           -2.44558774805012        3.15390998990796        5.86412426562368
Mo          -2.62526677551644        1.40112435429606        4.98080601883825
N           -3.11492578924749        0.38765509013598        6.59219804087749
C           -2.08360540540883        0.08061281435730        7.55830721675624
C           -1.09416567586671        1.22970625019192        7.72273083676590
N           -0.48999125997113        1.61579781387809        6.45213046193606
C           -0.07662063830592        3.00810732239776        6.43864534973646
C           -1.18933174093448        3.84821199023762        5.75345755233484
C            0.52590843981323        0.69336621237590        5.97023749493721
C            0.13299639608953        0.34972455993971        4.51745021697204
N           -1.25783443417398        0.02597304480592        4.57413452206355
H           -0.92527216785022        3.99248914600121        4.70062339341452
H           -1.22175170444856        4.83958554024961        6.21727075116702
H            0.85377859579749        3.12419346212750        5.88076602876916
H            0.09102366038399        3.37169619414142        7.45978859020989
H            0.75071874090441       -0.47014531840646        4.12881792302553
H            0.29403428910940        1.23616053920735        3.88932420678534
H            0.50411682362316       -0.22605762712609        6.56142295380601
H            1.53359302782413        1.11913830757338        6.02700054224312
H           -2.50564028260115       -0.13194999818876        8.55137508202604
H           -1.54166468513639       -0.82935812703776        7.24175660902269
H           -1.64988469228321        2.08554729094897        8.10816715341434
H           -0.32003754966939        0.95176735581035        8.45641561951509
C           -3.32258551068010        3.79916809301197        6.81139871797765
C           -3.86237819913936        5.15297088767645        6.30104640389770
O           -4.88744488618549        4.96312117445912        5.34171600077467
C           -4.63683262357187        5.26121296675974        4.05080021992782
O           -3.58996771583735        5.71729301191198        3.65563071458268
C           -5.85611040229697        4.97861214997072        3.25085810332367
N           -6.73289545319929        4.16905162278995        3.83320287838022
C           -7.90147763615823        3.98566365483170        3.22382173241481
N           -8.31074166562559        4.55215192684657        2.12171729745554
C           -7.42550569216902        5.33375399301383        1.46836889841272
C           -7.79744821061714        5.91057244319429        0.24029991902173
C           -6.89515529082357        6.66566219179265       -0.45831942722034
C           -5.60039556514503        6.87592352719175        0.03913603771331
C           -5.21127792032509        6.34521220445061        1.24047114379843
C           -6.11554187309239        5.56806755732779        1.98659667669435
C           -1.57090147247811       -1.36698450064681        4.46054081274693
C           -1.98357615835966       -1.71041852166386        2.99890038017491
O           -2.28240243770410       -0.53987840719555        2.26488112607195
C           -3.27711620912114        0.24190787635265        2.76526170782483
O           -3.87900299936460       -0.10167451267315        3.81122418827875
C           -3.79866541154856        1.20882285781841        1.80485510671250
N           -5.05766644825299        1.60378060404268        2.05124868220146
C           -5.64332799366220        2.40962650056395        1.17081973444504
N           -5.10610671633950        2.94669723323485        0.11230371746552
C           -3.80497952748720        2.65856837539019       -0.12288267353265
C           -3.16893166018459        3.28639472292166       -1.20679648228424
C           -1.85450422971014        3.01489205015289       -1.48486225546885
C           -1.14016269173087        2.10846711157348       -0.69625875744429
C           -1.73439225644975        1.47763887151314        0.36962546895967
C           -3.08068835374225        1.73232383918014        0.68650388173313
C           -4.30823381862703       -0.36419465502848        6.87688842462377
C           -5.17513128193126        0.22535078683173        8.01557998637023
O           -5.72872522310929        1.49038118774347        7.69986560182399
C           -6.96627109560350        1.49406977505444        7.15941123406204
O           -7.55082512383599        0.47056094132703        6.86960943006191
C           -7.48525704909189        2.87137565149715        7.00645917803506
N           -6.69780684415483        3.83617106358524        7.46349705329268
C           -7.14267205634372        5.08470792203256        7.37652514048334
N           -8.27366784866937        5.49131950368904        6.86878264867901
C           -9.10327366381223        4.54213524681497        6.38900907890021
C          -10.33983270015301        4.93462086109766        5.84101981421204
C          -11.21608299755256        3.98927922710473        5.38139633631653
C          -10.89003253896603        2.62692851425024        5.44837197017606
C           -9.68956726330868        2.21221741198878        5.96506362951818
C           -8.76366876982160        3.15666476675942        6.44766706680750
H           -2.78755954228609        4.01454877165277        7.75203966026339
H           -4.17445873398314        3.15747141064947        7.04819370407850
H           -3.06783677054660        5.75141017660214        5.84146512509037
H           -4.31101748154739        5.70288869905155        7.13143287592729
H           -8.58636242948348        3.30142850407692        3.70847096445838
H           -8.79370713559182        5.72149809069531       -0.12680426967120
H           -7.17493928400918        7.10196210130576       -1.40655107711496
H           -4.90338548616396        7.46543553005218       -0.53835623176811
H           -4.21532505930655        6.49831094911320        1.62298645054019
H           -2.41275050100411       -1.60338951094650        5.12000661490015
H           -0.71387629069181       -1.99737407853364        4.73654454338994
H           -2.85388199023364       -2.37598873960764        2.99672372308391
H           -1.16396069337557       -2.17187781515611        2.44464512302965
H           -6.68721521662679        2.62303423525426        1.36010488115667
H           -3.74841110522872        3.98182396307147       -1.79309215006532
H           -1.36367507973762        3.49987072202979       -2.31630043556887
H           -0.10385370294557        1.90728359935179       -0.92500182751595
H           -1.16986800966448        0.77871124538008        0.96302372825871
H           -4.91767318737123       -0.43651991487856        5.97215578282428
H           -4.05612252747590       -1.39092533517471        7.19278343891002
H           -5.98790313982477       -0.47755644554630        8.23328579911859
H           -4.57382668506792        0.38964850950769        8.91341754489719
H           -6.49624451395424        5.85056366396428        7.78871707073542
H          -10.56433555788745        5.98888595564581        5.80547038576635
H          -12.16773959925343        4.28683267862934        4.96517736776645
H          -11.59768477988469        1.89684165567845        5.08326223728250
H           -9.44174021097726        1.16461007697922        6.01001406936551
N           -4.81244521310155        2.09353803358920        4.74677553765845
H           -5.39897596395265        1.47357073247182        5.29834471134874
H           -5.10921527625713        1.92061517220377        3.76579228356610
H           -5.11127150815596        3.04314471619720        4.98312661967612
N           -1.47328402829696        2.88321772227849        2.64086503713307
N           -1.96954804418400        2.31466419602489        3.48265704301320
101
 energy: -169.560999316471 gnorm: 0.004074844640 xtb: 6.5.1 (b24c23e)
N           -2.45710991469801        3.15276551512816        5.86217726660064
Mo          -2.63249929568914        1.40046036336369        4.97580410165396
N           -3.11263032498270        0.38633079660419        6.58785013477428
C           -2.07655566110766        0.07837945586289        7.54884957836213
C           -1.08912870420055        1.22993491241519        7.71087099453697
N           -0.49276128335459        1.62046326998829        6.43787847566401
C           -0.08461713555389        3.01438572835102        6.42445402325214
C           -1.20408045025071        3.85208053621877        5.74794844069648
C            0.52531989546214        0.70319921232718        5.95084571791810
C            0.12607713312668        0.35618049588824        4.50071702133981
N           -1.26371189664655        0.02944002590194        4.56531292088554
H           -0.94642492145189        4.00134302798049        4.69425982844203
H           -1.23756874633210        4.84174481129632        6.21503381124504
H            0.84148082911954        3.13465606955677        5.86043988915469
H            0.08840016323292        3.37646376224656        7.44517951719302
H            0.74347234607317       -0.46269843054385        4.11002139787832
H            0.28097570087995        1.24195146429072        3.87041058356795
H            0.51297493074767       -0.21554059777256        6.54266441475318
H            1.53037232652335        1.13493684411177        6.00084281331789
H           -2.49388567216841       -0.13827713698070        8.54273539885141
H           -1.53353079499291       -0.82883001481388        7.22735591345704
H           -1.64546056865809        2.08313073919782        8.10106733217686
H           -0.31022580722070        0.95283392867974        8.43970575377750
C           -3.32995719132791        3.79070085190672        6.81817707171675
C           -3.87500473093625        5.14693071614530        6.32183390100495
O           -4.89456187832188        4.96214803749773        5.35545888686722
C           -4.64118859670889        5.28044782392615        4.06962310226443
O           -3.59747488266840        5.75279099746771        3.68590239053899
C           -5.85323975590349        4.99446951693360        3.25993924130986
N           -6.73279856797756        4.18479419861953        3.83790692020689
C           -7.89811101249018        4.00003099129682        3.22306781479066
N           -8.30104387923919        4.56383859651005        2.11727086187619
C           -7.41073657273183        5.34078764598029        1.46561934419426
C           -7.77442848363764        5.90992693315112        0.23143066062573
C           -6.86643748893624        6.65770943606034       -0.46737364592346
C           -5.57446467858548        6.86971882264158        0.03689465302307
C           -5.19410882223355        6.34858444921601        1.24519770842768
C           -6.10390771303417        5.57768653857405        1.99104320977221
C           -1.57303379017725       -1.36551691145568        4.46010876865429
C           -1.98933250779931       -1.71717878889465        3.00167860197249
O           -2.29060436804950       -0.55084773060065        2.26288949398828
C           -3.28250940520224        0.23464527203672        2.76369169503605
O           -3.88381392694627       -0.10529734663438        3.81179756709894
C           -3.80381123345186        1.20056508443021        1.80290288283143
N           -5.06470126976436        1.59255053256025        2.04837518231220
C           -5.64719985962327        2.40196376222138        1.17031360961388
N           -5.10673534878952        2.94672943629042        0.11674491805137
C           -3.80660897014240        2.65704150200447       -0.11950551144313
C           -3.16883672303160        3.28493784746041       -1.20274128767476
C           -1.85621764619742        3.00800862950026       -1.48342458045799
C           -1.14360154647893        2.09871215928350       -0.69652554575227
C           -1.73878559465402        1.46882183350729        0.36948621043121
C           -3.08444264424812        1.72663400033638        0.68686901428210
C           -4.30777360521227       -0.36005817262376        6.87906140649931
C           -5.16307632169053        0.23330952513215        8.02378155658865
O           -5.72377980249817        1.49469725416914        7.70523805291760
C           -6.97040721734197        1.49308042193400        7.18599688422308
O           -7.56016928222375        0.46701180573449        6.91767159461205
C           -7.49096629552282        2.86898413119238        7.02766128829027
N           -6.70928941742897        3.83534336423807        7.49160338032508
C           -7.15691380186496        5.08284374903465        7.40269235098956
N           -8.28363021149679        5.48723141992387        6.88445847850868
C           -9.10539315198109        4.53675208139229        6.39382026280767
C          -10.33549164211638        4.92683504421885        5.83018764725733
C          -11.20398760606274        3.97972138200581        5.35942545451298
C          -10.87681207441826        2.61791186896957        5.43135440390950
C           -9.68220801322668        2.20546361835867        5.96315412228045
C           -8.76405272460902        3.15190641973252        6.45635557599516
H           -2.78969083422454        4.00093581387329        7.75665766887053
H           -4.17958775473918        3.14735736896412        7.05624876324415
H           -3.08231651473051        5.75617886162030        5.87334376717707
H           -4.33121864980289        5.68340864931195        7.15661502572251
H           -8.58592077535035        3.31779244055354        3.70640819697487
H           -8.76882983199994        5.71976096984173       -0.14022911024404
H           -7.13932024832254        7.08671090385987       -1.42095944460938
H           -4.87277623714017        7.45295884234214       -0.54127657973319
H           -4.20065237070321        6.50394640486960        1.63342271915168
H           -2.41237921276034       -1.60019263384364        5.12288448430649
H           -0.71346808779104       -1.99146313898623        4.73695975994626
H           -2.85901302697078       -2.38318081596179        3.00549477993977
H           -1.17126705789420       -2.18159648649078        2.44810041351686
H           -6.69200645672352        2.61492986429920        1.35652131591062
H           -3.74604652010897        3.98338428772055       -1.78768465578937
H           -1.36497543917525        3.49088571994460       -2.31599952265623
H           -0.10820663126279        1.89439412677347       -0.92673627712066
H           -1.17571147607674        0.76796112651076        0.96209234015906
H           -4.92313024358778       -0.42629968256936        5.97776949983100
H           -4.05938633353641       -1.38903519979988        7.19017909615528
H           -5.97130449352984       -0.46975510380497        8.25647203284904
H           -4.55137782613386        0.40619157577158        8.91289371580354
H           -6.51677868851796        5.84955882352110        7.82310289325948
H          -10.56151094670594        5.98062661991828        5.79113637568566
H          -12.15038173321754        4.27550150761926        4.93026038096879
H          -11.57864523479097        1.88649555652000        5.05774293029401
H           -9.43338281587351        1.15827072573905        6.01242027104708
N           -4.81901103790698        2.09504678360896        4.74305231809149
H           -5.40249696430237        1.49519266079377        5.32016158963488
H           -5.13088027724297        1.90485845052489        3.77187686509184
H           -5.10017118749002        3.05043905779673        4.96626684368213
N           -1.49575901427281        2.89580000960243        2.63687717528667
N           -1.98436477795356        2.31985756884534        3.47796714891731
101
 energy: -169.561134015399 gnorm: 0.004310348732 xtb: 6.5.1 (b24c23e)
N           -2.46733706559895        3.15385606619763        5.86138675922652
Mo          -2.63901556367515        1.40212363997463        4.97028203369844
N           -3.11116676221703        0.38558007869818        6.58254708867219
C           -2.07081863597317        0.07713368993224        7.53887050747636
C           -1.08438441663475        1.23029269234472        7.69835759410599
N           -0.49540275613347        1.62458980087806        6.42317534403695
C           -0.09111647598793        3.01971250822603        6.40954979558781
C           -1.21671643268171        3.85677793571504        5.74307661469482
C            0.52408638126506        0.71144490559510        5.93107008576239
C            0.11867992882852        0.36373626815761        4.48294406499386
N           -1.26979285284983        0.03411481712978        4.55569113470885
H           -0.96582486646647        4.01111373864312        4.68855333741196
H           -1.25005166305025        4.84467256651287        6.21374676109651
H            0.83007839444513        3.14302855193323        5.83825006970053
H            0.08925166010194        3.37976125225827        7.42975009566072
H            0.73526916702338       -0.45360052924837        4.08812543668780
H            0.26731498483241        1.25002124970543        3.85198530009956
H            0.51849782790824       -0.20748236648364        6.52203735140686
H            1.52711501183653        1.14747967775841        5.97635357515446
H           -2.48353007949758       -0.14245851743915        8.53394991371619
H           -1.52763851876402       -0.82827707451541        7.21345225525323
H           -1.64028976889488        2.08130497334314        8.09371590134153
H           -0.30083979314866        0.95317398077748        8.42210373091718
C           -3.33500972524799        3.78570307627418        6.82649768877655
C           -3.88830840436829        5.14221194007005        6.34144144076058
O           -4.90139242180603        4.95838516896508        5.36796198882678
C           -4.64737028219626        5.29885718885521        4.08778198829801
O           -3.60800030197499        5.78987816847111        3.71566529542189
C           -5.85211875784282        5.00934541882287        3.26869947895387
N           -6.73534694496123        4.20008010434167        3.84147987376408
C           -7.89645850947382        4.01359455650753        3.21949909048103
N           -8.29154162243762        4.57442185769487        2.10929638242835
C           -7.39558813044561        5.34740285662015        1.46093826063373
C           -7.74965735187354        5.90924208559121        0.22057111664961
C           -6.83548719289469        6.65068914134626       -0.47663660720595
C           -5.54715192785236        6.86481852423695        0.03633860213115
C           -5.17685244369316        6.35248224524059        1.25139918971477
C           -6.09270642625368        5.58695753131791        1.99525177954625
C           -1.57576192264095       -1.36267447420155        4.46066917339588
C           -1.99377245062883       -1.72409274155379        3.00569934620466
O           -2.30115788171159       -0.56292862447897        2.26172119070530
C           -3.28878542573580        0.22724184268884        2.76460761107338
O           -3.88914260556432       -0.10884914504953        3.81536466598314
C           -3.81039753049521        1.19224522594784        1.80371932113859
N           -5.07212172815918        1.58358266915388        2.04942105511419
C           -5.65305342172654        2.39369096888664        1.17247925853891
N           -5.11103083552430        2.94286370955319        0.12173020266139
C           -3.81155430895790        2.65328994722132       -0.11508370515451
C           -3.17200814148397        3.28278075255245       -1.19656082993681
C           -1.86079189067590        3.00212227770895       -1.47901456916821
C           -1.14973632796157        2.08913395140760       -0.69475410255443
C           -1.74568301045350        1.45893813114181        0.37051721535493
C           -3.09085294448677        1.71943482442590        0.68892076766482
C           -4.30733226471284       -0.35711547554508        6.87961286618779
C           -5.15160181243296        0.23908540241022        8.03006576268194
O           -5.71874660760620        1.49701124506733        7.70878382801388
C           -6.97458332156988        1.49108572361087        7.21140699000557
O           -7.56970026488856        0.46276065125810        6.96572074352386
C           -7.49540053898218        2.86596061938882        7.04747894751165
N           -6.71931315308646        3.83369115510977        7.51833998679111
C           -7.16993071286779        5.08013367959879        7.42768041542382
N           -8.29279561763590        5.48253884867512        6.89990404137784
C           -9.10652637099389        4.53092788253403        6.39819254546699
C          -10.33011346940470        4.91853321539814        5.81948708001415
C          -11.19028102253293        3.96961591477370        5.33696101202799
C          -10.86144477697433        2.60843817835049        5.41254589736765
C           -9.67268516285469        2.19834882920810        5.95889123465098
C           -8.76296518297228        3.14681735632829        6.46357227141649
H           -2.78691501613384        3.99489499620109        7.76044382509238
H           -4.18093537348938        3.13942283958142        7.06937314227772
H           -3.09868076551483        5.76349880524893        5.90394580239110
H           -4.35396541268602        5.66521907860540        7.17953064154194
H           -8.58772295965669        3.33313301489896        3.70042446466773
H           -8.74157121008806        5.71747450115191       -0.15697080232609
H           -7.10031852368028        7.07286848201808       -1.43547272353058
H           -4.84033085457737        7.44270134467514       -0.54085730877248
H           -4.18644191244907        6.51046130624511        1.64645263163120
H           -2.41340193198303       -1.59432172696655        5.12623291035993
H           -0.71396017882606       -1.98397179160399        4.74034762350390
H           -2.86076800250899       -2.39351731571379        3.01449033731636
H           -1.17506357876953       -2.18868427091051        2.45343739579621
H           -6.69863744997573        2.60670081981408        1.35629024278076
H           -3.74688112107417        3.98460118584966       -1.77976356759796
H           -1.36900669844126        3.48507219089865       -2.31130658839071
H           -0.11516260798629        1.88261581481489       -0.92670982878537
H           -1.18407563540566        0.75585535140982        0.96191939815788
H           -4.92804035637416       -0.41829459063135        5.98153006166221
H           -4.06145325901326       -1.38796585534253        7.18627811766736
H           -5.95526326471358       -0.46370088479484        8.27749876809308
H           -4.52980156020053        0.42036946263222        8.91026528273372
H           -6.53611418406869        5.84774549331655        7.85607067084900
H          -10.55817582718830        5.97174661654066        5.77774160989919
H          -12.13123889259471        4.26369571628373        4.89516285534944
H          -11.55697080807814        1.87568293690054        5.02990029690219
H           -9.42232895640370        1.15166127675996        6.01144340392309
N           -4.82459176546414        2.09722380962800        4.74570943645292
H           -5.40563578667905        1.51655922019313        5.34130375199740
H           -5.14383019508083        1.89143340728403        3.78045929371424
H           -5.09389120299692        3.06127594620137        4.95032423791658
N           -1.51666455763250        2.90230474095767        2.62912301038125
N           -2.00100351584434        2.32508095579913        3.47172477254021
101
 energy: -169.561263453183 gnorm: 0.004204570636 xtb: 6.5.1 (b24c23e)
N           -2.47442253758314        3.15677949149866        5.86104540448543
Mo          -2.64478736244708        1.40487278382792        4.96630458769021
N           -3.11070178526747        0.38597011039107        6.57896473797531
C           -2.06627585340094        0.07795136570348        7.53070218697805
C           -1.07979519204614        1.23185701626434        7.68669718283969
N           -0.49715142088123        1.62858943579254        6.40944117964815
C           -0.09454426404420        3.02424782057507        6.39506126921900
C           -1.22545696348497        3.86198900830500        5.73856328687442
C            0.52246122262761        0.71764986094627        5.91281467986830
C            0.11165153850719        0.37167125290913        4.46584943100050
N           -1.27545408340379        0.03940663542130        4.54573524125404
H           -0.98099436535790        4.02094746813161        4.68323659538219
H           -1.25795825824096        4.84817050965717        6.21300527791642
H            0.82174867402569        3.14886547515466        5.81627005406621
H            0.09425465420396        3.38240465598398        7.41451929505802
H            0.72764335128250       -0.44358603578122        4.06568101324233
H            0.25468581441342        1.25961857905629        3.83595040468183
H            0.51980314789477       -0.20228904191577        6.50191742020151
H            1.52466666501946        1.15535268368612        5.95591515251790
H           -2.47438650815253       -0.14280819832677        8.52751563805430
H           -1.52384026996380       -0.82685912076336        7.20271968941086
H           -1.63405542998591        2.08164071031065        8.08673599014658
H           -0.29228563847711        0.95393926811714        8.40571012491535
C           -3.33719319026998        3.78360663053603        6.83426529127228
C           -3.90032952572113        5.13899929053419        6.35763160670691
O           -4.90706839060864        4.95355685399748        5.37798486178202
C           -4.65478778705055        5.31647473413685        4.10377229373348
O           -3.62083179483586        5.82675860058307        3.74244060711314
C           -5.85247986036683        5.02307405793897        3.27618509246737
N           -6.73994467069212        4.21470001817243        3.84373011758389
C           -7.89609892671234        4.02604664434776        3.21338815550460
N           -8.28236483280464        4.58327795088465        2.09811282441401
C           -7.38073620127805        5.35319584012443        1.45405498669292
C           -7.72428128062562        5.90838299625239        0.20773756535112
C           -6.80393958330948        6.64526605688627       -0.48599706723455
C           -5.52005913509957        6.86214137785156        0.03708944220418
C           -5.16047714154156        6.35712388860711        1.25824486232638
C           -6.08251162684296        5.59560427061956        1.99839540338186
C           -1.57832584979965       -1.35873924153798        4.46095744439484
C           -1.99674672622804       -1.73035247774026        3.00946202353571
O           -2.31528457043219       -0.57495585271902        2.26090255537356
C           -3.29790066793428        0.21941289949214        2.76715030066294
O           -3.89595681960468       -0.11168783927477        3.82108536536358
C           -3.82010069346422        1.18401875420381        1.80660874011533
N           -5.08147438657334        1.57640188815962        2.05321994143562
C           -5.66202806913364        2.38632175007599        1.17679296511127
N           -5.11956834466579        2.93669680989717        0.12682297223907
C           -3.82038177783429        2.64769558027077       -0.11006544495345
C           -3.17892353481896        3.28023102799797       -1.18868850285451
C           -1.86843501012633        2.99785616737735       -1.47175328004845
C           -1.15905780374532        2.08039335379632       -0.69081346795613
C           -1.75589838764354        1.44875217076654        0.37271122487604
C           -3.10080850293095        1.71103072832127        0.69213449602663
C           -4.30637506864175       -0.35575904409843        6.88054921419099
C           -5.14223960636251        0.24190135575543        8.03544018509812
O           -5.71505708389006        1.49666726558873        7.71174145451289
C           -6.97879299226113        1.48766335205472        7.23470802743539
O           -7.57904553352869        0.45809960888693        7.01019586760624
C           -7.49836746251574        2.86228916192337        7.06467659772167
N           -6.72772025458950        3.83082766384834        7.54267205405793
C           -7.18092326927718        5.07636560002333        7.45023888726429
N           -8.30028590395313        5.47718955301451        6.91379459257374
C           -9.10632777377667        4.52482346802462        6.40139024955101
C          -10.32393371646265        4.91016541275249        5.80929682541079
C          -11.17568790487566        3.95967424180794        5.31500982149565
C          -10.84456851239512        2.59913220426270        5.39223974834195
C           -9.66127944355570        2.19122554705272        5.95154989005313
C           -8.76022767377025        3.14148740785053        6.46820577992064
H           -2.78155424676534        3.99430924627495        7.76347258709815
H           -4.17852174608664        3.13297512961307        7.08250532222106
H           -3.11476073096194        5.77169394673425        5.92982287454908
H           -4.37500225705922        5.64970816248424        7.19811721231749
H           -8.59109487650703        3.34720359096363        3.69117597312406
H           -8.71305053722645        5.71436717533735       -0.17687433506428
H           -7.06008564323992        7.06154060004271       -1.44964007871392
H           -4.80802753114286        7.43632832132788       -0.53723714311033
H           -4.17363668153890        6.51804346715310        1.66098766387224
H           -2.41496225042452       -1.58705067234315        5.12872069691466
H           -0.71472709897258       -1.97601141829926        4.74442274312267
H           -2.85811275398112       -2.40724019605799        3.02245381519940
H           -1.17503537772987       -2.19073179279465        2.45795220701847
H           -6.70790228730082        2.59978943035156        1.35944895725455
H           -3.75165428462079        3.98569870020912       -1.76957698355094
H           -1.37562632365761        3.48319396617749       -2.30199969010995
H           -0.12511721895752        1.87248579446811       -0.92431909035962
H           -1.19577825718628        0.74334848581765        0.96276318356467
H           -4.93125754260463       -0.41388450107710        5.98519504100946
H           -4.06075360766612       -1.38759784591530        7.18394959991183
H           -5.94152493687789       -0.46081294248905        8.29479176089028
H           -4.51247529776573        0.43027128944833        8.90801666570388
H           -6.55289268504706        5.84474724872146        7.88574877535303
H          -10.55437702559740        5.96276562571920        5.76619064547881
H          -12.11149960721849        4.25225522269157        4.86189314838891
H          -11.53362594183605        1.86525099834616        5.00023991423954
H           -9.40888128303028        1.14510796763677        6.00584397825126
N           -4.82853875849329        2.09899128507661        4.74873778139203
H           -5.40704852701660        1.53270692143455        5.36066771110407
H           -5.15921070378124        1.88401331925731        3.78915641871928
H           -5.08858253134160        3.06635524133060        4.94232439897076
N           -1.53438160643780        2.90622388003971        2.62156463974862
N           -2.01501449455931        2.33016007802723        3.46743890053063
101
 energy: -169.561398492998 gnorm: 0.004220039357 xtb: 6.5.1 (b24c23e)
N           -2.47862111753671        3.16068994416128        5.86098263918198
Mo          -2.65070491952768        1.40850395371977        4.96387939945376
N           -3.10996701014508        0.38749767408193        6.57782572119428
C           -2.06161531224326        0.08118217390272        7.52518464799001
C           -1.07441653398223        1.23531004849867        7.67616256389334
N           -0.49798071198938        1.63277023857010        6.39631184257414
C           -0.09517732911865        3.02843623828782        6.38040152084042
C           -1.23108444354506        3.86768862826897        5.73394142727680
C            0.52054581036812        0.72228555897958        5.89574048719593
C            0.10447237889835        0.37962597276935        4.44950008670438
N           -1.28139311502930        0.04470530919436        4.53560808153771
H           -0.99287157449345        4.03085561585935        4.67778995322625
H           -1.26241809012381        4.85219011079196        6.21223745459724
H            0.81624043426160        3.15296009390417        5.79396828679052
H            0.10283242673661        3.38514940709800        7.39874949125320
H            0.72030732790945       -0.43308190709624        4.04347909210450
H            0.24254985170245        1.26992136968412        3.82177466398836
H            0.51776667415728       -0.19918200128616        6.48266595128613
H            1.52319368117745        1.15925578603281        5.93823647788685
H           -2.46508813385845       -0.13872664503528        8.52426778290019
H           -1.52050238937910       -0.82409461199828        7.19619281115415
H           -1.62610664316454        2.08488821368984        8.07991050075397
H           -0.28332153969474        0.95648854170850        8.39081729810975
C           -3.33728375640147        3.78262989483693        6.84113810243130
C           -3.91118091247910        5.13604877448825        6.37122273654597
O           -4.91177794501607        4.94726788589208        5.38616471875848
C           -4.66309025959811        5.33360416214945        4.11842946382886
O           -3.63577447992806        5.86472215197764        3.76792575631681
C           -5.85360763603996        5.03615593500808        3.28250553422361
N           -6.74571441909585        4.22899397280283        3.84467200880967
C           -7.89612892057225        4.03789122587677        3.20481021511329
N           -8.27264925659738        4.59078723351456        2.08388560487549
C           -7.36530112997981        5.35819337322825        1.44483250579104
C           -7.69716984421391        5.90698022411197        0.19252772371501
C           -6.77065988649602        6.64107588428309       -0.49585337052891
C           -5.49220941784525        6.86164405711715        0.03886492361976
C           -5.14412975720049        6.36266319727640        1.26567125338907
C           -6.07254761591488        5.60384961479929        2.00048707849127
C           -1.58089239273024       -1.35440717648986        4.45978432081466
C           -1.99865609122753       -1.73610885145581        3.01156693961474
O           -2.33339584090854       -0.58688157757927        2.25953653654124
C           -3.31068876467185        0.20986776682298        2.77082114843112
O           -3.90421621674838       -0.11630231320656        3.82832934563741
C           -3.83368893295771        1.17551104798295        1.81152401739806
N           -5.09366137296867        1.57015823692813        2.05959820296237
C           -5.67464660619522        2.38015299828094        1.18347045842395
N           -5.13241740121595        2.92955692454618        0.13294806558296
C           -3.83321744643116        2.64098473298937       -0.10374260719661
C           -3.18997156205857        3.27746181513569       -1.17894351460057
C           -1.87951169128157        2.99519061954657       -1.46172796911548
C           -1.17196307272629        2.07280396054371       -0.68457319628126
C           -1.76991529192899        1.43867560372480        0.37639810543387
C           -3.11470424589834        1.70178873996162        0.69675461396562
C           -4.30370223715841       -0.35574276047571        6.88347641659403
C           -5.13447807800303        0.24233414708391        8.04126710690107
O           -5.71213592403069        1.49412029294961        7.71444869989860
C           -6.98291471473412        1.48280957713037        7.25720218223007
O           -7.58976365001167        0.45277141561070        7.05480980261021
C           -7.50042687509127        2.85782028912332        7.08046734090749
N           -6.73547732160381        3.82674987346628        7.56601085940735
C           -7.19054172992060        5.07157811084299        7.47107057917912
N           -8.30647837054485        5.47093336891018        6.92637896350378
C           -9.10491270401747        4.51808208451440        6.40338001082805
C          -10.31698568500233        4.90139667871408        5.79898753023864
C          -11.16000432305278        3.94962544569394        5.29240873510768
C          -10.82574586571714        2.58973326882632        5.36918826565529
C           -9.64776853702217        2.18379753324289        5.94064411317263
C           -8.75599393257247        3.13553312082470        6.47058014821721
H           -2.77587602748256        3.99601470261847        7.76642453574691
H           -4.17334366499072        3.12656473859584        7.09370259459285
H           -3.13033552827551        5.77963088211376        5.95207997820625
H           -4.39415219613557        5.63513094964757        7.21374866862472
H           -8.59530063775928        3.36079372766339        3.67893245768685
H           -8.68194628575760        5.70987549306618       -0.20067674634541
H           -7.01739203798817        7.05211606381539       -1.46407747296234
H           -4.77483999973209        7.43376643112795       -0.53078729071179
H           -4.16146745446735        6.52683578906214        1.67704144759892
H           -2.41677390318329       -1.58020389428829        5.12931524212162
H           -0.71576727317722       -1.96835328086205        4.74689800032457
H           -2.85121504692453       -2.42443822657154        3.02835215893588
H           -1.17211608856048       -2.18760042237471        2.45939936036703
H           -6.71999847058583        2.59507541501046        1.36696509681309
H           -3.76107654671659        3.98646567135896       -1.75709492760998
H           -1.38516397879253        3.48472382566007       -2.28850121260757
H           -0.13843167714082        1.86416098700450       -0.91918739615941
H           -1.21128009617586        0.73066396423944        0.96475257989593
H           -4.93183605734340       -0.41370337199701        5.99051272789905
H           -4.05595800282311       -1.38743739974076        7.18554148100321
H           -5.92984784677553       -0.46081346399037        8.30937516587184
H           -4.49924276316075        0.43664846461369        8.90807478374305
H           -6.56817653133366        5.84061073967770        7.91362331535887
H          -10.55006335290644        5.95338815856021        5.75568087279383
H          -12.09097298865679        4.24081904878186        4.82892214789120
H          -11.50790415745297        1.85499515117267        4.96688869594382
H           -9.39269395647964        1.13832084821343        5.99492036363380
N           -4.83264172028409        2.10133457153048        4.75391091275297
H           -5.40916874193519        1.54635220847695        5.37687829739621
H           -5.17050367571568        1.88013489649967        3.79795580977896
H           -5.08799604009108        3.07214151311047        4.93659013467447
N           -1.55099401801921        2.90815090758197        2.61379680041442
N           -2.02879764868043        2.33563782523532        3.46464746736937
101
 energy: -169.561528190540 gnorm: 0.003968634956 xtb: 6.5.1 (b24c23e)
N           -2.48109482862064        3.16499135740747        5.86053110227398
Mo          -2.65498274452279        1.41270078313154        4.96308972459346
N           -3.10824486129315        0.39029532854167        6.57870192374084
C           -2.05583985548150        0.08682729200284        7.52189416870244
C           -1.06752559598966        1.24091835132286        7.66655024218731
N           -0.49742766380346        1.63758324729691        6.38351829058358
C           -0.09403863146887        3.03320037312990        6.36492209596095
C           -1.23525331498591        3.87391595843552        5.72849209766055
C            0.51887831246888        0.72636436528563        5.87889114378922
C            0.09738119590612        0.38706993695984        4.43337063730231
N           -1.28741387156581        0.04937471785864        4.52554686693993
H           -1.00336453677572        4.04083825627067        4.67144936693303
H           -1.26549308052971        4.85682403746854        6.21034380112196
H            0.81245907927149        3.15705111707065        5.77070104893284
H            0.11331244108378        3.38928236334139        7.38168964062563
H            0.71308967538816       -0.42309575478926        4.02172534320041
H            0.23071423567661        1.27966654797959        3.80778853267848
H            0.51467164499272       -0.19666866133657        6.46408646128831
H            1.52292831456154        1.16104857582743        5.92073222866321
H           -2.45462653158788       -0.13051065503761        8.52365742967578
H           -1.51627490373333       -0.81969801252110        7.19323879056572
H           -1.61622124537549        2.09111331763029        8.07289720150045
H           -0.27298783425476        0.96169187142524        8.37720253593861
C           -3.33666164830879        3.78085212514265        6.84714672488439
C           -3.92158785980244        5.13237193494113        6.38423214371876
O           -4.91612996221920        4.94021111979473        5.39375840139055
C           -4.67169731195693        5.35138731005118        4.13295149936550
O           -3.65186890093928        5.90503697858801        3.79440740729157
C           -5.85427782546698        5.04909584615034        3.28798244311419
N           -6.75133916395701        4.24330029657596        3.84473949780588
C           -7.89540827071076        4.04961947649651        3.19452107150818
N           -8.26139049447971        4.59735164705363        2.06740516856521
C           -7.34818458314908        5.36225992539410        1.43353808242218
C           -7.66734492563646        5.90462365761045        0.17511209878325
C           -6.73472716869464        6.63740364791601       -0.50649472556299
C           -5.46257173118037        6.86256332184190        0.04098028465980
C           -5.12661691461798        6.36864892290184        1.27320111989267
C           -6.06157773507191        5.61161335641094        2.00151252818105
C           -1.58380145062659       -1.35040671150397        4.45720167446267
C           -2.00183230184106       -1.74113036112487        3.01207815361551
O           -2.35545814388252       -0.59784976593131        2.25824632910958
C           -3.32710752337747        0.20017644209734        2.77556860451140
O           -3.91450945065284       -0.12052251921115        3.83700018085585
C           -3.85042690836236        1.16807672588337        1.81813015799917
N           -5.10829959219273        1.56592523676970        2.06836046543257
C           -5.69020741722263        2.37618710163496        1.19223270281001
N           -5.14874499381168        2.92287733088832        0.14011860782356
C           -3.84933436053432        2.63424494304675       -0.09646785340729
C           -3.20469279132758        3.27480002472017       -1.16828189417142
C           -1.89355769972538        2.99428718265636       -1.44991102213936
C           -1.18774097114438        2.06740868791058       -0.67643609464010
C           -1.78704300851642        1.42985416074961        0.38143911037954
C           -3.13179367881668        1.69297862715666        0.70235100781337
C           -4.29884844936730       -0.35642704176349        6.88881773988483
C           -5.12760071812133        0.24135938715066        8.04831418230523
O           -5.70967688485776        1.49036620270595        7.71818587972733
C           -6.98752783368742        1.47739999681459        7.28153148650507
O           -7.60158227973549        0.44807952016393        7.10066068220071
C           -7.50229394893764        2.85306545811895        7.09617233535523
N           -6.74386535020299        3.82224646064410        7.59047041240072
C           -7.20005385868093        5.06654482596940        7.49151609837655
N           -8.31207789777218        5.46426630820243        6.93735281712818
C           -9.10261310858351        4.51092820339445        6.40345513320351
C          -10.30958486072712        4.89227276723910        5.78743032297584
C          -11.14348434817252        3.93939244796593        5.26810044032994
C          -10.80500966176013        2.58024473762130        5.34270497899513
C           -9.63218213651188        2.17624652529206        5.92589918347960
C           -8.75050344629735        3.12920717128757        6.47054771158629
H           -2.77143824544779        3.99628866301763        7.76982912724749
H           -4.16709213596198        3.11859784842851        7.10212285197045
H           -3.14571852564611        5.78706451576690        5.97338790340892
H           -4.41249965140508        5.61952858037940        7.22930174675553
H           -8.59920241065695        3.37449571008136        3.66462653321779
H           -8.64734264335243        5.70376618287066       -0.22802433012657
H           -6.97153365894624        7.04379539765570       -1.47912105688392
H           -4.73986273992523        7.43400692544950       -0.52263365505908
H           -4.14869773301375        6.53635295323095        1.69404280035170
H           -2.41860265560809       -1.57458393622537        5.12879152674114
H           -0.71726269964469       -1.96176660688036        4.74664396388358
H           -2.84400898093969       -2.44269158601025        3.03292417835723
H           -1.17024983763413       -2.18120276659925        2.45715690851540
H           -6.73453318298427        2.59262442477613        1.37793554457967
H           -3.77493903765989        3.98662311280078       -1.74375599399335
H           -1.39735501103234        3.48885759984901       -2.27247491199256
H           -0.15424006628426        1.85885044351138       -0.91117885796778
H           -1.22967047658313        0.71911969358036        0.96772172390636
H           -4.92960725802648       -0.41746662993774        5.99796732141692
H           -4.04681885896298       -1.38680833622012        7.19185293458469
H           -5.91991010519767       -0.46281744858372        8.32189681066254
H           -4.48933511553857        0.44023767009096        8.91166009125081
H           -6.58329676814050        5.83637056568272        7.94062634467741
H          -10.54565360467212        5.94364004031876        5.74494993430737
H          -12.07010534417016        4.22907128773377        4.79516023671702
H          -11.47972176492761        1.84481073808868        4.92920651244100
H           -9.37390079619288        1.13145141753474        5.97909453796836
N           -4.83688020211257        2.10023305749739        4.75940650452321
H           -5.41080597285722        1.55528362829281        5.39777471957215
H           -5.18500748147500        1.86924117573053        3.80624565093029
H           -5.08746227927041        3.07495778034661        4.93184742137014
N           -1.56960886204223        2.90823246182586        2.60439730166997
N           -2.04217853132858        2.34023626773956        3.46139742965395
101
 energy: -169.561598408358 gnorm: 0.009853018720 xtb: 6.5.1 (b24c23e)
N           -2.47906980908386        3.16944182896856        5.86217451561776
Mo          -2.65857906491511        1.41632540233515        4.96737984796582
N           -3.10520315791805        0.39469525885338        6.58577379151899
C           -2.05085753882212        0.09671107809122        7.52756347316561
C           -1.06007251154475        1.24987389293426        7.66201771505319
N           -0.49639203167712        1.64079947528489        6.37429583353844
C           -0.08830113703669        3.03508529757337        6.35011330508591
C           -1.23413205699454        3.87858939661301        5.72413664925686
C            0.51542109903674        0.72541211857376        5.86764292798831
C            0.09148426398145        0.39366576571900        4.42140680388536
N           -1.29286417571947        0.05434361343525        4.51575145230935
H           -1.00883219065326        4.04850653146589        4.66601272791834
H           -1.26160680778313        4.85990583183452        6.20965672947756
H            0.81260650515979        3.15451038775573        5.74653204255148
H            0.13111183764937        3.39181255739797        7.36421779685652
H            0.70723700845643       -0.41348684501125        4.00357085207392
H            0.22219372189582        1.28992749753996        3.80074435800914
H            0.50298071191464       -0.20009740184003        6.44942868409003
H            1.52283402800691        1.15266168157888        5.91362000744912
H           -2.44699109594177       -0.11221021125598        8.53227158944351
H           -1.51426507903250       -0.81389089219223        7.20456607662824
H           -1.60445564481499        2.10292147829048        8.06788639348316
H           -0.26245950614803        0.97175798783752        8.36954069127355
C           -3.33224969839816        3.78269781124989        6.85137834918772
C           -3.92646888912576        5.13016488478706        6.38892494372615
O           -4.91718730728304        4.93216751025800        5.39613723043275
C           -4.68072704967646        5.36658664801471        4.14263391231449
O           -3.66993962412603        5.94106819871870        3.81443628078427
C           -5.85631735383404        5.06160710370132        3.29002974151095
N           -6.75853908089316        4.25733302516644        3.84128788929493
C           -7.89588417742603        4.06173490143134        3.18032266422970
N           -8.25053379367874        4.60354591474793        2.04672217100100
C           -7.33161935661922        5.36651435034952        1.41863719683830
C           -7.63738248491197        5.90293833516066        0.15457910785671
C           -6.69952083751310        6.63740173790277       -0.51803435638299
C           -5.43497083944531        6.86902505141201        0.04359783920358
C           -5.11127200469018        6.37821312233612        1.28015560511673
C           -6.05205956846991        5.62027010975635        1.99993566002749
C           -1.58633131835402       -1.34576659591198        4.45292117367455
C           -1.99961456176030       -1.74446859064117        3.00965051272905
O           -2.38273172207602       -0.60852426184458        2.25651843371727
C           -3.34827071235132        0.18796536225037        2.78246477458291
O           -3.92588828463882       -0.12651243044368        3.84903770951510
C           -3.87330642299018        1.15916072574502        1.82785391407123
N           -5.12900168059118        1.55855397026617        2.08059710645691
C           -5.71321572590449        2.36927223593344        1.20474890776209
N           -5.17334717965144        2.91407839218928        0.15108804161451
C           -3.87325899466155        2.62656740571817       -0.08554508421292
C           -3.22850287482327        3.27274816695866       -1.15370892963790
C           -1.91605548943700        2.99650868261678       -1.43425328634373
C           -1.21090419007537        2.06552151338575       -0.66526660590734
C           -1.81074400921298        1.42277685203957        0.38899771483672
C           -3.15559988572053        1.68376654197398        0.71082122264192
C           -4.29044216370357       -0.35987200959439        6.89697774988021
C           -5.12448324358124        0.23503868200260        8.05414419059304
O           -5.70913138034544        1.48169981026473        7.71948810531004
C           -6.99047624251175        1.46891693763789        7.29915657973317
O           -7.61142630615858        0.44275695574388        7.13590965035023
C           -7.50127103321962        2.84588316234867        7.10475253951960
N           -6.74862144515757        3.81443748664101        7.60739065286969
C           -7.20484687823827        5.05863801294512        7.50573719985486
N           -8.31377410478777        5.45531405477901        6.94548963061672
C           -9.09724728506032        4.50231284460076        6.40134022445937
C          -10.30035216888881        4.88263011393923        5.77778573170431
C          -11.12526457345731        3.92959963432058        5.24526913583037
C          -10.78142611071978        2.57121547793432        5.31292579144011
C           -9.61299574096216        2.16821291781151        5.90447702139758
C           -8.74171729789496        3.12138470460578        6.46480829272636
H           -2.76550802054165        4.00316234575678        7.77208209678932
H           -4.15731554418814        3.11529133674805        7.10936419615350
H           -3.15520553162971        5.79000576887074        5.98117759513324
H           -4.42092371841309        5.61176399115403        7.23359214452124
H           -8.60486287342558        3.38910046353275        3.64617085025226
H           -8.61151284791419        5.69701198396578       -0.25994241122656
H           -6.92621312432949        7.04022446420780       -1.49436255572423
H           -4.70763191936049        7.44267539333854       -0.51179230734321
H           -4.13888069272642        6.55048924645259        1.71124618589921
H           -2.42187060143828       -1.56867241492783        5.12413222873501
H           -0.71986539822155       -1.95577061460172        4.74646490232358
H           -2.82342471350458       -2.46848971998396        3.03136935717516
H           -1.15775351068713       -2.16211668614091        2.45106302514367
H           -6.75648530066024        2.58532440131975        1.39388251957809
H           -3.79951371530389        3.98666114137224       -1.72572243519015
H           -1.41846159159039        3.49760399922077       -2.25188998135237
H           -0.17711920882153        1.85840801791796       -0.89994925472304
H           -1.25350589027029        0.70949169831269        0.97229528037135
H           -4.92072612745710       -0.42707985404841        6.00652069787545
H           -4.03072138869867       -1.38753425225792        7.20308955086436
H           -5.91511346491783       -0.47118256254415        8.32530831155132
H           -4.48975221757649        0.43586123338448        8.91901783346178
H           -6.59222589665281        5.82852341722174        7.95984289102319
H          -10.53978057940074        5.93338834668370        5.73927970095311
H          -12.04849829330104        4.21839150909635        4.76602922746063
H          -11.44850854568935        1.83602015139570        4.88714130904332
H           -9.35068488470490        1.12413090927949        5.95301892279074
N           -4.84112069260766        2.10168349055449        4.76942411779639
H           -5.41296766861019        1.55193274110163        5.39360973515310
H           -5.18636753461123        1.88734167144880        3.81687385097566
H           -5.09542529328198        3.07006353680422        4.95129998413417
N           -1.58898270529083        2.90856591356861        2.59851686044142
N           -2.05467358906966        2.34500692873758        3.46280267891156
101
 energy: -169.561719727883 gnorm: 0.005674727944 xtb: 6.5.1 (b24c23e)
N           -2.48256745853764        3.16951241065749        5.86049310652949
Mo          -2.66182435769971        1.41680457681827        4.96744752196497
N           -3.10178412952931        0.39565662169806        6.58780336005387
C           -2.04474670537198        0.10012199616309        7.52767354942269
C           -1.05433176425038        1.25419189502991        7.65697521306253
N           -0.49635399226463        1.64423374584034        6.36622716023204
C           -0.08975917956425        3.03905063276572        6.33966210835018
C           -1.23982704846254        3.88172821286154        5.71958788058848
C            0.51488911434665        0.72954803911413        5.85721684618665
C            0.08703600214175        0.39638112179419        4.41252330195147
N           -1.29712285329329        0.05546237861019        4.51066149485380
H           -1.01867956222629        4.05414530445463        4.66085598345352
H           -1.26761318029090        4.86203236749463        6.20701643500568
H            0.80805486934755        3.15928019523168        5.73144603245669
H            0.13437575167857        3.39604962611040        7.35257616491439
H            0.70253110507088       -0.41036638353845        3.99382658968280
H            0.21500696490413        1.29217537709092        3.79061746458472
H            0.50496480509605       -0.19558909523216        6.43995968203044
H            1.52238373344727        1.15752201802586        5.89987396653638
H           -2.43819800215712       -0.10695602264588        8.53389391197298
H           -1.50832624646838       -0.81079456318762        7.20500233141883
H           -1.59792095817840        2.10733607426968        8.06389185990816
H           -0.25353329907412        0.97783816476928        8.36176850940723
C           -3.33474744000818        3.77708182781839        6.85418746790133
C           -3.93303705447331        5.12551616723840        6.39936713298757
O           -4.92019147827989        4.92848795507449        5.40230973748126
C           -4.68378701446047        5.37792698935182        4.15285091577212
O           -3.67695918802837        5.96683309356998        3.83379674913886
C           -5.85388810806461        5.07028159536714        3.29359733329117
N           -6.75857506029347        4.26627528025289        3.84178028585024
C           -7.89276678831145        4.06982994117973        3.17588111739079
N           -8.24192926965096        4.60889588111267        2.03919850831251
C           -7.31950791881152        5.36932232058782        1.41305462298732
C           -7.61821131982684        5.90106382166841        0.14513844046722
C           -6.67714124438383        6.63416987013245       -0.52469441036069
C           -5.41612693287995        6.86874292205731        0.04349411145637
C           -5.09892714969013        6.38163991760926        1.28361944188865
C           -6.04321766188903        5.62540061059178        2.00075641863100
C           -1.58863436873188       -1.34542462479675        4.44991285902425
C           -2.00377492152255       -1.74712187455496        3.00786148440159
O           -2.39386726784167       -0.61385433258802        2.25481538529109
C           -3.35730264188503        0.18227010112229        2.78360328459962
O           -3.93120253403882       -0.13087490773664        3.85205411055141
C           -3.88271673709134        1.15483050265932        1.83031888148804
N           -5.13821831437794        1.55419731104737        2.08412545920039
C           -5.72213876615015        2.36690413197268        1.20949080879285
N           -5.18207256364728        2.91343453184714        0.15693749113250
C           -3.88217005465321        2.62518147813204       -0.08078851820564
C           -3.23763498310174        3.27236522852341       -1.14844775409737
C           -1.92508205593878        2.99635143690912       -1.42936813665539
C           -1.22005001394340        2.06464302439619       -0.66148862997815
C           -1.82018410113923        1.42022260554019        0.39181785859941
C           -3.16498864099815        1.68073743799599        0.71367463984491
C           -4.28554545386662       -0.35981311387897        6.90322507846269
C           -5.11953510525790        0.23641205102046        8.06037881088833
O           -5.70586425564681        1.48147290400776        7.72141905625150
C           -6.99277250195598        1.46699202937322        7.31517214986657
O           -7.62197068015214        0.44016185906490        7.17017891506633
C           -7.50312857213681        2.84378570924414        7.11520752314109
N           -6.75508930691786        3.81313295261096        7.62308560015207
C           -7.21178790183047        5.05703044609936        7.51802322272415
N           -8.31800894035680        5.45197192839309        6.95109546828624
C           -9.09642494248459        4.49809656356934        6.40078300747426
C          -10.29659488966131        4.87705333867990        5.76949012107225
C          -11.11598085512917        3.92329899179703        5.22919353344708
C          -10.76908966593851        2.56552998927768        5.29606229225905
C           -9.60373175905020        2.16382908721747        5.89566687826825
C           -8.73885528305324        3.11769344082467        6.46530292002833
H           -2.76736166681365        3.99426717857141        7.77540320012019
H           -4.15791761079447        3.10689021554808        7.11025868083754
H           -3.16342554447359        5.79232687461025        5.99719316124301
H           -4.43202175711088        5.59937943184508        7.24691060047694
H           -8.60451307495333        3.39896032851416        3.64015690922674
H           -8.58952983763375        5.69286336133239       -0.27481244227438
H           -6.89861086203952        7.03362131231154       -1.50391474844914
H           -4.68613835733364        7.44143744784393       -0.50958902267281
H           -4.12911283072315        6.55583828900450        1.71971151898179
H           -2.42250764253737       -1.56902190797141        5.12306429957663
H           -0.72075374222758       -1.95385613140866        4.74240444397315
H           -2.82356263023821       -2.47497831665641        3.03219273025082
H           -1.16181058545714       -2.16090169172840        2.44691034832724
H           -6.76505872885729        2.58314054676817        1.39987731649167
H           -3.80891563238163        3.98682052689055       -1.71954535449975
H           -1.42728649041176        3.49818902438140       -2.24635760873049
H           -0.18605417090096        1.85785585459210       -0.89559287133239
H           -1.26276647660346        0.70601703784339        0.97383213773023
H           -4.91726222942901       -0.43033094429824        6.01380398144739
H           -4.02356917405493       -1.38620359565494        7.21160187145191
H           -5.90972328668435       -0.47052055240647        8.33364713782441
H           -4.48429982173482        0.44003593908673        8.92510763108743
H           -6.60314268339237        5.82759106305185        7.97713511351251
H          -10.53779078526668        5.92745079037058        5.73092856138786
H          -12.03702142138567        4.21085639281571        4.74394162916852
H          -11.43138488455988        1.82992155155904        4.86301101984309
H           -9.33928241708237        1.12020145205087        5.94348744598654
N           -4.84523645129131        2.09936296192734        4.77076747803657
H           -5.41582619122001        1.55784132668526        5.41055270379254
H           -5.19524023601896        1.87057575907697        3.82010902071635
H           -5.09418060869949        3.07460313526187        4.94173237530026
N           -1.60303552996174        2.91177956275156        2.59496333053594
N           -2.06361534873969        2.34626784978062        3.46054896205114
101
 energy: -169.561780689984 gnorm: 0.005278111500 xtb: 6.5.1 (b24c23e)
N           -2.48526746360969        3.16870462787796        5.86020260674440
Mo          -2.66277929592263        1.41659881285753        4.96954579446845
N           -3.09792595195532        0.39705357688668        6.59175615418332
C           -2.03975401517128        0.10423191236597        7.53184338113846
C           -1.04944039732385        1.25883498811515        7.65566565676925
N           -0.49647497503607        1.64624085969323        6.36188199874768
C           -0.09092513254657        3.04141030662696        6.33175988255489
C           -1.24429425370420        3.88313612273698        5.71652714430052
C            0.51418370623727        0.73160988119828        5.85200699915878
C            0.08437062162710        0.39656696098336        4.40856452686585
N           -1.30000921600060        0.05528443971419        4.50886007959525
H           -1.02682858755134        4.05699049974241        4.65724111811951
H           -1.27188382982141        4.86283688311328        6.20485737959499
H            0.80394784358566        3.16147873843890        5.71918642797321
H            0.13762386570053        3.39950670474890        7.34312956865441
H            0.69905371109283       -0.41072673121945        3.99028465677034
H            0.21106563556241        1.29129558387116        3.78491530841065
H            0.50610181052769       -0.19273790955159        6.43597648344158
H            1.52163399237096        1.16010804295853        5.89205680150453
H           -2.43256565833327       -0.09903286396836        8.53902500722159
H           -1.50390330422219       -0.80797755897000        7.21169723253889
H           -1.59240198289402        2.11262614230711        8.06226723553879
H           -0.24583508066193        0.98519335663697        8.35838941544496
C           -3.33683263528627        3.77355136617270        6.85601304921580
C           -3.93526165247838        5.12264070385190        6.40482666641771
O           -4.92103658160570        4.92794914200078        5.40549797163212
C           -4.68460855841785        5.38420533750732        4.15858851661233
O           -3.67988308013226        5.97693016798630        3.84536716284696
C           -5.85106246178296        5.07617306382892        3.29522070021847
N           -6.75773479125385        4.27309137726647        3.84165629903297
C           -7.88990864188978        4.07655737320689        3.17266860932513
N           -8.23504524663656        4.61344605220562        2.03381898459571
C           -7.30990876167256        5.37141283380672        1.40881698652232
C           -7.60392637176932        5.89996193492681        0.13865268940042
C           -6.66113445996915        6.63269910909536       -0.52916044384914
C           -5.40269567137442        6.86950233625594        0.04320150901700
C           -5.08946577435634        6.38423169080145        1.28513522407227
C           -6.03576442017711        5.62879753174443        2.00048781242054
C           -1.59082628181836       -1.34619332299379        4.44789083508755
C           -2.00693980948346       -1.74773273178269        3.00589738802216
O           -2.40067958767760       -0.61588235246942        2.25427321753243
C           -3.36293470016041        0.17980749980926        2.78522319373658
O           -3.93402821254829       -0.13318513623396        3.85518683696789
C           -3.88972766915822        1.15254080891126        1.83296468848421
N           -5.14586027630978        1.55028601372819        2.08827636785930
C           -5.73071508427290        2.36322755736911        1.21456955722409
N           -5.19155871032396        2.91241316285362        0.16311290941932
C           -3.89162387591767        2.62520736823302       -0.07625955775009
C           -3.24881165927428        3.27312603225556       -1.14443880930729
C           -1.93606277045856        2.99851978102843       -1.42633550792233
C           -1.22930756052714        2.06820426006459       -0.65886695435139
C           -1.82833219927290        1.42189275651404        0.39429528404357
C           -3.17328156546818        1.68044854364505        0.71641956718496
C           -4.27998309566386       -0.36041395168901        6.90922535088528
C           -5.11805465097961        0.23474537426519        8.06429540136937
O           -5.70550294143633        1.47931381327588        7.72486352328843
C           -6.99355810640572        1.46614141944745        7.32443576396114
O           -7.62173477178671        0.44231533648278        7.17955482895256
C           -7.50368644770595        2.84220915283824        7.12071552251960
N           -6.75945625663921        3.81212051402250        7.63346512371304
C           -7.21596890104178        5.05594414409298        7.52464059144747
N           -8.31992255949512        5.44962968461684        6.95214104200347
C           -9.09469967052259        4.49502918280725        6.39783231785018
C          -10.29350996695101        4.87301317651941        5.76314207655019
C          -11.10919964079711        3.91884500127494        5.21839636108788
C          -10.75915982614647        2.56176538432994        5.28305181077577
C           -9.59520387038015        2.16101800728425        5.88611112285358
C           -8.73517399953601        3.11512071085516        6.46212847320589
H           -2.76890812277140        3.98812166063877        7.77756774374414
H           -4.15968791598326        3.10288170586434        7.11098457184061
H           -3.16551578252330        5.79104227104006        6.00454158858334
H           -4.43529741563032        5.59440228574636        7.25314056643204
H           -8.60376512308506        3.40725560500895        3.63594534197828
H           -8.57317570188119        5.69020111883334       -0.28482284924704
H           -6.87946882756048        7.03030504693679       -1.50986076612914
H           -4.67150365831780        7.44223526482565       -0.50825435923249
H           -4.12147922791342        6.55997209315144        1.72443996377801
H           -2.42369442210733       -1.57060432728100        5.12200492154908
H           -0.72223177337034       -1.95387642331760        4.73914131137854
H           -2.82413480697443       -2.47736366778910        3.03100547488696
H           -1.16533381736415       -2.15892680824617        2.44329867874763
H           -6.77389461098260        2.57772996906729        1.40583221156717
H           -3.82157821804855        3.98665481965808       -1.71519880563528
H           -1.43947307573860        3.50035139196077       -2.24402040568571
H           -0.19480704642540        1.86324951319146       -0.89232849487042
H           -1.26931918858254        0.70796105966815        0.97507188700181
H           -4.91088428825576       -0.43527738799028        6.01939851335458
H           -4.01521103455109       -1.38521432537975        7.22037425287977
H           -5.90911645356896       -0.47325749613742        8.33353544702949
H           -4.48647503675229        0.43727564020168        8.93247339060368
H           -6.60940560021476        5.82711012113090        7.98539243218360
H          -10.53654371219982        5.92304352754888        5.72584995829185
H          -12.02968493582467        4.20541391727632        4.73135735595172
H          -11.41806113318813        1.82599959250978        4.84561148502477
H           -9.32902191967166        1.11772061849225        5.93301923368485
N           -4.84804296518783        2.09549135052356        4.77212363429251
H           -5.41628312479846        1.55473107989290        5.42088090427150
H           -5.20259784644618        1.85719397861352        3.82184488081671
H           -5.09387761849339        3.07435087802082        4.94056652008670
N           -1.61420165080418        2.91402631380982        2.59443037787135
N           -2.06997901966492        2.34556421327686        3.45959581964782
101
 energy: -169.561855946513 gnorm: 0.003631906762 xtb: 6.5.1 (b24c23e)
N           -2.48846982201097        3.16762174885787        5.86056356739703
Mo          -2.66387691292857        1.41553144703435        4.97193718850846
N           -3.09434445842779        0.39774080388939        6.59572266567177
C           -2.03502381875013        0.10842785625957        7.53616269411722
C           -1.04477038369721        1.26366812698412        7.65368526323542
N           -0.49715615293105        1.64827425715740        6.35672208461855
C           -0.09222510628678        3.04365333155046        6.32262640966501
C           -1.24945846141506        3.88456542233720        5.71360307144299
C            0.51314888734264        0.73371470587200        5.84617129921926
C            0.08171326953211        0.39698826793342        4.40388596381115
N           -1.30269180626442        0.05516640228610        4.50652950278124
H           -1.03666948371999        4.06091183451632        4.65366823100681
H           -1.27677366487578        4.86324883614866        6.20382308024114
H            0.79884918120908        3.16311513861390        5.70436955755856
H            0.14241016212521        3.40274683111960        7.33224601523773
H            0.69572485767682       -0.41070331519779        3.98570973671105
H            0.20680377821176        1.29089623890020        3.77875934979962
H            0.50666648974102       -0.18991626970579        6.43107204045667
H            1.52033956144745        1.16287307620757        5.88418960343308
H           -2.42721853860392       -0.09021958477542        8.54444498473621
H           -1.49993794690722       -0.80539103886629        7.21927286871711
H           -1.58672497399785        2.11815493076820        8.06026268088960
H           -0.23810439596413        0.99273405638941        8.35392798938309
C           -3.33904920759090        3.77006705992271        6.85868571988162
C           -3.93863230422509        5.11924588948592        6.41068860020515
O           -4.92207274936819        4.92443104356652        5.40860953699040
C           -4.68529153286789        5.39083386813310        4.16490326799038
O           -3.68393307322710        5.99548166641648        3.85915221553965
C           -5.84779924949783        5.08208305897327        3.29666680064576
N           -6.75646812158325        4.27929944291758        3.84039447498700
C           -7.88683336749448        4.08348812786860        3.16841824183348
N           -8.22766879492591        4.61886108109031        2.02763567442781
C           -7.29948145851995        5.37440530179659        1.40437388652040
C           -7.58820704253455        5.89927638090778        0.13155249822060
C           -6.64315327820324        6.63105262748385       -0.53415244393505
C           -5.38756864534612        6.87048977427755        0.04325201623318
C           -5.07914514596805        6.38802391184927        1.28761808669660
C           -6.02777463096973        5.63337660221491        2.00073772230069
C           -1.59266552683650       -1.34693276035738        4.44622907730657
C           -2.00935815812009       -1.74895891596820        3.00444222066531
O           -2.40777383077121       -0.61879619678040        2.25375636878991
C           -3.36889869676794        0.17666308718055        2.78675632413700
O           -3.93706304732492       -0.13539981367840        3.85860788958891
C           -3.89745329856143        1.14921982910985        1.83563593391146
N           -5.15471983577456        1.54401347940206        2.09207936248890
C           -5.74061034682736        2.35743767963509        1.21976199114214
N           -5.20226769318776        2.91055694639679        0.16986343102569
C           -3.90226318251162        2.62498054670371       -0.07118007838599
C           -3.26120758901144        3.27427504236151       -1.13957336802556
C           -1.94846577447752        3.00089170364763       -1.42302698072200
C           -1.23977540470145        2.07159076108797       -0.65639290053119
C           -1.83730160394241        1.42347079996210        0.39679653856533
C           -3.18241556859074        1.67982413052086        0.71949792173357
C           -4.27461694081341       -0.36174070169402        6.91500870254956
C           -5.11581886850495        0.23398554019811        8.06756203632190
O           -5.70278415253797        1.47784606551770        7.72393655654890
C           -6.99397387570615        1.46462663067987        7.33271929293210
O           -7.62856674370562        0.44081459723554        7.20119164932291
C           -7.50306542563911        2.84051264816374        7.12435800450691
N           -6.76224775730659        3.81107534200292        7.64063242745018
C           -7.21946269817224        5.05457561519112        7.53053125632300
N           -8.32173706607775        5.44690669502853        6.95446652305904
C           -9.09261331496680        4.49165974979737        6.39589529569575
C          -10.28966942407389        4.86852965468389        5.75721646009993
C          -11.10094930587430        3.91385536802858        5.20673776616333
C          -10.74771380988880        2.55748856061284        5.26908927783724
C           -9.58565311411629        2.15779913300117        5.87660936904514
C           -8.73096804427088        3.11229633881236        6.45961907765423
H           -2.77025741046628        3.98268981189084        7.78016983188867
H           -4.16125810428966        3.09852734026317        7.11341954135042
H           -3.16901435352969        5.78987949824510        6.01268598435971
H           -4.44086482718394        5.58879825108938        7.25927410939106
H           -8.60323651859088        3.41628870908153        3.63078528989016
H           -8.55523212037691        5.68758037455677       -0.29589430061380
H           -6.85763524620433        7.02590613817898       -1.51690788166199
H           -4.65470227315969        7.44270330068350       -0.50657473906035
H           -4.11308663016936        6.56537897958126        1.73051365775867
H           -2.42476921143736       -1.57155639492433        5.12116479229844
H           -0.72344784757256       -1.95365652764144        4.73708636778982
H           -2.82363538803135       -2.48155068853600        3.03074419148693
H           -1.16712153135961       -2.15718037808883        2.44083699554550
H           -6.78444746895734        2.56917703902302        1.41109803550210
H           -3.83537337835032        3.98738866132526       -1.70947944600503
H           -1.45338629918266        3.50288260724721       -2.24155587887930
H           -0.20494437553702        1.86832878341845       -0.88988435946701
H           -1.27654620947437        0.70991459621754        0.97636524970401
H           -4.90465852037557       -0.44041062753769        6.02478124103005
H           -4.00744282940595       -1.38496611096466        7.22918198549265
H           -5.90792829644132       -0.47431306412070        8.33450399000817
H           -4.48745038663583        0.43712639921725        8.93845127705056
H           -6.61545795049534        5.82610962099772        7.99405278178363
H          -10.53463201902040        5.91815359241016        5.72101750851584
H          -12.02026199429881        4.19943491798441        4.71667447553534
H          -11.40253160628996        1.82152052240684        4.82589731687088
H           -9.31728382683364        1.11495306005716        5.92168274503439
N           -4.85128162468430        2.09240595722100        4.77467683420686
H           -5.41747617563173        1.55018363878845        5.42287638256944
H           -5.20607210556363        1.85355404894126        3.82564076038640
H           -5.09616655873017        3.07036648105526        4.94555644646257
N           -1.62706529933315        2.91789620868161        2.59467134267783
N           -2.07711998139521        2.34482394550256        3.45935160735161
101
 energy: -169.561948218567 gnorm: 0.004125654487 xtb: 6.5.1 (b24c23e)
N           -2.49311649728730        3.16576847676197        5.86228316768056
Mo          -2.66620321357677        1.41317357434279        4.97638786536232
N           -3.08922766506095        0.39850289661059        6.60310606686520
C           -2.02872680412947        0.11563236424502        7.54492593350012
C           -1.03820294165957        1.27157256550983        7.65173071372316
N           -0.49878470750850        1.65096155883697        6.34972242644426
C           -0.09388161235431        3.04636849354766        6.30891478874870
C           -1.25691675927112        3.88643538057177        5.71044523466546
C            0.51158062745883        0.73616014177125        5.83963832032647
C            0.07813024466310        0.39630909454716        4.39918344031078
N           -1.30626297334600        0.05413094815115        4.50518914548532
H           -1.05156661176539        4.06748819322162        4.64970155432100
H           -1.28349650942675        4.86322868094235        6.20435570283071
H            0.79066580493845        3.16403003535684        5.68097239827137
H            0.15159335328088        3.40705751144639        7.31550187536750
H            0.69119742413958       -0.41241287718827        3.98187305853508
H            0.20153337093120        1.28858704601838        3.77141118768525
H            0.50698090051982       -0.18606658409534        6.42628142889118
H            1.51816114302753        1.16653353393242        5.87526788188377
H           -2.42056001369832       -0.07439619818867        8.55504085264347
H           -1.49519507972576       -0.80138424587872        7.23446613871264
H           -1.57807707418058        2.12747834346027        8.05813833333855
H           -0.22685202540966        1.00474589133831        8.34802295624080
C           -3.34205617746509        3.76643562726984        6.86291645093614
C           -3.94156435310106        5.11553547275745        6.41729681800492
O           -4.92215349614384        4.92090755823212        5.41208121971574
C           -4.68534017831471        5.39879612591180        4.17271508483271
O           -3.68795933047919        6.01272211212759        3.87566044596826
C           -5.84270867416825        5.08977725036109        3.29850654547003
N           -6.75480240444069        4.28863579717364        3.83882284443805
C           -7.88262284432544        4.09404541779546        3.16229750142455
N           -8.21678780010908        4.62703560256962        2.01835492119148
C           -7.28383960127536        5.37873756867483        1.39782211374735
C           -7.56497964822477        5.89890134568351        0.12152490882943
C           -6.61647609082538        6.62931777209836       -0.54082095723873
C           -5.36478337550895        6.87189571110883        0.04379546432665
C           -5.06327946525921        6.39281277303206        1.29119239103836
C           -6.01542793163132        5.63915365062901        2.00075525022572
C           -1.59521570975327       -1.34861251325243        4.44479992968183
C           -2.01218213800903       -1.75017624935312        3.00287302549252
O           -2.41493237917959       -0.62126361023502        2.25373200007910
C           -3.37575945378549        0.17285544411150        2.78938993301552
O           -3.93991173692135       -0.13989032630414        3.86351055854883
C           -3.90860635201028        1.14438690064473        1.84025828030366
N           -5.16807430047309        1.53316182636805        2.09870287161191
C           -5.75722460570827        2.34605580098490        1.22868661955740
N           -5.22149356796046        2.90550430127212        0.18058963917323
C           -3.92105291679615        2.62462636020280       -0.06324509326604
C           -3.28393206181162        3.27677489731327       -1.13224643884109
C           -1.97108600668163        3.00680423714030       -1.41881482973846
C           -1.25782007935426        2.07995105550346       -0.65364644676416
C           -1.85151244511648        1.42881214375042        0.40016752087309
C           -3.19709168427655        1.68011071624022        0.72454023561997
C           -4.26623662511504       -0.36527564927586        6.92371846681704
C           -5.11428148661155        0.23048703370755        8.07102041400114
O           -5.69931985933730        1.47397116609938        7.72195759613420
C           -6.99352612951153        1.46243561966287        7.34140633362501
O           -7.63507950671667        0.43985526248885        7.22455474745898
C           -7.50047045022002        2.83823739835853        7.12704577086238
N           -6.76439132934734        3.80966395518336        7.64812285798288
C           -7.22278321516319        5.05265625138176        7.53603286369532
N           -8.32318192830335        5.44305349543730        6.95587064146470
C           -9.08868069631701        4.48690921910824        6.39176772467286
C          -10.28379916808848        4.86189828453240        5.74865625998199
C          -11.08875818749904        3.90631494466177        5.19039889288817
C          -10.73022344818561        2.55111242751200        5.24823376085147
C           -9.57028728550890        2.15323252087077        5.86089401118331
C           -8.72341720803918        3.10844827550888        6.45377839903949
H           -2.77181695586562        3.97711015070637        7.78387167513733
H           -4.16385915958180        3.09438230240097        7.11782568723427
H           -3.17160903917364        5.78716910509059        6.02121866280520
H           -4.44566586115859        5.58444383696508        7.26511788245631
H           -8.60277778926728        3.42992270445175        3.62316683141309
H           -8.52913152611645        5.68501073364897       -0.31120257290529
H           -6.82539407688638        7.02067964324084       -1.52616236685264
H           -4.62952923416145        7.44380323915129       -0.50324580668113
H           -4.10000271416181        6.57256984225680        1.73942139167792
H           -2.42633107742351       -1.57384045048816        5.12060479253078
H           -0.72522559518551       -1.95425977202779        4.73495563132476
H           -2.82385548349157       -2.48581210409087        3.03006114269425
H           -1.16901843508714       -2.15560869791301        2.43862417927086
H           -6.80220499112980        2.55284539791960        1.42057433454179
H           -3.86117195174890        3.98861520735246       -1.70068967454144
H           -1.47953951578557        3.50968154952234       -2.23908054556962
H           -0.22249382822824        1.88047181536192       -0.88822134889428
H           -1.28705964382717        0.71672930332372        0.97802985903630
H           -4.89364199998694       -0.45065206552809        6.03208973473329
H           -3.99459865396262       -1.38569779171194        7.24320544180950
H           -5.90868356430743       -0.47798689728687        8.33199655299379
H           -4.49248457306158        0.43298819834152        8.94725351681953
H           -6.62232083223282        5.82476810483896        8.00316053023507
H          -10.53211176664850        5.91081118814106        5.71482409753483
H          -12.00684146779606        4.19034113954573        4.69714589687986
H          -11.37908532234669        1.81468205684006        4.79721522441405
H           -9.29829822328536        1.11114020522414        5.90267261899853
N           -4.85578615018018        2.08878879686938        4.77972296838566
H           -5.42056855528114        1.54034072470460        5.42057173487389
H           -5.20630166050166        1.85412093603979        3.83121291634759
H           -5.10340414506459        3.06451412435238        4.95623505826862
N           -1.64430516836036        2.92395770169565        2.59800441259760
N           -2.08727689606460        2.34287916066178        3.46116523036749
101
 energy: -169.561981601576 gnorm: 0.001519694896 xtb: 6.5.1 (b24c23e)
N           -2.49351612216396        3.16623363749035        5.86328310442550
Mo          -2.66625083995110        1.41322318803764        4.97635288129244
N           -3.08993274707749        0.39823717109316        6.60291368310117
C           -2.02906864582415        0.11608448940434        7.54423222973759
C           -1.03836213088414        1.27192597836978        7.65074807714635
N           -0.49888949396745        1.65149510573015        6.34888698833044
C           -0.09395757307712        3.04687647051247        6.30784784603623
C           -1.25748973832810        3.88719791701747        5.71132092055143
C            0.51199754400422        0.73680582938830        5.83908482053051
C            0.07793247439442        0.39592357741467        4.39903607998900
N           -1.30599822495593        0.05357380147047        4.50638675094920
H           -1.05311547712927        4.06974888805454        4.65079674998617
H           -1.28398391009582        4.86334534773141        6.20649298574454
H            0.78942793537468        3.16444888848041        5.67861821917437
H            0.15325098663443        3.40730975003219        7.31400174276962
H            0.69116595201971       -0.41291253431721        3.98191523559812
H            0.20097630872432        1.28785267951547        3.77070495988597
H            0.50799142820557       -0.18505483599151        6.42623036297386
H            1.51818314199069        1.16790196646060        5.87425917333863
H           -2.42044555127030       -0.07373563900287        8.55457210061016
H           -1.49552743330295       -0.80097875094503        7.23397644916902
H           -1.57764217202931        2.12783288740822        8.05772575928920
H           -0.22699169705650        1.00438446507384        8.34659132650724
C           -3.34228552725681        3.76707122402961        6.86409905308161
C           -3.94222927801380        5.11605271751544        6.41819218983715
O           -4.92184885775887        4.92104041697586        5.41244072775381
C           -4.68415121318711        5.39802251957904        4.17300235702968
O           -3.68601242397505        6.01085697129554        3.87533596110026
C           -5.84174768470207        5.08942559783768        3.29883231883446
N           -6.75445769154221        4.28897087648815        3.83887471702736
C           -7.88215890769037        4.09481539060891        3.16192671110645
N           -8.21568488470702        4.62818905397040        2.01795891676442
C           -7.28216004932229        5.37941961542814        1.39784271288993
C           -7.56272531599964        5.90001705185952        0.12155504370516
C           -6.61329129936964        6.62926594360100       -0.54056012652978
C           -5.36139939386817        6.87063383252981        0.04431852974790
C           -5.06076645963674        6.39177413486961        1.29184392608636
C           -6.01372288974918        5.63890111435434        2.00107575987712
C           -1.59503701390868       -1.34890399306375        4.44625727442855
C           -2.01310371790359       -1.75014506136791        3.00458081751513
O           -2.41280171973864       -0.61994768548255        2.25507088201493
C           -3.37473449391812        0.17379003094065        2.78997031497572
O           -3.93945409286660       -0.13967918817434        3.86372037334993
C           -3.90876564860384        1.14437513343361        1.84060607285200
N           -5.16842732936187        1.53210674401265        2.09911450528271
C           -5.75896135748358        2.34397528864818        1.22916097870309
N           -5.22433627058376        2.90313902924275        0.18028931162112
C           -3.92366472119625        2.62378696389248       -0.06359624060859
C           -3.28732147438518        3.27662362512115       -1.13263296827027
C           -1.97440691897828        3.00778830319934       -1.41968264292909
C           -1.26006896333794        2.08124863989767       -0.65486323390182
C           -1.85262572846851        1.43008269555435        0.39936960498537
C           -3.19830106029536        1.68034584504964        0.72448375273807
C           -4.26654612339713       -0.36614819134427        6.92347826667545
C           -5.11426030926628        0.22973307513896        8.07070667338803
O           -5.69938911974387        1.47316196267006        7.72185472826741
C           -6.99361511289979        1.46255134381565        7.34194227135337
O           -7.63400050799349        0.44081022777687        7.22435374774082
C           -7.49978413288940        2.83831099640996        7.12659489610479
N           -6.76380617102000        3.80983279909087        7.64763798625949
C           -7.22293658587813        5.05257308020008        7.53561240924896
N           -8.32366502715202        5.44280062984001        6.95550804627234
C           -9.08874177268048        4.48656450334990        6.39099005352634
C          -10.28371576488836        4.86098854752654        5.74742214134317
C          -11.08811022510456        3.90502981141854        5.18908771163795
C          -10.72924914637240        2.54997117375542        5.24726904062892
C           -9.56938453290710        2.15264913647695        5.86026961571017
C           -8.72292193416755        3.10828036364133        6.45302907793911
H           -2.77179390105625        3.97812807146590        7.78477401877410
H           -4.16393659183911        3.09479962070378        7.11905642253692
H           -3.17265954730924        5.78828218236389        6.02320268935883
H           -4.44703395465697        5.58438987020610        7.26575037307087
H           -8.60268724802468        3.43102124749076        3.62255015548187
H           -8.52717745515251        5.68695303801613       -0.31110344780143
H           -6.82141278497495        7.02044884119725       -1.52602105903740
H           -4.62541174896025        7.44173766791365       -0.50249197803686
H           -4.09747163322923        6.57088208234814        1.74029300396321
H           -2.42569085942343       -1.57414479390744        5.12258513187821
H           -0.72483559096072       -1.95468101228104        4.73581874167746
H           -2.82708417094759       -2.48350245333314        3.03154038751324
H           -1.17095304165544       -2.15807697783078        2.44067092733633
H           -6.80389863748736        2.55047138217606        1.42147603341464
H           -3.86513800859513        3.98822522887967       -1.70078088709081
H           -1.48365833147130        3.51140623345837       -2.23998407822708
H           -0.22488048594803        1.88241530102723       -0.89058919454915
H           -1.28762605182073        0.71861713126131        0.97752069606183
H           -4.89390053994863       -0.45180264863689        6.03192711762528
H           -3.99449330291810       -1.38640253881924        7.24312387102184
H           -5.90822772111517       -0.47827825878764        8.33285141074590
H           -4.49162475505721        0.43262080538037        8.94580513825288
H           -6.62271052130912        5.82492066242004        8.00251047481971
H          -10.53252652081726        5.90974241941409        5.71341968880078
H          -12.00580360115580        4.18875280015190        4.69519726672429
H          -11.37769824920068        1.81318777164410        4.79632761627607
H           -9.29705744878904        1.11070330268230        5.90251260996973
N           -4.85545376792528        2.08966507967480        4.78088262116669
H           -5.42057850769478        1.53597843688567        5.41758148516648
H           -5.20490367929893        1.85891927781159        3.83053041869855
H           -5.10717281127208        3.06364299576832        4.96121353407515
N           -1.64421865247724        2.92502077607841        2.59903492852279
N           -2.08799184744858        2.34370907704609        3.46207487819559
101
 energy: -169.562040556139 gnorm: 0.005642731874 xtb: 6.5.1 (b24c23e)
N           -2.49563925634208        3.16818377176672        5.86837091917897
Mo          -2.66746176745513        1.41449913211341        4.97618588333959
N           -3.09128407019918        0.39763043809304        6.60242725733572
C           -2.02940727342409        0.11819897201508        7.54230458437752
C           -1.03826005634024        1.27410672239141        7.64716916912321
N           -0.49926564279131        1.65399354782141        6.34534676169935
C           -0.09422160621081        3.04929189226763        6.30285915106829
C           -1.26067528421121        3.89092488889363        5.71552069876434
C            0.51374367669665        0.73991293002441        5.83680460961826
C            0.07646984794912        0.39437905464773        4.39869675759782
N           -1.30601086880750        0.05199338900603        4.51184633588230
H           -1.06109496237011        4.08053991468379        4.65557499737386
H           -1.28696001283050        4.86408603599736        6.21665379177736
H            0.78390417580497        3.16616497850782        5.66694346301413
H            0.16136856093853        3.40837282250224        7.30728582263069
H            0.68982597870299       -0.41536597191449        3.98262895077033
H            0.19820022987075        1.28441233050454        3.76736171527443
H            0.51271411031207       -0.18023632601644        6.42644270788542
H            1.51830254737494        1.17422422940376        5.86937647194536
H           -2.41905398187453       -0.07055378587209        8.55367445284620
H           -1.49555869120899       -0.79903060409539        7.23289450610260
H           -1.57559896410591        2.13014528176448        8.05591320457424
H           -0.22660499304544        1.00429605983826        8.34144828971539
C           -3.34404095773310        3.76883082047137        6.86986710196209
C           -3.94579084574491        5.11730207176086        6.42314666896484
O           -4.92146356519897        4.92073507521878        5.41499994496193
C           -4.67868683727128        5.39209688675174        4.17507996703368
O           -3.67737823966441        5.99973754776462        3.87588850823384
C           -5.83693499985050        5.08631691088491        3.30018224169498
N           -6.75274337646139        4.28914543456885        3.83891697912689
C           -7.88010431693163        4.09787266701737        3.16018833585552
N           -8.21056130107443        4.63313917926800        2.01620204042193
C           -7.27416102654743        5.38190498614619        1.39784894067712
C           -7.55184711654661        5.90433487923589        0.12143128781275
C           -6.59822661416732        6.62833018058655       -0.53989268857132
C           -5.34557538845995        6.86425805483877        0.04623350367322
C           -5.04866277574031        6.38564517921993        1.29432888568287
C           -6.00544962120241        5.63655115666274        2.00238356139567
C           -1.59547244006322       -1.34955809212278        4.45245595132971
C           -2.01888394214052       -1.74908404461845        3.01180581879563
O           -2.40433548696230       -0.61318491849073        2.26113567252120
C           -3.37061547133921        0.17947301782779        2.79268328999652
O           -3.93802622437887       -0.13646440473244        3.86496561302978
C           -3.90944525721692        1.14572058852780        1.84196909322188
N           -5.16996047480204        1.52912570774177        2.10152301096691
C           -5.76675349836703        2.33575957397908        1.23133681257550
N           -5.23713109156153        2.89356360220478        0.17893215870114
C           -3.93537070780538        2.62100288145557       -0.06535824716839
C           -3.30290051004208        3.27653160778817       -1.13500889049115
C           -1.98953803853843        3.01305445243690       -1.42409530691436
C           -1.27017252502278        2.08847148336825       -0.66070106773307
C           -1.85763618221687        1.43694596535301        0.39551292803633
C           -3.20368298692519        1.68254850652338        0.72374189079771
C           -4.26664625171775       -0.36859062896817        6.92335085623988
C           -5.11337791010869        0.22809580757884        8.07034279195519
O           -5.69845736423660        1.47128359851284        7.72091505741265
C           -6.99238622583596        1.46251892210976        7.34043474264893
O           -7.63027989354878        0.44215604354225        7.22316227090042
C           -7.49695694316082        2.83872987647313        7.12496877485616
N           -6.76150291649987        3.81093166356158        7.64540032331955
C           -7.22328705352814        5.05275624788486        7.53342046757387
N           -8.32529378123172        5.44192807124776        6.95409908209959
C           -9.08856287558625        4.48514287370355        6.38809625588936
C          -10.28292577001953        4.85726425145886        5.74232135586862
C          -11.08474237659092        3.89975391811020        5.18305049527793
C          -10.72451492710679        2.54522157483205        5.24291129051898
C           -9.56502113062886        2.15014613926756        5.85773562327695
C           -8.72066517459506        3.10751309142763        6.45062974102247
H           -2.77261441366834        3.98152438025076        7.78940920961729
H           -4.16485708601178        3.09567736734499        7.12530080801874
H           -3.17699250535777        5.79179877324246        6.03235341848652
H           -4.45398122597411        5.58309365200174        7.26981094847065
H           -8.60255581019538        3.43550795187836        3.61947921702833
H           -8.51758934478336        5.69557275163095       -0.31087725810716
H           -6.80305982480641        7.01959261489598       -1.52574757615815
H           -4.60618279335111        7.43143916133058       -0.49989807444277
H           -4.08525548106505        6.56150264353672        1.74376815263449
H           -2.42366121372275       -1.57528909514236        5.13153738009455
H           -0.72416723946289       -1.95579404804704        4.73883416017830
H           -2.84378865878787       -2.47084362657965        3.03893430637243
H           -1.18237481786430       -2.16915763205966        2.44847869416646
H           -6.81205997994898        2.53907360239327        1.42474182071667
H           -3.88387836862187        3.98634655946589       -1.70219678864293
H           -1.50242357562752        3.51959409665030       -2.24477641976048
H           -0.23533531948736        1.89309437446154       -0.90087316788448
H           -1.28999670502916        0.72828949926676        0.97474811931259
H           -4.89356574879945       -0.45626064191853        6.03185324935432
H           -3.99319669959236       -1.38820026708007        7.24387020217222
H           -5.90621841085499       -0.47874355522138        8.33593162501796
H           -4.48817939490135        0.43268937204332        8.94219879890878
H           -6.62469695129294        5.82616640966812        8.00034910191606
H          -10.53365012637967        5.90545226436200        5.70714865855247
H          -12.00119599574726        4.18215729855905        4.68667265458920
H          -11.37120241239809        1.80696668432541        4.79206591932341
H           -9.29107279894749        1.10877283156725        5.90130679188951
N           -4.85648227268415        2.08913408676127        4.78371111521455
H           -5.42322953288507        1.51445018061335        5.40244799228510
H           -5.20181158173292        1.87655744785547        3.82615663304482
H           -5.12092451994756        3.05683633628928        4.98210657944086
N           -1.64280310752293        2.93053313618467        2.60458386126169
N           -2.08699217448388        2.34296246665463        3.46387994026927
101
 energy: -169.562067729177 gnorm: 0.004937892172 xtb: 6.5.1 (b24c23e)
N           -2.49698984116047        3.16798846006175        5.86989189194225
Mo          -2.66771687134776        1.41408266095440        4.97679096690006
N           -3.09131664029607        0.39851738694219        6.60377387030483
C           -2.02862950217692        0.11955221589254        7.54262587988156
C           -1.03735855131305        1.27563805736062        7.64647043767286
N           -0.49906444457163        1.65506797208592        6.34418125247541
C           -0.09441087753663        3.05043314673812        6.30049913193262
C           -1.26270609415984        3.89200495291996        5.71665029802572
C            0.51439486601851        0.74120403835740        5.83592119183939
C            0.07626751884222        0.39374001002397        4.39849254207257
N           -1.30598261879117        0.05148275648142        4.51310917287935
H           -1.06510609947370        4.08435455732655        4.65671165383486
H           -1.28906586932999        4.86400902903485        6.22013247890827
H            0.78160677512139        3.16710220243608        5.66153179225509
H            0.16462992190260        3.40939720807633        7.30417756504552
H            0.68926999127550       -0.41653859226748        3.98299239508174
H            0.19766919784023        1.28296803593574        3.76591719293110
H            0.51469559934875       -0.17825464531160        6.42661586408850
H            1.51849357856508        1.17656326048145        5.86718889436401
H           -2.41747550324489       -0.06898811908363        8.55437328370765
H           -1.49473924366756       -0.79768974839257        7.23312197191175
H           -1.57437261673132        2.13181976706870        8.05535074022577
H           -0.22531579255076        1.00587276117295        8.34034823746811
C           -3.34517649407564        3.76807178974265        6.87186347797923
C           -3.94746052883865        5.11658741386447        6.42580270997509
O           -4.92213280424666        4.92024097689784        5.41677175534848
C           -4.67653463833598        5.38865337892498        4.17656187658461
O           -3.67356276676863        5.99343077491031        3.87748677187132
C           -5.83447000354626        5.08417638130290        3.30056172422570
N           -6.75185948115128        4.28851302277261        3.83871524986055
C           -7.87914675114850        4.09907299124225        3.15926559121863
N           -8.20812597315942        4.63520409934294        2.01529496478869
C           -7.27020391792291        5.38255217260037        1.39757727135278
C           -7.54646941172631        5.90580565412243        0.12112489912988
C           -6.59114496061260        6.62780839559281       -0.53987801026534
C           -5.33822405538361        6.86121424650541        0.04673961512335
C           -5.04276830885042        6.38211361494041        1.29502414973111
C           -6.00129391533878        5.63474964413747        2.00267038376046
C           -1.59602305774921       -1.34976875046043        4.45376208196201
C           -2.02233521114053       -1.74807866849964        3.01347395600373
O           -2.40227681488046       -0.61018381006211        2.26281068629831
C           -3.36960705616876        0.18213100556430        2.79364128196810
O           -3.93758846028400       -0.13515225898040        3.86541482538625
C           -3.91012721228931        1.14716622786851        1.84269510941352
N           -5.17099647782519        1.52901952659761        2.10310791605757
C           -5.77026844770143        2.33311140217370        1.23232798926998
N           -5.24256929650944        2.89064069457186        0.17878257880662
C           -3.94034805880387        2.62069075642933       -0.06583044301467
C           -3.30978336871268        3.27675116905137       -1.13626659465804
C           -1.99618542279661        3.01540395675146       -1.42610885401149
C           -1.27469983568265        2.09219847010839       -0.66295197062705
C           -1.86017744027607        1.44039458906054        0.39416941874593
C           -3.20626027332832        1.68428387456456        0.72347227560447
C           -4.26590838342161       -0.36878603765504        6.92471844082574
C           -5.11277713056483        0.22840097382361        8.07133300896172
O           -5.69767803365367        1.47158527597093        7.72164045892852
C           -6.99142346833707        1.46239221398923        7.33996918996895
O           -7.62906912427389        0.44134393862499        7.22190213727775
C           -7.49603662848322        2.83863083269105        7.12419032652461
N           -6.76138026053709        3.81123088518810        7.64490607969747
C           -7.22399087350181        5.05275940493928        7.53293110168794
N           -8.32588455721070        5.44135531390288        6.95321191831166
C           -9.08827208426268        4.48420585878945        6.38662050765937
C          -10.28243371015405        4.85558044379100        5.74001289821432
C          -11.08330454594997        3.89753995740479        5.18022009556693
C          -10.72244120769127        2.54319798989639        5.24058380611111
C           -9.56305424150142        2.14886107352046        5.85614428895020
C           -8.71956164488515        3.10680165943870        6.44931985929566
H           -2.77341053018290        3.98098378720140        7.79114320601852
H           -4.16564855017374        3.09472161944527        7.12767594990310
H           -3.17852528288425        5.79182177463498        6.03626469652787
H           -4.45680640819777        5.58135786051198        7.27239459714720
H           -8.60282992138438        3.43768955773889        3.61803920203492
H           -8.51256088404934        5.69907476522078       -0.31129767254348
H           -6.79475103881516        7.01957442564907       -1.52583176433514
H           -4.59744797485716        7.42681794013284       -0.49918147572010
H           -4.07928978876336        6.55631383375811        1.74494348529783
H           -2.42308892969598       -1.57561663331537        5.13421293172101
H           -0.72434661078090       -1.95620795698637        4.73859020002624
H           -2.85152734023491       -2.46474528664612        3.04165068153673
H           -1.18872643192720       -2.17314304207132        2.44972700374065
H           -6.81582438511563        2.53470763785242        1.42627246800308
H           -3.89245283673748        3.98520623240716       -1.70345528292953
H           -1.51055943376427        3.52249443393501       -2.24731531501758
H           -0.23984920159195        1.89836320399982       -0.90429764440398
H           -1.29137076249408        0.73265301874391        0.97341573185607
H           -4.89263683498711       -0.45749395998832        6.03314512452400
H           -3.99176386642063       -1.38810498646798        7.24570943430262
H           -5.90567243547052       -0.47842888547460        8.33715423925892
H           -4.48738696058490        0.43336714233717        8.94307599922161
H           -6.62599988436621        5.82667920380228        7.99986547652623
H          -10.53381440136076        5.90361331040169        5.70443898346410
H          -11.99956687441660        4.17941770539947        4.68310168768224
H          -11.36845154057397        1.80447064320105        4.78952364080757
H           -9.28861372318731        1.10763716301026        5.90010923794440
N           -4.85756430182554        2.08848287469666        4.78415229234839
H           -5.42445475815762        1.50790750022867        5.39698535503086
H           -5.20109165001515        1.88119858763907        3.82477048384479
H           -5.12435837576423        3.05430975247515        4.98854424927246
N           -1.64037793136059        2.92786986123260        2.60504020017691
N           -2.08970750261411        2.35040220495449        3.46836079579934
101
 energy: -169.562130770127 gnorm: 0.002080280218 xtb: 6.5.1 (b24c23e)
N           -2.49936317827940        3.16803621625576        5.87256323757437
Mo          -2.66824078491660        1.41434961701151        4.97846924757609
N           -3.09013061754679        0.39934227800850        6.60583099454606
C           -2.02634224854025        0.12232107428561        7.54393101872167
C           -1.03531933404574        1.27919165395676        7.64572445148432
N           -0.49855278016474        1.65737150308440        6.34230219275063
C           -0.09464374314846        3.05287895825601        6.29632935773500
C           -1.26650249253147        3.89485850215601        5.71959433162728
C            0.51526185876576        0.74377537128608        5.83444116475558
C            0.07575796954211        0.39313845366065        4.39818040622862
N           -1.30662665243017        0.05168375641700        4.51482736823432
H           -1.07195020255116        4.09330444755913        4.65993608928997
H           -1.29323553458141        4.86434486353662        6.22799979206116
H            0.77743523902381        3.16930389511212        5.65144326025783
H            0.17094763813824        3.41161188351272        7.29861283090655
H            0.68759856801470       -0.41846492606099        3.98393180131659
H            0.19702431662208        1.28078146247291        3.76326421321603
H            0.51790959604604       -0.17450681183685        6.42699680665739
H            1.51883029960070        1.18055829153460        5.86316736503021
H           -2.41408092832653       -0.06559587952723        8.55627587629151
H           -1.49185469336380       -0.79478808334099        7.23473920909824
H           -1.57235042254076        2.13565829563061        8.05413136173847
H           -0.22240829169218        1.01066996240631        8.33926730199438
C           -3.34764799159123        3.76573721326644        6.87555620983711
C           -3.95104073217970        5.11432696265855        6.43141938617586
O           -4.92435121995773        4.91911560888346        5.42070881904039
C           -4.67260740688443        5.38089128911249        4.17965136315715
O           -3.66596899084056        5.97934761151483        3.88120601111690
C           -5.82959761430376        5.07911224923922        3.30102803540025
N           -6.75027876260653        4.28653582831044        3.83810766694377
C           -7.87747899759748        4.10108217129493        3.15732060095182
N           -8.20349073618186        4.63886678192903        2.01337496131733
C           -7.26234012005100        5.38303959057191        1.39670409215843
C           -7.53573758991538        5.90792999750511        0.12025536710697
C           -6.57723375160501        6.62639805921134       -0.54007823011673
C           -5.32380884163539        6.85470798382620        0.04740440626677
C           -5.03101566607435        6.37410845112685        1.29593927302824
C           -5.99296880861821        5.63021871099191        2.00286750350776
C           -1.59776455749103       -1.34930881926305        4.45491290070716
C           -2.02993697183217       -1.74532892665663        3.01529396218491
O           -2.40007945787475       -0.60413247981499        2.26518765719281
C           -3.36842848576783        0.18773581954449        2.79566951950371
O           -3.93682399835956       -0.13253399328802        3.86667117592937
C           -3.91161861236249        1.15122145372151        1.84467449666361
N           -5.17325471116670        1.53023906694638        2.10671924728674
C           -5.77690300220615        2.32926120525309        1.23428507433466
N           -5.25258136431544        2.88650017581292        0.17895383763591
C           -3.94951626353992        2.62109303952256       -0.06637281290267
C           -3.32274148879313        3.27753317276756       -1.13878742853177
C           -2.00864179321534        3.02005309965370       -1.42986187587613
C           -1.28324870268619        2.09997429210249       -0.66672775024854
C           -1.86523734022649        1.44743728355988        0.39206179357360
C           -3.21125005142595        1.68849873646954        0.72326531079994
C           -4.26377009325268       -0.36866971543101        6.92810511349947
C           -5.11112028425626        0.22982590091859        8.07394793230821
O           -5.69562311570829        1.47307366914015        7.72384684471391
C           -6.98881159317541        1.46222773919026        7.33915549981830
O           -7.62636932237908        0.43918720839874        7.21860017334848
C           -7.49455337266571        2.83815310320641        7.12281886142982
N           -6.76188185985913        3.81155719630000        7.64466414148811
C           -7.22566301086328        5.05265152453560        7.53257061639917
N           -8.32680125409474        5.44012600455587        6.95141064451875
C           -9.08749160423492        4.48221366836554        6.38375248021636
C          -10.28129239534508        4.85251425173243        5.73573822580617
C          -11.08061938443781        3.89368621437772        5.17488379695791
C          -10.71854467434118        2.53967229339031        5.23583024245448
C           -9.55933746244393        2.14642476908905        5.85266949414447
C           -8.71738732902328        3.10516587483597        6.44670253082208
H           -2.77576429717199        3.97837057519255        7.79490537798061
H           -4.16737016652408        3.09171554452138        7.13149680628415
H           -3.18165748773802        5.79090236813487        6.04390528314681
H           -4.46240417615536        5.57706597998281        7.27807024529946
H           -8.60389082579981        3.44195021890444        3.61517304798099
H           -8.50230675680221        5.70524320805102       -0.31270548400862
H           -6.77867483999859        7.01954148699650       -1.52611271397497
H           -4.58047298878224        7.41743634931403       -0.49812842633094
H           -4.06731513634780        6.54473902288643        1.74677055736140
H           -2.42251946055085       -1.57569360765151        5.13809779162908
H           -0.72532107640761       -1.95607191741972        4.73636294712091
H           -2.86675331381214       -2.45247578901007        3.04629772464644
H           -1.20213491498863       -2.17953654979398        2.45023766621819
H           -6.82306890936343        2.52712515709797        1.42914202250759
H           -3.90886712734186        3.98286426879051       -1.70639991109606
H           -1.52573277807015        3.52746251520169       -2.25244322900343
H           -0.24820134614673        1.90908898980247       -0.90950079704293
H           -1.29409517753998        0.74127647123357        0.97093574755772
H           -4.89059754649431       -0.45958605261646        6.03668192019140
H           -3.98870317158936       -1.38732822638522        7.25059710128143
H           -5.90462975096577       -0.47714324515478        8.33942209561152
H           -4.48615504840832        0.43505865393329        8.94650894588236
H           -6.62891441164323        5.82743496934001        7.99995933836893
H          -10.53368712683452        5.90034067841896        5.69963357364159
H          -11.99677252111906        4.17468355123133        4.67669743903203
H          -11.36338738057187        1.80027509429853        4.78409198946490
H           -9.28417895898334        1.10539758131273        5.89709108835824
N           -4.86043969682675        2.08710804588833        4.78506075491871
H           -5.42735190640322        1.49868278329561        5.38876281652644
H           -5.20011254005790        1.88691588732974        3.82329992565977
H           -5.12880106612904        3.05022463247949        4.99832016189552
N           -1.64110573647489        2.92650129056593        2.60512786924037
N           -2.08965196154008        2.34875912997986        3.46815718317581
101
 energy: -169.562201208776 gnorm: 0.003719582912 xtb: 6.5.1 (b24c23e)
N           -2.50309598899920        3.16716613977615        5.87700142511966
Mo          -2.66912850745911        1.41536210858545        4.98029241679940
N           -3.08680731598422        0.40143428687394        6.60916289316164
C           -2.02162690771383        0.12741987708248        7.54686741314728
C           -1.03162886552857        1.28580608108283        7.64486195120754
N           -0.49795554008826        1.66114937080716        6.33917268253710
C           -0.09522317983520        3.05680533925657        6.28872249709184
C           -1.27305185087414        3.89875835463439        5.72312428816651
C            0.51631962439494        0.74787599246785        5.83226047583355
C            0.07485355158900        0.39253347240306        4.39784548875367
N           -1.30791750878798        0.05229332186188        4.51731650935561
H           -1.08444010375026        4.10587184702913        4.66363244274069
H           -1.30051866636555        4.86438716950118        6.23884955524800
H            0.77030619549800        3.17263374326245        5.63439691959008
H            0.18105891258524        3.41593310842367        7.28829264394954
H            0.68503922535792       -0.42112389507247        3.98579860568282
H            0.19599668295972        1.27770724103788        3.75934257028339
H            0.52229903292489       -0.16858770913346        6.42769120698334
H            1.51926007938668        1.18658576612908        5.85725259885132
H           -2.40788177980050       -0.05914610410810        8.56006669398004
H           -1.48619496104973       -0.78948696315722        7.23839102234704
H           -1.56882690181491        2.14279360076848        8.05208938272547
H           -0.21710868711946        1.02002109222073        8.33777055544422
C           -3.35199598208296        3.76094217399108        6.88138827065147
C           -3.95719232803638        5.10976545647672        6.44085946755802
O           -4.92865276452095        4.91734967271627        5.42737673947648
C           -4.66588321483881        5.36674034844879        4.18426291600210
O           -3.65223408287161        5.95345195177264        3.88651038756579
C           -5.82165860664869        5.07022330305748        3.30171330260517
N           -6.74817215049475        4.28322741612448        3.83704478533847
C           -7.87511818405804        4.10455816963984        3.15392011392216
N           -8.19590198884031        4.64492239145992        2.00982119910638
C           -7.24890807019645        5.38312453352220        1.39479129093195
C           -7.51715755316952        5.91067400163198        0.11838682165350
C           -6.55317651589414        6.62340745445301       -0.54040334735282
C           -5.29895198293025        6.84284867982548        0.04867721150822
C           -5.01083261364720        6.35939976739793        1.29742669573598
C           -5.97880906832095        5.62176145925799        2.00295197704919
C           -1.60056132307168       -1.34847877729348        4.45542663007076
C           -2.04316052874427       -1.74020344168035        3.01695795860593
O           -2.39930358580473       -0.59446422291704        2.26796309162774
C           -3.36956448448593        0.19638554577503        2.79769620282388
O           -3.93773410302638       -0.12787423800273        3.86809607103955
C           -3.91685543247329        1.15699491980752        1.84637633989716
N           -5.17923059407011        1.53247901654126        2.11139346923455
C           -5.78878767823327        2.32485970971223        1.23697037009908
N           -5.26942596003902        2.88151787234048        0.17907840656686
C           -3.96527932245342        2.62216505146042       -0.06772738062260
C           -3.34410246875548        3.27909935188141       -1.14304489384407
C           -2.02912734386506        3.02748162596858       -1.43565366737725
C           -1.29791399051569        2.11264803804447       -0.67203548244598
C           -1.87499983060785        1.45851067893849        0.38888401148950
C           -3.22127927521448        1.69469009202695        0.72209051520384
C           -4.25914944157110       -0.36700318168396        6.93471417189496
C           -5.10787725054196        0.23266566509797        8.07937590023797
O           -5.69205690773792        1.47569050843063        7.72822721178741
C           -6.98314197386499        1.46210382144138        7.33646848303790
O           -7.61951366226641        0.43687552528565        7.21222916895037
C           -7.49270201857831        2.83679387992745        7.12112717594151
N           -6.76339138107063        3.81145727983978        7.64527009792407
C           -7.22860190130514        5.05198586411795        7.53226976845314
N           -8.32853176567336        5.43766366285674        6.94840116339229
C           -9.08641630054147        4.47848524213162        6.37901225807883
C          -10.27948582041735        4.84732335177797        5.72874565605003
C          -11.07642203059927        3.88746940257292        5.16607356463789
C          -10.71229820661324        2.53400974182545        5.22737540231372
C           -9.55354759520555        2.14228336594035        5.84627085633323
C           -8.71427515611737        3.10196890002976        6.44250224551828
H           -2.78042660011284        3.97241597624020        7.80140055762330
H           -4.17055571103293        3.08547515449773        7.13666251649444
H           -3.18759307410855        5.78874110340768        6.05681982688261
H           -4.47150093099514        5.56877019360147        7.28777805629336
H           -8.60626236779786        3.44938165254800        3.61012179031901
H           -8.48439074476696        5.71485957425393       -0.31601702591031
H           -6.75097840782576        7.01906420860649       -1.52636436183596
H           -4.55124316532974        7.40085474572095       -0.49590044456297
H           -4.04653418634014        6.52315297093843        1.74968180870564
H           -2.42110471359689       -1.57627091284302        5.14335302296530
H           -0.72659513532654       -1.95595569038939        4.72996193535166
H           -2.89118702201308       -2.43328370437494        3.05281631925236
H           -1.22451721182402       -2.18809112985789        2.44942430150830
H           -6.83596327615314        2.51650899093250        1.43308017903352
H           -3.93544580751760        3.97948706490901       -1.71145564170989
H           -1.55020044964002        3.53500499193062       -2.26050907274656
H           -0.26231853531686        1.92646909517498       -0.91608595107309
H           -1.29990213170734        0.75512633936031        0.96720256162058
H           -4.88643953756841       -0.46172268494827        6.04384111580941
H           -3.98272328477241       -1.38436319041734        7.26023898797243
H           -5.90220402570386       -0.47469395673751        8.34344016677332
H           -4.48444140666852        0.43783503326480        8.95369322252685
H           -6.63483930975934        5.82770396816492        8.00226161086596
H          -10.53327923788713        5.89484295007324        5.69218849052773
H          -11.99234084910394        4.16715857591960        4.66635639856801
H          -11.35523249536681        1.79375182136570        4.77420492938333
H           -9.27706491938630        1.10160506629190        5.89072666100290
N           -4.86536030570679        2.08430756452849        4.78824291131135
H           -5.43279936827193        1.48523471238908        5.37952205651014
H           -5.19889445090708        1.89414843380219        3.82273862102051
H           -5.13488061043423        3.04385440150304        5.01378070300531
N           -1.63664816363429        2.93182011637800        2.61044069411608
N           -2.08521347280875        2.35025747996859        3.47047192541196
101
 energy: -169.562260637967 gnorm: 0.004305394112 xtb: 6.5.1 (b24c23e)
N           -2.50599575006159        3.16726368028807        5.88075364560638
Mo          -2.66860043815769        1.41657180292087        4.98337212352877
N           -3.08419528448823        0.40339981275860        6.61302259066160
C           -2.01694283906577        0.13318399530806        7.54992439500960
C           -1.02802500937506        1.29301360553703        7.64353433827800
N           -0.49740407662228        1.66541942871245        6.33564369809070
C           -0.09557341009517        3.06112762614926        6.28079210285416
C           -1.27884214383375        3.90378198227559        5.72699140571541
C            0.51708529046449        0.75206319448202        5.82980614095226
C            0.07427515933705        0.39242029330295        4.39699929768915
N           -1.30878041220332        0.05299269811961        4.51864469028228
H           -1.09581206264753        4.12041314232580        4.66827853853593
H           -1.30730075230303        4.86517349628136        6.25044762235022
H            0.76325216330264        3.17630195032144        5.61737321459139
H            0.19127238702178        3.42054008145934        7.27745386062216
H            0.68337417294496       -0.42298245671202        3.98721740703133
H            0.19540978084245        1.27541946087027        3.75543806384749
H            0.52546397441441       -0.16274126989558        6.42780035474013
H            1.51961168685997        1.19209461797088        5.85198990192182
H           -2.40153682305196       -0.05171674591967        8.56399054905317
H           -1.48067735550489       -0.78355721876319        7.24234857373232
H           -1.56507297923762        2.15053537165416        8.04974994050075
H           -0.21174351314381        1.03008905510593        8.33551687256104
C           -3.35610119563927        3.75630768248976        6.88666127409684
C           -3.96361714468650        5.10527868795669        6.45033431771272
O           -4.93333437570205        4.91595605553169        5.43416873900651
C           -4.65878363568828        5.35139234969737        4.18842872309291
O           -3.63701665281287        5.92431375378724        3.89085514313142
C           -5.81366992394009        5.06080452138353        3.30247455714047
N           -6.74653686938859        4.28017168371093        3.83610000475232
C           -7.87305264800602        4.10852361690953        3.15039557637822
N           -8.18811981506145        4.65130960703358        2.00589143271184
C           -7.23479022723409        5.38283371648425        1.39257056101001
C           -7.49726811218116        5.91292721281736        0.11611335586655
C           -6.52736208360835        6.61962587219218       -0.54067112115541
C           -5.27237468964141        6.82954728136080        0.05027534530480
C           -4.98945148663930        6.34302214347874        1.29909278416096
C           -5.96397161784488        5.61233666725604        2.00294868077224
C           -1.60290574336931       -1.34754204232852        4.45453720072456
C           -2.05624087867633       -1.73456172202958        3.01733109845947
O           -2.40000737700571       -0.58438357789206        2.27020818500692
C           -3.37144832246645        0.20575728612471        2.80020595314889
O           -3.93886469391325       -0.12278660894665        3.87011556041350
C           -3.92266974613815        1.16424459724092        1.84924701727346
N           -5.18613065129730        1.53551001345208        2.11607798335254
C           -5.80123339138770        2.32152054341127        1.23957590175064
N           -5.28652707211362        2.87749309891237        0.17931131553707
C           -3.98124555689807        2.62398121760018       -0.06871568334197
C           -3.36547260783969        3.28084105388388       -1.14707984055335
C           -2.04965408831179        3.03472113695984       -1.44102388483130
C           -1.31293616411266        2.12541068251492       -0.67633737915483
C           -1.88519868545027        1.47049797802889        0.38706527799200
C           -3.23163690426256        1.70211249393375        0.72217473780692
C           -4.25497938141616       -0.36558441545021        6.94216525515021
C           -5.10470455140530        0.23525895189506        8.08580732112923
O           -5.68919205386372        1.47784334577327        7.73399479527665
C           -6.97759032446038        1.46192845928256        7.33458107759539
O           -7.61140799999896        0.43538485520058        7.20488022012722
C           -7.49093847427204        2.83517980505535        7.11958924051681
N           -6.76555766088989        3.81102060229337        7.64716165080536
C           -7.23250520133071        5.05088433866290        7.53351414190792
N           -8.33093510220195        5.43482473042710        6.94591224930039
C           -9.08552604358121        4.47439082555054        6.37418609204726
C          -10.27775949915220        4.84181087609108        5.72161548501811
C          -11.07221681513876        3.88103934223282        5.15697393189760
C          -10.70584391790774        2.52817587179144        5.21818011475253
C           -9.54762903106005        2.13792553026636        5.83910643091937
C           -8.71114790988713        3.09845912412038        6.43788614178153
H           -2.78529674971959        3.96611425887942        7.80771455183309
H           -4.17320502895800        3.07856450432197        7.14027177564188
H           -3.19453975375995        5.78717342732957        6.07021205768193
H           -4.48085379973084        5.55961715727030        7.29780227089847
H           -8.60926040557448        3.45774812891940        3.60484563748703
H           -8.46505499115328        5.72423721118615       -0.32023838402177
H           -6.72118704665705        7.01782788135874       -1.52645780704481
H           -4.51995105131102        7.38260836501247       -0.49296496065984
H           -4.02444358139054        6.49900201943576        1.75278650894206
H           -2.41889068927878       -1.57688005783452        5.14751419505070
H           -0.72731247330632       -1.95595556484215        4.72119403304088
H           -2.91426060158649       -2.41502190096097        3.05779700200181
H           -1.24644452078535       -2.19460254256094        2.44693062212859
H           -6.84920427087694        2.50762088378828        1.43710673442388
H           -3.96165814897961        3.97632944993795       -1.71647820907637
H           -1.57450662719810        3.54203342740544       -2.26824208720747
H           -0.27679636919751        1.94352678068633       -0.92128282141038
H           -1.30615154840260        0.76990951439356        0.96482768679929
H           -4.88288757663990       -0.46400647740210        6.05206608593788
H           -3.97672311325734       -1.38144171926346        7.27080722368671
H           -5.89920670093356       -0.47256920433132        8.34870781538402
H           -4.48266068122164        0.44043717950724        8.96132086246873
H           -6.64176319510408        5.82736860675076        8.00616798011310
H          -10.53296475566465        5.88899275696169        5.68514081091117
H          -11.98780239736293        4.15945185333775        4.65584810070118
H          -11.34671100470388        1.78716869078649        4.76324779318084
H           -9.26961687066629        1.09763665116888        5.88327092118738
N           -4.86889011665046        2.08256395429995        4.79252134575770
H           -5.43586165553944        1.47386429448037        5.37422132926845
H           -5.19875830700507        1.90106705272094        3.82428670109807
H           -5.14090228228738        3.03865096116798        5.02867520234299
N           -1.64067994566410        2.93061891077385        2.60908074286388
N           -2.08797598682062        2.34945188451793        3.46990569532958
101
 energy: -169.562329293232 gnorm: 0.003698902427 xtb: 6.5.1 (b24c23e)
N           -2.50896775047950        3.16707669610280        5.88383853473511
Mo          -2.66954344569503        1.41764289010955        4.98572354716100
N           -3.08140365522707        0.40615103067007        6.61743459819598
C           -2.01200156232663        0.13958437547587        7.55352114844802
C           -1.02433140246079        1.30074378193989        7.64204857564150
N           -0.49781919816343        1.66980947367069        6.33147424957148
C           -0.09624243085083        3.06535056630219        6.27190269380293
C           -1.28463744530531        3.90805893575856        5.72923459439940
C            0.51686637879595        0.75611520510114        5.82687889243316
C            0.07314552008563        0.39332508567354        4.39537158534219
N           -1.31008845344732        0.05420816538846        4.51844632700249
H           -1.10780769551802        4.13276306701719        4.67119563131226
H           -1.31367231059244        4.86553529903934        6.25959682243156
H            0.75587970585208        3.17931705508978        5.59989753981849
H            0.20093641078642        3.42534415015969        7.26535313148870
H            0.68190539208332       -0.42323829893652        3.98753368209831
H            0.19426919094968        1.27465642627214        3.75152748559970
H            0.52649983379158       -0.15734498158503        6.42688119616411
H            1.51919787189762        1.19684398523126        5.84746546313319
H           -2.39485785110799       -0.04325833537917        8.56850086062570
H           -1.47528832754211       -0.77717252774666        7.24691753413847
H           -1.56088477969004        2.15880801331363        8.04754724040336
H           -0.20580686151788        1.04072154837627        8.33241412923049
C           -3.35999560693510        3.75198905252380        6.89130791912937
C           -3.97000435234700        5.10110822730254        6.45940650697721
O           -4.93824523657632        4.91521966537874        5.44092628645034
C           -4.65146025061088        5.33503863055908        4.19206044986673
O           -3.62061925955207        5.89194558134321        3.89426008124874
C           -5.80574380455581        5.05096039404250        3.30336781834635
N           -6.74551492802073        4.27757752170017        3.83546141245031
C           -7.87140612891782        4.11318144384675        3.14699570213457
N           -8.18025847207302        4.65808164050569        2.00175360848334
C           -7.22019765066010        5.38221439233608        1.39014097797986
C           -7.47625713065021        5.91455423873668        0.11344112923403
C           -6.50002913028896        6.61481363907909       -0.54098526909406
C           -5.24440037091114        6.81470319560796        0.05208096668550
C           -4.96720595126472        6.32502572297596        1.30089757463921
C           -5.94870701084549        5.60202420054647        2.00288969483661
C           -1.60504927642597       -1.34613540921119        4.45167492100215
C           -2.06819112968179       -1.72874633746570        3.01581211500200
O           -2.40358342111407       -0.57552941401648        2.27063478372649
C           -3.37616701710145        0.21338015471780        2.80153358079296
O           -3.94156747258458       -0.11904333064468        3.87150602930455
C           -3.93112434402724        1.17032643658048        1.85141587489343
N           -5.19524133202932        1.53815549218530        2.11972608111623
C           -5.81455390620988        2.31953855322634        1.24189571543146
N           -5.30366704326839        2.87479653909961        0.17968259582814
C           -3.99754893761728        2.62597520046930       -0.06948005550544
C           -3.38617490772974        3.28257434076150       -1.15035575269736
C           -2.06959437767733        3.04120655443866       -1.44516662650560
C           -1.32834178210055        2.13702360182920       -0.67905769582078
C           -1.89671876875242        1.48154833027217        0.38630087489175
C           -3.24356489330550        1.70865894230229        0.72246651188422
C           -4.25050988118301       -0.36360467072081        6.95007709783590
C           -5.10128376848383        0.23777076182522        8.09293957232443
O           -5.68721839877349        1.47961954308651        7.74121769549210
C           -6.97257816220088        1.46145589794338        7.33376340049577
O           -7.60238693746403        0.43399588885099        7.19643701338915
C           -7.48936465122965        2.83330584690929        7.11845941139990
N           -6.76852380012844        3.81025379119403        7.65065340893500
C           -7.23756034569000        5.04930344477259        7.53675859226293
N           -8.33425329374940        5.43159176874727        6.94457827450917
C           -9.08500539662810        4.46996000403657        6.36978164951857
C          -10.27630505605616        4.83600620687624        5.71481176396764
C          -11.06810425203932        3.87443249461205        5.14786135261638
C          -10.69919403773350        2.52222040308147        5.20838933086387
C           -9.54154810080044        2.13340229794039        5.83128853609840
C           -8.70806995197536        3.09468339680752        6.43310203558819
H           -2.78996357990243        3.95997705640346        7.81340996654879
H           -4.17556713428982        3.07172619492208        7.14289414186819
H           -3.20197670940813        5.78616784446131        6.08347300858051
H           -4.49003545538807        5.55014601585858        7.30767281631711
H           -8.61301958457856        3.46737966651866        3.59968510489363
H           -8.44439719546935        5.73305586113027       -0.32532212599894
H           -6.68947017006536        7.01534059164330       -1.52661979706565
H           -4.48695090043434        7.36254105311345       -0.48947528942270
H           -4.00147841735227        6.47251531239710        1.75604721571059
H           -2.41633218083229       -1.57756058916168        5.14955411081796
H           -0.72766002774640       -1.95525106559078        4.71024712372951
H           -2.93324599458080       -2.39975905549947        3.06043711853346
H           -1.26600830810455       -2.19754603405324        2.44234059164392
H           -6.86294276980959        2.50148348787178        1.44092289303974
H           -3.98621456657875        3.97378914321179       -1.72080756379082
H           -1.59758337080097        3.54815122435040       -2.27445436079808
H           -0.29160545898902        1.95891688173069       -0.92420994261017
H           -1.31393292575975        0.78402510613947        0.96398393041152
H           -4.87906664378083       -0.46549672109727        6.06087042311398
H           -3.97008743652081       -1.37793535011066        7.28147768983090
H           -5.89505145571765       -0.47093507050326        8.35517662198936
H           -4.48035845856810        0.44339301529266        8.96893175883377
H           -6.65006198614359        5.82633595502503        8.01244171957308
H          -10.53296151780131        5.88282672521228        5.67899177718296
H          -11.98324260368416        4.15162415885390        4.64538188737169
H          -11.33779378144809        1.78057892111891        4.75130454001113
H           -9.26178158908603        1.09355075103754        5.87481438283680
N           -4.87198659313256        2.08233020985431        4.79769728861946
H           -5.43711673738531        1.46663399486437        5.37396104369168
H           -5.20108690752831        1.90665386813794        3.82831571984195
H           -5.14757402959975        3.03533195468999        5.04105352752394
N           -1.64167546433392        2.93583649002371        2.61336088587841
N           -2.08881406140154        2.35219170801971        3.47260709079468
101
 energy: -169.562422035980 gnorm: 0.002824295042 xtb: 6.5.1 (b24c23e)
N           -2.51221591657699        3.16855137744582        5.88724159711447
Mo          -2.66998529032969        1.42054242495673        4.98798201838610
N           -3.07855104073159        0.41011453389928        6.62195021655533
C           -2.00682246489906        0.14786341118176        7.55729149724992
C           -1.02023058160657        1.31009400699569        7.63948428942846
N           -0.49921276776407        1.67504686953657        6.32554755714979
C           -0.09732647973228        3.07030124528071        6.26026216946626
C           -1.29089924134418        3.91388790847406        5.73107586109747
C            0.51558977189999        0.76056488531213        5.82229023927132
C            0.07124587675503        0.39580274349743        4.39181663861797
N           -1.31181387040057        0.05620444753235        4.51636128417381
H           -1.12184103470442        4.14758069000917        4.67393990947562
H           -1.32000837853992        4.86684854794134        6.26916884171850
H            0.74672869850652        3.18225077035502        5.57834129516684
H            0.21213985678153        3.43068829875249        7.24970924480774
H            0.68029876978834       -0.42121383311606        3.98519064373085
H            0.19193133338220        1.27606189755848        3.74645839491850
H            0.52505756861135       -0.15192768597725        6.42364689504937
H            1.51794471896601        1.20129195407885        5.84258023301782
H           -2.38771684551693       -0.03182561478487        8.57345029788590
H           -1.47013353057763       -0.76940215910139        7.25244025565757
H           -1.55549994701504        2.16893917902988        8.04468838326449
H           -0.19869408434601        1.05303846265185        8.32719739542222
C           -3.36415145249773        3.74863042153041        6.89670777390688
C           -3.97765349151937        5.09761566003798        6.46978482647518
O           -4.94386176809746        4.91538928632117        5.44874699636078
C           -4.64211716527846        5.31440306731585        4.19574633381498
O           -3.59989488130543        5.85004080727211        3.89751650272297
C           -5.79611230638667        5.03888978535431        3.30458469472567
N           -6.74478149480600        4.27529708333231        3.83507218837522
C           -7.86987983384878        4.12021082051259        3.14327777016220
N           -8.17065420781650        4.66726593060853        1.99677886604926
C           -7.20208188345702        5.38155275225087        1.38713028504826
C           -7.44959130347768        5.91603222451902        0.10975013934930
C           -6.46514973200984        6.60755312439700       -0.54170905868460
C           -5.20895880729576        6.79493973101131        0.05425538451750
C           -4.93943289786906        6.30183343123510        1.30324011720502
C           -5.92989931671883        5.58909098950318        2.00287453386109
C           -1.60722105999261       -1.34392831614430        4.44648880321048
C           -2.08046554172781       -1.72192110002464        3.01237001863408
O           -2.41129469697191       -0.56623402331001        2.27010008328658
C           -3.38403706593115        0.22157299352117        2.80356296272052
O           -3.94589780182019       -0.11422393332569        3.87441029795103
C           -3.94312014777462        1.17733855355781        1.85486016557144
N           -5.20791695591851        1.54129278006675        2.12401800312280
C           -5.83105048511466        2.31857257048380        1.24511859967579
N           -5.32386890387676        2.87266295800788        0.18073323695181
C           -4.01695137068373        2.62852795490142       -0.06941437921266
C           -3.40970991207823        3.28446726743914       -1.15281353882389
C           -2.09233992187931        3.04787436624425       -1.44826977805609
C           -1.34669157589482        2.14927147750285       -0.68010705573022
C           -1.91125730261976        1.49406233355207        0.38749240521043
C           -3.25866956988177        1.71621679027046        0.72434432435121
C           -4.24566274496004       -0.36075000105444        6.95889012240242
C           -5.09698096986081        0.24049854058524        8.10176680688402
O           -5.68579950591076        1.48113090354464        7.75055515836537
C           -6.96714757492044        1.45997098021931        7.33237280852418
O           -7.59070856198388        0.43142943922397        7.18504243881478
C           -7.48808454400365        2.83052657827957        7.11818634384631
N           -6.77298251159477        3.80856967977391        7.65655869845882
C           -7.24477684928720        5.04653262313970        7.54275904701706
N           -8.33956242293324        5.42699086072417        6.94529126972764
C           -9.08514390798627        4.46418157528474        6.36590427982498
C          -10.27516870488367        4.82856823795763        5.70770320882896
C          -11.06319846978703        3.86614159455919        5.13711933559561
C          -10.69080254408194        2.51477904289724        5.19610049735944
C           -9.53396704733051        2.12769688055561        5.82146506589125
C           -8.70476837851513        3.08977398055553        6.42802039755332
H           -2.79472835879915        3.95472903404253        7.81966681329638
H           -4.17762037389843        3.06500753646286        7.14583784150428
H           -3.21121789898784        5.78674714191729        6.09933557411345
H           -4.50136178492240        5.53969287721888        7.31903752255322
H           -8.61843265915779        3.48117595921940        3.59392801716059
H           -8.41800066211859        5.74334826757219       -0.33217442019147
H           -6.64863841967330        7.01031272558003       -1.52740826125758
H           -4.44495066443761        7.33577577908859       -0.48506578082161
H           -3.97292118202554        6.43844207597013        1.76020158690258
H           -2.41316289590413       -1.57826894407116        5.14958235766268
H           -0.72773838716644       -1.95359933328594        4.69604385310576
H           -2.95011788682218       -2.38619088146247        3.06106138786819
H           -1.28517147275977       -2.19629496620934        2.43484961283368
H           -6.87979972641618        2.49662075960653        1.44529710166850
H           -4.01320162605744        3.97136203220071       -1.72465011158770
H           -1.62341860437457        3.55421224444810       -2.27970264007439
H           -0.30937185588431        1.97472733603325       -0.92526815294191
H           -1.32449320255845        0.80041076763230        0.96577033056465
H           -4.87526500398250       -0.46649210716867        6.07099540593289
H           -3.96245849059648       -1.37336353556763        7.29300930793882
H           -5.88885384378718       -0.46965614399429        8.36445336724364
H           -4.47639851997589        0.44765908152141        8.97710815735738
H           -6.66204258675769        5.82386531403147        8.02357198521657
H          -10.53373542188790        5.87491476103977        5.67314727324588
H          -11.97754956083063        4.14191307075239        4.63271650944855
H          -11.32626942413281        1.77244342050510        4.73581417047424
H           -9.25159659852400        1.08849036904681        5.86353105749333
N           -4.87535585195263        2.08185659222846        4.80546043187847
H           -5.43751760642243        1.46175495581856        5.38031460813204
H           -5.20726907616343        1.91006882044859        3.83647837210392
H           -5.15545683705872        3.03227360935857        5.05295372197123
N           -1.64733798320787        2.94250343795813        2.61620102132809
N           -2.09379987064679        2.35754006625726        3.47498354809212
