55
# For all structures, compound name is followed by energy in Hartrees: [CpN3]+, -1095.81204501
  N   4.83555350955823      9.99928091689637      0.57449187692242
  H   4.62539595115871     10.47120823416385     -0.30602139603536
  N   6.81678878032834      6.12566925199929     -1.47107839160341
  N   6.56306669637247      5.52042192951647      1.28644060523434
  C   6.17648743681365      6.72354370230992      0.84050753551890
  C   5.43485261132913      8.98296806468096     -2.12286788628318
  C   5.40358931050246      8.80845117207032      0.45443427721045
  C   5.72385557036202      8.27568382241975     -0.86701143724746
  C   6.23323098897560      7.00613632024016     -0.64587943100571
  C   5.46592722629319      8.02144576645238      2.95431660265832
  C   5.71627463136084      7.85740360554719      1.49939995908770
  C   6.41328183729535      8.65270854073899      3.77677149174420
  H   7.33692672210544      9.01901732832299      3.33684004809960
  C   5.86985923385686     10.30695872837025     -2.33250386440733
  H   6.48095678611663     10.79588117491316     -1.57804249665777
  C   4.39093194059112     10.74083889041865      1.76893852887784
  H   4.85168388800887     10.26950450691216      2.63445326728238
  C   6.61351788736396      4.42742521327145      0.29970387131866
  H   5.59168193968742      4.11229498746647      0.05087814112939
  H   7.13844309791525      3.58705014032875      0.75527502335140
  C   6.17754631249259      8.81381132606968      5.14173579704133
  H   6.92113892015536      9.30430215215367      5.76409482119044
  C   4.67558100529303      8.36844595014217     -3.13835945714551
  H   4.31159804023026      7.35617775170962     -2.98659431143865
  C   5.55967272632686     10.98579645564280     -3.51107320303345
  H   5.91169328648544     12.00436289808933     -3.65149519140301
  C   4.98989669175133      8.34334578586996      5.70780379542939
  H   4.80519096893010      8.46846504309169      6.77119700291237
  C   4.27867238749669      7.55158668674779      3.53485884671167
  H   3.53923974084375      7.06068749458513      2.90845030980446
  C   7.21838766529615      6.46507954861111     -2.83586366044286
  H   6.44012525348259      6.18668341205314     -3.55432742694559
  H   8.13008499251092      5.90877561912309     -3.06589440347701
  H   7.41873792937677      7.53402836274723     -2.91185742908489
  C   7.36234225019192      4.86979868921622     -0.93636303698811
  H   8.42951597720184      5.01431068107181     -0.71753815980078
  H   7.26642394821734      4.10346253079960     -1.70949414476049
  C   6.55917933489617      5.13702421243226      2.69814711353125
  H   6.87274415448932      5.97971847352194      3.31184889807755
  H   7.26516160707100      4.31356927955374      2.82184253298908
  H   5.56156614692770      4.80630443867727      3.01131065459899
  C   4.81945157522503     10.35602943094336     -4.51360858975286
  H   4.58424462788312     10.88265468430516     -5.43424793146677
  C   4.04262015231430      7.71018632243645      4.90121113776746
  H   3.11772360153807      7.33992322983556      5.33525006009290
  C   4.38278783046095      9.04212016265343     -4.32196342041695
  H   3.80033674927597      8.54441207031137     -5.09285199796454
  C   2.86711976366420     10.65307648884980      1.88429778426318
  H   2.38670281339860     11.10106448478292      1.00702234880149
  H   2.53604867060348     11.19558203783804      2.77578887181474
  H   2.54314645614995      9.61153195426466      1.96839588319475
  C   4.88493949882597     12.18216201331833      1.64461845069260
  H   5.97782465796093     12.21689814652391      1.59579799085928
  H   4.55469757302170     12.76036424426706      2.51293292326016
  H   4.47791064401421     12.65344564071995      0.74215081589289

56
[CpN3H]2+ ([4]2+), -1096.2607991
 C     11.80706      1.75589      13.27083
 C     11.23676      0.71253      12.53356
 H     10.19717      0.76754      12.22139
 C     13.14533      1.68053      13.66513
 H     13.58294      2.49425      14.23724
 C     13.91355      0.56917      13.31818
 H     14.95460      0.51833      13.62350
 C     12.00644     -0.39851      12.19080
 H     11.56015     -1.20539      11.61694
 C     13.34543     -0.47155      12.58083
 H     13.94413     -1.33657      12.31057
 C      8.04479      3.94689      11.35635
 C      8.00275      5.29886      10.97907
 H      8.55962      6.03476      11.55264
 C      7.31651      3.00205      10.61497
 H      7.36084      1.95346      10.89314
 C      7.22984      5.69926       9.88952
 H      7.19476      6.74878       9.61251
 C      6.50111      4.75632       9.16271
 H      5.89993      5.06950       8.31405
 C      6.54859      3.40819       9.52626
 H      5.98909      2.67020       8.95882
 N      9.73769      2.21424      15.67478
 N      7.35489      2.53810      14.20232
 C      8.53323      2.87047      13.67714
 C      8.43473      1.95090      16.33752
 H      8.17917      2.85845      16.89368
 H      8.58945      1.13101      17.04051
 C      7.37473      1.57634      15.32268
 H      7.55122      0.57049      14.92597
 H      6.39858      1.60204      15.80637
 C      6.05969      2.84579      13.59372
 H      6.12375      3.78452      13.04733
 H      5.33137      2.94170      14.40103
 H      5.74926      2.04079      12.91856
 C     10.93352      2.04612      16.51044
 H     11.78833      2.53776      16.05342
 H     11.12001      0.97489      16.62523
 H     10.71711      2.48659      17.48606
 C      9.75753      2.62657      14.44986
 C     10.31390      3.64228      12.44920
 C      8.89666      3.51221      12.48047
 C     10.97433      2.98676      13.64477
 H     11.60529      3.70023      14.18670
 N     10.98386      4.20489      11.47498
 H     10.43875      4.58049      10.69565
 C     12.44811      4.36571      11.35418
 H     12.88281      4.03316      12.29731
 C     12.75307      5.84949      11.14566
 H     12.28282      6.21451      10.22574
 H     13.83512      5.98464      11.05829
 H     12.39059      6.44456      11.98908
 C     12.95427      3.48956      10.20708
 H     12.71332      2.43769      10.38354
 H     14.04072      3.59318      10.12892
 H     12.50588      3.80285       9.25808

56
[CpN3H]+ ([4].+), -1096.40167436
  C      11.798034      1.804487     13.248836
  C      11.239608      0.764927     12.496449
  H      10.193468      0.814351     12.204109
  C      13.142356      1.735395     13.622257
  H      13.576694      2.543203     14.206123
  C      13.924939      0.641869     13.244851
  H      14.969819      0.599247     13.539900
  C      12.020067     -0.326103     12.117191
  H      11.579336     -1.126501     11.529104
  C      13.366067     -0.390250     12.489981
  H      13.973909     -1.240439     12.193171
  C       8.037094      3.937994     11.355110
  C       8.041427      5.252515     10.856681
  H       8.649272      6.008276     11.347503
  C       7.231825      2.980417     10.712620
  H       7.231297      1.956579     11.075773
  C       7.256357      5.601017      9.756993
  H       7.267456      6.624186      9.391161
  C       6.452567      4.643321      9.135882
  H       5.838876      4.915138      8.281600
  C       6.443826      3.331769      9.618566
  H       5.826307      2.578287      9.137003
  N       9.716256      2.092942     15.689656
  N       7.330370      2.624320     14.258074
  C       8.547280      2.905972     13.720925
  C       8.418673      1.884409     16.343356
  H       8.171436      2.775821     16.934522
  H       8.509449      1.031566     17.021790
  C       7.329971      1.603537     15.313989
  H       7.474813      0.608914     14.870808
  H       6.358022      1.625727     15.809600
  C       6.049317      3.004476     13.678052
  H       6.149867      3.949336     13.144629
  H       5.334036      3.132576     14.495535
  H       5.664897      2.239920     12.990204
  C      10.915965      1.867550     16.485729
  H      11.772088      2.358328     16.024548
  H      11.116928      0.793283     16.573647
  H      10.763049      2.283141     17.486957
  C       9.721981      2.606799     14.445868
  C      10.298207      3.673363     12.446195
  C       8.906240      3.554589     12.484479
  C      10.940621      3.003535     13.653668
  H      11.565440      3.712243     14.211228
  N      11.014601      4.202239     11.447915
  H      10.494445      4.565220     10.651847
  C      12.471144      4.400610     11.399860
  H      12.857240      4.151173     12.390096
  C      12.758673      5.875444     11.107014
  H      12.327225      6.163669     10.140992
  H      13.839349      6.044422     11.064266
  H      12.332944      6.516931     11.885096
  C      13.101024      3.473147     10.357001
  H      12.878689      2.426058     10.581494
  H      14.187978      3.606204     10.347972
  H      12.716329      3.706322      9.357401

57
[CpN3H2]+ ([5]+), -1097.00157727
  N   9.44356941881020      8.78025874342743      5.88658733416425
  N   11.99095855744175      4.65747703203526      5.73851868890012
  H   11.71365561496243      3.74052101251332      6.08258887594593
  N   7.88561318942363      6.86297684926655      7.23015527197784
  C   12.19445553245632      7.66301755086009      4.78272038137492
  C   8.34179738939368      5.26325352518054      4.46102505274573
  H   8.60812645425396      6.30160125088239      4.28808482752940
  C   8.49038788643806      3.24527758405411      5.77480119391344
  H   8.87440705881783      2.71508181502907      6.64296257109950
  C   11.13693855124873      6.98689717825113      5.57365234676053
  C   7.49900784256054      4.61266935749250      3.56054947398331
  H   7.11416702217542      5.15165263968184      2.69897450304714
  C   8.84260130781336      4.58512435042188      5.57980092519140
  C   11.09732639256859      5.62352116922046      5.91672154648149
  C   9.77954451861357      5.25435383240101      6.57443356251572
  H   9.95461004726240      4.56486805933487      7.40419856854762
  C   9.97525325164081      7.59300617159970      6.11746258625488
  C   7.64850351412951      2.59140579974166      4.87214923926172
  H   7.38216390271690      1.55125117189802      5.03944848778951
  C   9.31591180591284      6.63938253510332      7.08992768570711
  H   9.81967779662537      6.79189535942862      8.06555569305284
  C   14.01913185385801      9.25951642282373      4.63739454684660
  H   14.65984099088716      9.99599222299209      5.11469564677607
  C   9.96308559027342      9.75093273501469      4.91410681240359
  H   10.65702478433682     10.44133951456443      5.40273349583905
  H   9.11182861733983     10.31245447637805      4.52397974607662
  H   10.46405104790509      9.23872150183976      4.09590713975329
  C   12.37198220715888      7.36393701805157      3.42271411986046
  H   11.72424431166555      6.63057114489269      2.94997774133795
  C   13.40280660790486      4.75025727372903      5.30935525060700
  H   13.46221830610644      5.51885343175453      4.53896966957580
  C   7.14949364853438      3.27451984231497      3.76272939466210
  H   6.49238399122413      2.77000364826962      3.05970012704238
  C   7.72646846853119      8.26700104983206      7.63072450950516
  H   8.30777220013134      8.48293759642924      8.54580589805506
  H   6.67210336001297      8.45939503055986      7.84606083219993
  C   13.02882860218112      8.61756461513523      5.38146674943532
  H   12.89893725902045      8.85414841847645      6.43386656131771
  C   8.15812653417958      9.18120864462838      6.50090739280651
  H   7.41343558089144      9.18282745483693      5.69677641906674
  H   8.27366269553730     10.20668539589311      6.86495810786581
  C   13.36259551382469      8.00511053789442      2.67996071936201
  H   13.48801113881022      7.76464155688699      1.62775536438057
  C   7.31008792726011      5.96450975373956      8.23706004724405
  H   7.40919129094518      4.92747852097647      7.90601199823523
  H   6.24762830767044      6.19712782125005      8.34850568604416
  H   7.80360549039009      6.07149536405387      9.21957557490398
  C   14.28133406754141      5.15408495339445      6.49677307985391
  H   13.95203301281338      6.11022725195793      6.91463902931808
  H   15.32103987231143      5.25799651221929      6.16929889735415
  H   14.23681873563480      4.39299110987449      7.28392728126546
  C   13.80335464594413      3.40341642050451      4.71452170415574
  H   13.69640784943314      2.60553136241559      5.45957813370032
  H   14.84974228724041      3.43641852966789      4.39758770341729
  H   13.18402398659740      3.15731495135574      3.84599605796427
  C   14.18921078592173      8.95488673194247      3.28536572259689
  H   14.96094137471508      9.45431819562582      2.70624402292609

55
[CpN3]., -1095.92191721
  N   5.42677172107218     10.27917576839185      0.80275605703396
  H   5.35540643453826     10.80569643256625     -0.06702919782485
  N   6.52469732260965      6.05762447928154     -1.49301883642773
  N   6.39661481077957      5.43581906705802      1.26569872445625
  C   6.09887476864549      6.71629939536439      0.84636714833997
  C   5.66410231852948      9.11972315464265     -2.00155292847677
  C   5.77385198272622      8.95689872314388      0.56040014620641
  C   5.95884677616192      8.40926606717160     -0.75806658055804
  C   6.17633720538164      7.01778665527130     -0.57358661293137
  C   5.70613257610059      8.12632052543545      3.00088938694165
  C   5.85646325381345      7.92029387993326      1.55124907553348
  C   6.52566287152908      9.04794357740585      3.68293635993251
  H   7.29053504809723      9.58458451934405      3.12742494016013
  C   6.13393099932790     10.43018147090974     -2.24484717229604
  H   6.80808276891807     10.89955069519532     -1.53204069504132
  C   4.29680746626307     10.64117365497364      1.69677356335326
  H   4.54268740071276     10.28927156513486      2.70068791965505
  C   6.06928227827176      4.40193900303096      0.28156436885591
  H   4.98068725919263      4.34498997564043      0.12401056358190
  H   6.41266968994634      3.43812599061551      0.66411992753062
  C   6.36996029633632      9.28184769469013      5.04831063059577
  H   7.01788555248067      9.99731012272153      5.54883991773749
  C   4.84981081706852      8.53472631618867     -2.99897565032659
  H   4.46037291288114      7.53295605706538     -2.83810343446693
  C   5.79376386630820     11.12107759690343     -3.40873586981003
  H   6.17522261376472     12.12761209447505     -3.56297578232140
  C   5.39318237168688      8.59457023329463      5.77529251235018
  H   5.27333797416893      8.77387867228493      6.84031815589965
  C   4.71741554596764      7.45603310309392      3.74706460584209
  H   4.05335140577045      6.76229976315974      3.23932075869044
  C   7.15614140128284      6.39063554515428     -2.76556307685028
  H   6.49712305084003      6.16842433013623     -3.61359064924605
  H   8.07090505979598      5.79468521746632     -2.87216834340029
  H   7.42095636704248      7.44783958197459     -2.78891863640013
  C   6.78481018095591      4.69391753864959     -1.02606050836720
  H   7.86993101250501      4.55698733034713     -0.89419056930168
  H   6.44769277718729      3.98977497654882     -1.79588868072008
  C   6.44120260815634      5.03190447839086      2.66057002077072
  H   6.93719581332935      5.80236432833383      3.25236548393884
  H   7.02018354507563      4.10592695549085      2.72722535877105
  H   5.44190622077776      4.85034751001701      3.08413939712126
  C   4.98949383284956     10.52201491664275     -4.38044956433891
  H   4.73098514946124     11.05710650613023     -5.28998328691271
  C   4.56890621175808      7.67927915410420      5.11552583008455
  H   3.79730228379757      7.14695622654492      5.66638092401371
  C   4.52616770565524      9.21840914175763     -4.16713764133369
  H   3.89581248757493      8.73772171226105     -4.91158971285847
  C   2.98983395200192      9.98004076171997      1.24741950228662
  H   2.71229000097067     10.31828989553618      0.24146074509663
  H   2.17498418481241     10.23235971745937      1.93576676982007
  H   3.09728835068598      8.89015991228719      1.22772878537270
  C   4.19191089108146     12.16358362851521      1.71909815745161
  H   5.12599567754112     12.61442014653784      2.07121985692622
  H   3.38149415955528     12.47990489616575      2.38353017137521
  H   3.97909876625483     12.55104933743977      0.71430766448460

2
H2, -1.18079022
  H   0.00000000000000      0.00000000000000      0.12779403282095
  H   0.00000000000000      0.00000000000000      0.87220596717905

21
ferrocenium (Fc+), -1650.88246452
  Fe  -0.00010758076401      0.00001583124821     -0.00758234245151
  C   0.91399617030878      1.50342184053084      1.19997972375640
  C   1.88470939174210      0.80897403878344      0.42418077275138
  C   1.54118200315344      0.96191295845805     -0.95786657237566
  C   0.34567113206224      1.75428454557696     -1.02477615447859
  C   -0.03491613854225      2.08326620536842      0.31378222860563
  H   0.86495655314714      1.52477816599724      2.28083065161821
  H   2.71181180848517      0.23071416564076      0.81400442801516
  H   2.07804098672290      0.54309526097552     -1.79807154499638
  H   -0.18410194827647      2.03703805786273     -1.92436507777744
  H   -0.92063007778286      2.63188874959948      0.60579621805070
  C   -0.91401598291704     -1.50343293692637      1.19999514887330
  C   -1.88473620168828     -0.80894306397147      0.42416275967998
  C   -1.54123303154413     -0.96195061660361     -0.95788661021672
  H   -2.71161626062811     -0.23061939843892      0.81436085024721
  C   -0.34580311428863     -1.75447197864100     -1.02467409470625
  C   0.03484135915329     -2.08337873534475      0.31383987585728
  H   -0.86502685104542     -1.52455449217383      2.28085236163905
  H   0.18433407296935     -2.03655955445343     -1.92426227888714
  H   0.92056309955519     -2.63214966550335      0.60554901118946
  H   -2.07789938982238     -0.54334937798491     -1.79831935439407

21
ferrocene (Fc), -1651.05147346 
  Fe  -4.75622187672610     -6.84355009380377    -13.65054882252002
  C   -5.97562281295694     -8.12809248727230    -14.65880761639006
  C   -5.13426080608683     -7.41085367517427    -15.57106352280155
  C   -3.77075778519508     -7.68415092840491    -15.22399111910794
  C   -3.76935219012861     -8.56988217055840    -14.09707131357848
  C   -5.13212001063038     -8.84436517793677    -13.74781648837477
  H   -7.05784097756445     -8.11081807110751    -14.64390816474383
  H   -5.46961930709215     -6.75704493682885    -16.36589974121043
  H   -2.89587347177694     -7.27294983720490    -15.71109821561949
  H   -2.89323758439069     -8.94446998672628    -13.58348777065189
  H   -5.46551313293993     -9.46259209510180    -12.92421509762172
  C   -5.97558154835675     -5.55897559332587    -12.64234594801219
  C   -5.13428409175814     -6.27621681722660    -11.73003986512941
  C   -3.77074915993518     -6.00292488535533    -12.07701356197913
  H   -5.46944849884466     -6.92995223802175    -10.93506003204807
  C   -3.76926211676598     -5.11723003134681    -13.20395798359282
  C   -5.13200080322328     -4.84272165995479    -13.55330522097423
  H   -7.05780759430752     -5.57606394601363    -12.65701226599880
  H   -2.89317874080484     -4.74236875467865    -13.71739839456549
  H   -5.46556526090294     -4.22437212497539    -14.37674520329822
  H   -2.89584222961259     -6.41387448898140    -11.58973365178143

21
Me3PyH+, -366.79584026
  C   1.48719442377563      0.19287515188147     -0.07257805070122
  C   0.80291276167527     -1.00810087777705     -0.02368565901158
  C   -0.59915347427213     -1.03188549968173      0.02796135312158
  C   -1.28760654860504      0.18740682726471      0.02869192648301
  C   -0.59916927721262      1.38929955352630     -0.01996000292892
  N   0.75565247392246      1.33797235728299     -0.06892284584952
  C   2.97274896770132      0.32830553630337     -0.12671467471108
  H   1.37172035996000     -1.93163049659646     -0.02567562281338
  C   -1.33507091397089     -2.33665423305879      0.07951602596429
  H   -2.37101329923089      0.20917633668171      0.06824293368701
  C   -1.23888382145296      2.73832275637498     -0.02025284858642
  H   1.26270496193347      2.22364665606708     -0.10212199052030
  H   3.27352354403394      0.87713666587948     -1.02630658344163
  H   3.43939372676330     -0.65751928198394     -0.13645429189925
  H   3.33544632627589      0.88812638485831      0.74295686705430
  H   -1.00691845800858     -2.92251248275851      0.94572444236486
  H   -1.10914845321112     -2.93111777873307     -0.81354082895921
  H   -2.41463029353452     -2.18394374442926      0.14001179925414
  H   -0.90684562916733      3.31706871628768      0.84925132931538
  H   -2.32443232961852      2.63835480673055      0.01093159220822
  H   -0.95494504775668      3.29497264588018     -0.92061487003028

20
Me3Py, -366.34042758
  C   1.45455168959989      0.21202600234241     -0.00007597182924
  C   0.79341834879423     -1.01839959880896      0.01130971794578
  C   -0.60479222912788     -1.05890923672681      0.01473828563310
  C   -1.28113295330230      0.16462179493169      0.01108207731770
  C   -0.55813682103395      1.36077544708073     -0.00026969928396
  N   0.78935402894920      1.38482291087530     -0.00624280710580
  C   2.95777894880517      0.29538988322564     -0.00239540458612
  H   1.36958662572176     -1.94027458480786      0.02040281574664
  C   -1.34876592655304     -2.36676708393090     -0.00243491395323
  H   -2.36787045613574      0.19101803516354      0.02015066274451
  C   -1.25253730152163      2.69659662965987     -0.00338567334353
  H   3.41195575445934     -0.69908965193986     -0.00156703027433
  H   3.31176231943172      0.84361664022699      0.87869912075009
  H   3.30877168369870      0.84107623417970     -0.88618967216604
  H   -0.80557497370224     -3.13789624306118      0.55263775313294
  H   -1.46329867711101     -2.72440510898304     -1.03401853151116
  H   -2.35058289742878     -2.25881344169018      0.42380673470306
  H   -2.33953559378727      2.58005504721745      0.00340979894530
  H   -0.96718831204804      3.27385112601933     -0.89080250943443
  H   -0.95695325770815      3.28374519902615      0.87410524656872

