73
[S1] in ground state
  Ru  0.30800817252148     -0.03276248926429      0.77694047913713
  N   0.66009501546385     -2.01441113203809      0.15523685149259
  N   0.73098896698455      0.24896381169463     -1.13675851388130
  N   -2.29540562518802     -0.46523948624484      1.97915056867517
  N   -0.16166508491292     -0.32982780720861      2.82356713664034
  N   0.19998117254504      2.06808628307179      0.65209866715883
  N   -2.69280051830184     -0.26788432817575     -0.16850804328884
  C   0.79635670946975      1.51436986248425     -1.61461023290011
  C   -1.68658295172566     -0.25361850493444      0.73752460535142
  C   0.47160523749424      2.54413687869417     -0.60257606120444
  C   -1.47297515422561     -0.50648972384956      3.11378445537455
  C   -3.68832853225676     -0.61011186889870      1.83382885392601
  C   3.54619400089256      0.26520931392750      1.33091099607934
  C   -4.75666221947526     -0.83009790870459      2.71089258344272
  H   -4.63057997739014     -0.92951669552397      3.78627576537131
  C   1.06585855905725     -0.82010180160406     -1.89673164593693
  C   1.15240341007104      1.74068568245390     -2.94535841811140
  H   1.21616866802310      2.76015482817974     -3.32409662290709
  C   1.00284967899396     -2.10582975927946     -1.16695217967436
  C   -0.11248548866431      4.31712959458356      1.43112572433207
  C   0.73577304237418     -0.34889796284531      3.83013962119458
  H   1.77669826854712     -0.20269824316107      3.53917038303778
  C   0.44502418940731      3.91677172351056     -0.87260956961557
  H   0.65441985226313      4.28230744502173     -1.87840275604224
  C   0.60913551601127     -3.13289332152836      0.89623866113852
  H   0.34111344025521     -3.00767933353055      1.94707403562100
  C   -0.07687075317423      2.93844768652046      1.63620399135529
  H   -0.27607930522768      2.51119353834395      2.62079791643785
  C   0.14842047213718      4.81426836937690      0.15321273918946
  C   0.88146226321665     -4.39507407464492      0.37009157014309
  C   -1.92033657573685     -0.70751172762956      4.42493553878160
  H   -2.97264109884145     -0.85088276011249      4.64819072566930
  C   0.37028216136844     -0.54195337126162      5.15685837141733
  C   -6.26594534888573     -0.79659308941514      0.78127204389353
  H   -7.28305415064219     -0.87452138259096      0.38923275041719
  C   1.42697722522843     -0.64128491447685     -3.23360976542999
  H   1.66500460641745     -1.50619463891437     -3.85154307509523
  C   -2.57943990544725     -0.10519088046366     -1.60934057352052
  C   1.22159836306954     -4.50281200554329     -0.97934315464183
  C   -6.04138915528879     -0.92076888099943      2.16157510850863
  H   -6.88716011213262     -1.09322049425143      2.83174266381482
  C   1.28367088634368     -3.34449507687665     -1.75385367222704
  H   1.55087842404980     -3.40224579713947     -2.80929722633976
  C   1.45913743304836      0.65328841281831     -3.78612012368087
  C   -3.92538889241040     -0.48368812033023      0.45128246921484
  C   -5.20402474069132     -0.57426612326082     -0.10002543601898
  H   -5.36686862708080     -0.47674370617245     -1.17453202408043
  H   -0.34458300146680      4.98008214544352      2.26677762564633
  H   0.82423009583653     -5.27212151836811      1.01754621650059
  C   -0.98265633327705     -0.72404963934601      5.45500816445188
  H   -1.31428178800952     -0.87922613399196      6.48433563108068
  H   1.13573243508596     -0.54853602075038      5.93489678189414
  N   2.38084345267011      0.15442487466844      1.16190398321354
  S   5.15470193345036      0.41669172339157      1.57642632492276
  H   -3.23900028607652      0.70905652644240     -1.94465672170919
  H   -1.54931013151069      0.14139616632011     -1.87017983123387
  O   3.51811324939125      0.70175100280718     -9.99937766301653
  C   2.75887945859782      1.42473231954811     -9.38960997521714
  O   2.13227424070425      2.46381047856275     -9.96527740437479
  H   2.40531537235987      2.49401364528036    -10.90286037229409
  H   -2.87279699449903     -1.03519150354589     -2.12021208910054
  H   1.43904405683191     -5.47568660103851     -1.42622565215704
  H   0.12400489407961      5.88816868934766     -0.04562179676883
  C   1.80280218780314      0.86667198784856     -5.21655023647244
  C   2.70996803963166      0.01720810095207     -5.88304993997279
  C   1.21493594604751      1.92095907411664     -5.94409142066031
  C   3.01302665118282      0.21405626361066     -7.22791988450024
  H   3.20108399555669     -0.79430116444035     -5.34167100640647
  C   1.51413445160797      2.11686898063008     -7.29111454828195
  H   0.49332906381945      2.58243314176858     -5.45997025741602
  C   2.41581575291353      1.26242114143824     -7.94654126179765
  H   3.72153328615117     -0.44331542395415     -7.73606042689022
  H   1.03873845356327      2.93197572345197     -7.83879042165917

73
[S1] in S1 excited state
  Ru  0.31059387000769     -0.02772141271483      0.75291946093857
  N   0.55365957753565     -2.01152302844711      0.08246479650598
  N   0.65524352145907      0.24305677354869     -1.20114972893917
  N   -2.24300116818969     -0.48356657097718      2.06488532763770
  N   -0.07215276095747     -0.30631359240432      2.81874070989047
  N   0.04041339014603      2.05342607822822      0.55786316308246
  N   -2.73017635348481     -0.31944389193100     -0.06620473016834
  C   0.70584637632611      1.52004558646044     -1.68911840939633
  C   -1.70160920272576     -0.28448880159013      0.79949719353540
  C   0.32734058238566      2.53194923319600     -0.70364885059124
  C   -1.36762604261079     -0.49811013338224      3.16413562978319
  C   -3.63891357590364     -0.64338511057643      1.97954099637387
  C   3.50520514933472      0.33402777717600      1.10602574613358
  C   -4.66750340158615     -0.85919635326974      2.90607865345222
  H   -4.49392269277303     -0.94214569274445      3.97604049186185
  C   1.01702852378954     -0.83485599674860     -1.96152894624948
  C   1.08552134005611      1.74202483833673     -3.00603001625346
  H   1.13030431872068      2.76477869134310     -3.37740796515144
  C   0.92154493654079     -2.10599927307812     -1.24350133005281
  C   -0.44235032725994      4.27667254846920      1.31905900758809
  C   0.86837070671447     -0.29787889498506      3.78550516080587
  H   1.89413717442135     -0.13906339799106      3.45139020637847
  C   0.23464953272714      3.91063667550648     -0.96748404156577
  H   0.46037697143770      4.28414092513297     -1.96715135142341
  C   0.41917607625319     -3.12960689080065      0.82238247660217
  H   0.11894781995022     -2.98824043101990      1.86285362513219
  C   -0.33953095085631      2.90757545293011      1.52830267728031
  H   -0.55900714995531      2.46635961740553      2.50291074680993
  C   -0.14715093804772      4.78523154133075      0.04177478172824
  C   0.65442500319170     -4.39775031506064      0.30713505871683
  C   -1.75753896830608     -0.68899490930811      4.49413949684150
  H   -2.79703597906675     -0.84535777297624      4.76367716164231
  C   0.56078368897113     -0.47882449166257      5.12811017160132
  C   -6.25453934122247     -0.86123658823150      1.03710864446798
  H   -7.28728313576823     -0.95083858240393      0.69164220734203
  C   1.40935569742551     -0.64986572579073     -3.28049725806656
  H   1.67045160316470     -1.51944549215343     -3.88193981073442
  C   -2.65751057764233     -0.16210825462407     -1.51408826946945
  C   1.03844402055843     -4.51488673662675     -1.04024994447509
  C   -5.97065731387768     -0.96523137351434      2.41123585787337
  H   -6.78741491451595     -1.13320819416927      3.11741394588395
  C   1.16846253195655     -3.36807609776533     -1.81336492682449
  H   1.45800188453831     -3.43836839752939     -2.86260290416962
  C   1.45001909433854      0.65474218657554     -3.84849871263101
  C   -3.93472950976952     -0.53751692097202      0.60588577891630
  C   -5.23538954033529     -0.64410644607917      0.10836900746368
  H   -5.44319401338860     -0.56084796563246     -0.95946264857063
  H   -0.74760909578512      4.92816823687280      2.13957150580649
  H   0.53865055808294     -5.27272112706653      0.94890724934838
  C   -0.77646513099438     -0.67773461631921      5.48342878500040
  H   -1.06226472866725     -0.82472618702767      6.52752284566348
  H   1.35701325683607     -0.46342721200858      5.87424556006616
  N   2.33063259086440      0.19768476827259      1.00507571660415
  S   5.10678484589062      0.51803337122937      1.26015069900745
  H   -3.29503050320093      0.67878023839322     -1.82378039135846
  H   -1.62179491904946      0.03406305677535     -1.79941709852029
  O   3.69298435041824      0.64051411265011    -10.00686068959580
  C   3.08505922655483      1.47101247567487     -9.35892501904092
  O   2.73632330180778      2.66659865871895     -9.87796695839191
  H   3.05997977938725      2.68927022479489    -10.79883821783111
  H   -3.01204688529830     -1.08113614038382     -2.00360161182184
  H   1.22907231721879     -5.49677132627350     -1.48013516850938
  H   -0.22050909444353      5.85654759119038     -0.16022580668572
  C   1.85911257862436      0.87189944823634     -5.24561177338304
  C   2.56975739913470     -0.11794771112922     -5.97353692939412
  C   1.56061359704520      2.08063727373961     -5.92576016599440
  C   2.95688475571656      0.08986919038926     -7.29136037703909
  H   2.84428510953897     -1.05898307626056     -5.49385149804086
  C   1.94642281380615      2.28880817564262     -7.24536236627242
  H   0.99499919900241      2.86708768224406     -5.42323532080413
  C   2.65273049927102      1.29581223368834     -7.95213847583354
  H   3.51150367330009     -0.68209088468811     -7.82950592253729
  H   1.69214497123111      3.22808735416543     -7.73974690797925

73
[S1] in S2 excited state
  Ru  0.33197947883250     -0.03837790716089      0.78017296300782
  N   0.65391164361283     -2.02646171514868      0.15200083300383
  N   0.68645994488072      0.23487318937429     -1.18283591312489
  N   -2.26947190845068     -0.47434617036542      2.01441847745889
  N   -0.12028966501526     -0.32538071561183      2.83087417327032
  N   0.14533857883968      2.05665241090186      0.63316273932364
  N   -2.70043849029566     -0.30173116843933     -0.12754891026273
  C   0.72529868069230      1.51010735651791     -1.65076949547457
  C   -1.69003239904967     -0.27902576716044      0.76342064715095
  C   0.38924994702625      2.52299562946074     -0.64631867323528
  C   -1.42666725665833     -0.50367339971804      3.13823660493603
  C   -3.66571868655252     -0.61667291435548      1.89386627138885
  C   3.50101163982193      0.31122280028568      1.16383640083292
  C   -4.72046801581743     -0.82011269550712      2.79253251306368
  H   -4.57689873225184     -0.90700151449250      3.86657675973755
  C   1.03546363460459     -0.84707958289437     -1.92569757719994
  C   1.08461267943503      1.73452003590230     -2.98473926278369
  H   1.13964685658909      2.75351856437855     -3.36349439031981
  C   0.97853129902592     -2.11476095433839     -1.18930836955125
  C   -0.25363672518261      4.30076541295606      1.39149141409958
  C   0.79122785674465     -0.33353120000634      3.82567163852170
  H   1.82911796128944     -0.18567104244324      3.52571452117167
  C   0.31221212629340      3.90235396676056     -0.91851891532054
  H   0.50217701691832      4.26386915043113     -1.93002698587131
  C   0.58181227860487     -3.14772002425474      0.89064781924874
  H   0.31907079590500     -3.01514475839463      1.94283777695266
  C   -0.16801894846776      2.92951147474893      1.60691069393720
  H   -0.35193632655422      2.50251192610035      2.59561000015381
  C   -0.00745110577165      4.79452099297500      0.09713587274817
  C   0.82911345790422     -4.41229982468745      0.36701116758348
  C   -1.85663629053355     -0.69643208710475      4.45556838935727
  H   -2.90523584367410     -0.84224699390102      4.69355142904313
  C   0.44302629436856     -0.51756480178735      5.15825445608317
  C   -6.26015358917177     -0.79813777819956      0.88503856450436
  H   -7.28457777701516     -0.87290663555650      0.51220490884865
  C   1.40710797086654     -0.66518448905454     -3.26304117698240
  H   1.66358960195381     -1.52841478482137     -3.87465261287662
  C   -2.60444730950697     -0.14429141019821     -1.57364058939498
  C   1.16472761905726     -4.52213508663865     -0.99430527340172
  C   -6.01318211654794     -0.90817195938804      2.26460571086883
  H   -6.84940894132819     -1.06627938478718      2.95002657727533
  C   1.23719070828769     -3.37088025926647     -1.76911903221906
  H   1.49192909261820     -3.43443300752268     -2.82782866367251
  C   1.42561092082725      0.63983188549491     -3.81801845047624
  C   -3.92493359470694     -0.50526115599722      0.51423931164884
  C   -5.21311308363575     -0.59320659733496     -0.01663627391957
  H   -5.39244799792538     -0.50511275376503     -1.08926014770487
  H   -0.50771626389378      4.96415494698982      2.21994849288685
  H   0.76062339745778     -5.28879396351835      1.01362833929068
  C   -0.90573574804794     -0.70200545274231      5.47428059530478
  H   -1.22391636235150     -0.85082165399959      6.50867723245928
  H   1.21842705456590     -0.51531103110347      5.92624882166256
  N   2.32838876975809      0.17790432016684      1.04842328308911
  S   5.10238239544341      0.49264641429826      1.32575020591745
  H   -3.21598068730186      0.71306084088584     -1.89129114983582
  H   -1.56276479706745      0.02550644868691     -1.85073897436988
  O   3.61708891760591      0.69344402452796     -9.99421663596374
  C   2.92404582736689      1.46865064763167     -9.36595863687034
  O   2.43671560279511      2.59975408439803     -9.91194691539611
  H   2.74592579323108      2.63519368210354    -10.83765399259258
  H   -2.97679920757295     -1.05289953405857     -2.06947621855690
  H   1.36487720817317     -5.49867021531661     -1.44169062963751
  H   -0.06771955087213      5.86535706048045     -0.11139643620233
  C   1.80397819291827      0.85877312995956     -5.23043475208789
  C   2.60349812199934     -0.07497732245223     -5.93318625129185
  C   1.37732120320724      2.01226037644382     -5.93075997949589
  C   2.95814616104192      0.13634981210825     -7.26129151907549
  H   2.97504205643258     -0.96747241074978     -5.42644243363222
  C   1.72680646905744      2.22253445832732     -7.26138943873977
  H   0.73944525585204      2.74687434207265     -5.43595791708630
  C   2.52425689211644      1.28643979829741     -7.94603432396029
  H   3.58486183343618     -0.58799132403903     -7.78611585265658
  H   1.37384818376219      3.11623426461574     -7.77863283458828

73
[S1] in S3 excited state
  Ru  0.33227589091552     -0.03643690977655      0.78159801807343
  N   0.65403992592470     -2.02451354241335      0.15369240003811
  N   0.68789966691420      0.23746254557851     -1.18124095587957
  N   -2.27002674409985     -0.47492308949823      2.01351726092640
  N   -0.12159764529394     -0.32335709028790      2.83163951201382
  N   0.14666472604191      2.05914088058586      0.63440284818388
  N   -2.69952860228619     -0.30312541675536     -0.12879766705058
  C   0.72735067949679      1.51259078834147     -1.64929088617987
  C   -1.68989928234814     -0.27892138389066      0.76300355789986
  C   0.39172034611367      2.52563150482121     -0.64475930745609
  C   -1.42800724846010     -0.50292280416420      3.13804860750827
  C   -3.66592577418878     -0.61948481004944      1.89184722768427
  C   3.50236500552983      0.30550672901776      1.16043322324081
  C   -4.72106650992371     -0.82426764600098      2.78976157856397
  H   -4.57822043100792     -0.91030226322051      3.86396897976629
  C   1.03601517549200     -0.84501332842450     -1.92410667912991
  C   1.08626213740445      1.73669130772510     -2.98334789214907
  H   1.14167971584278      2.75562421954034     -3.36223123474591
  C   0.97836933782964     -2.11256534520221     -1.18788033182593
  C   -0.25040981190923      4.30343154316179      1.39309435933917
  C   0.78910040883824     -0.33000649219867      3.82726127015156
  H   1.82708231488572     -0.18122686873684      3.52806061817414
  C   0.31614042001023      3.90510472776794     -0.91669663796287
  H   0.50689937965944      4.26658490106333     -1.92806667816541
  C   0.58179880486278     -3.14601613902622      0.89197541341222
  H   0.31944898347058     -3.01366815805174      1.94430499566336
  C   -0.16639389920392      2.93206982801897      1.60823123232737
  H   -0.35159902531754      2.50505601812547      2.59668529252659
  C   -0.00307697927642      4.79735493054146      0.09904284002215
  C   0.82837536269462     -4.41050055834957      0.36795507170659
  C   -1.85886294979379     -0.69561371172777      4.45507239594677
  H   -2.90751640757567     -0.84249116355453      4.69216990318898
  C   0.43996921122494     -0.51377512490094      5.15961442894919
  C   -6.25917629264678     -0.80589434031402      0.88094792177836
  H   -7.28314657458865     -0.88276734824774      0.50729335241439
  C   1.40736900753591     -0.66330314027263     -3.26153933974013
  H   1.66343883104898     -1.52664406618072     -3.87316991487253
  C   -2.60219862747877     -0.14753585879087     -1.57497506123471
  C   1.16341497270731     -4.52016695887886     -0.99358482791345
  C   -6.01317867100775     -0.91479700857217      2.26078575469022
  H   -6.84971795691477     -1.07403842057031      2.94556244830422
  C   1.23617452779401     -3.36880671832921     -1.76811219101793
  H   1.49040053195232     -3.43227501460503     -2.82694760867353
  C   1.42630263807777      0.64165310873865     -3.81660307244550
  C   -3.92420287845873     -0.50884644916158      0.51196875203715
  C   -5.21176809138353     -0.59948369117414     -0.01995780281017
  H   -5.39033191851432     -0.51235675600204     -1.09278811462655
  H   -0.50423657299145      4.96691039948006      2.22156560846420
  H   0.75982353992969     -5.28717037257879      1.01432561299154
  C   -0.90886297360131     -0.69965230051923      5.47462775045426
  H   -1.22775643925162     -0.84835942165354      6.50881609785734
  H   1.21469958101008     -0.51028558157340      5.92828096023506
  N   2.32855247236098      0.17813520646507      1.05043085814353
  S   5.10525365443294      0.47932829550050      1.31508956334584
  H   -3.22537362011433      0.70017510154249     -1.89565805368454
  H   -1.56246184303687      0.03719268737953     -1.84989499777210
  O   3.61393293484054      0.69317368856679     -9.99418707953047
  C   2.92073279039880      1.46823524618600     -9.36590188084139
  O   2.43199181894016      2.59850684846826     -9.91234317898756
  H   2.74041162474415      2.63359767916596    -10.83831964807965
  H   -2.95997116855096     -1.06239081402919     -2.07018856553835
  H   1.36288452416667     -5.49670221414210     -1.44127684712387
  H   -0.06213865108424      5.86832005627863     -0.10915219874492
  C   1.80393456450444      0.86004821914846     -5.22930404435203
  C   2.60323899211037     -0.07381668985398     -5.93215735398290
  C   1.37657464450123      2.01320567893062     -5.92979217349312
  C   2.95688159782544      0.13702935367182     -7.26060314016574
  H   2.97534737805921     -0.96595251022473     -5.42518800457398
  C   1.72502054697252      2.22291139402896     -7.26078651925212
  H   0.73900746106636      2.74790579803254     -5.43471846693769
  C   2.52214782712746      1.28665993566232     -7.94557807297970
  H   3.58346338223817     -0.58735352443064     -7.78553097963499
  H   1.37149625281174      3.11629242479924     -7.77819830646839

73
[S1] in S4 excited state
  Ru  0.40117378302461     -0.06886276816122      0.82004784040803
  N   0.75957430737924     -2.05840973332772      0.20110594370116
  N   0.80590164384199      0.21668524856524     -1.11963237855721
  N   -2.26910948524576     -0.45339501463653      1.94176490341344
  N   -0.15974143195306     -0.34268606166161      2.85789381919271
  N   0.24365723646915      2.04148885947479      0.72145932805048
  N   -2.59466626317642     -0.31206994641455     -0.21975432758819
  C   0.78956336246853      1.49036978356677     -1.57418713279392
  C   -1.62825192214432     -0.29489579801110      0.71865424429416
  C   0.46729777770815      2.49298108783581     -0.56793281185915
  C   -1.48191334421669     -0.48825735477595      3.10341083312176
  C   -3.66310692964053     -0.55842876359375      1.75950036694296
  C   3.52222745373064      0.18114780063997      1.47399956915893
  C   -4.76258254986486     -0.71893901561035      2.61175363443050
  H   -4.67215057870609     -0.79843839420912      3.69220459401945
  C   1.12554979051734     -0.85564227498211     -1.86592510314788
  C   1.10220891790064      1.72559314096957     -2.94725766069228
  H   1.12853756528852      2.74195386490034     -3.33375268883641
  C   1.10151067110673     -2.12209110406972     -1.13336756457849
  C   -0.09773040041964      4.29148521756035      1.48646231093296
  C   0.70219350192825     -0.35901176517187      3.89567738145227
  H   1.75677831429500     -0.23907535807857      3.64834887128454
  C   0.39841810024866      3.87831653309775     -0.84095085536493
  H   0.56640662215326      4.23974203167260     -1.85596787456466
  C   0.72295073063170     -3.17655344329317      0.93421934912914
  H   0.44713851937538     -3.05772355395621      1.98493077417506
  C   -0.02389593141779      2.91264938870505      1.69874802386826
  H   -0.18901936631728      2.48890046189887      2.69263532041999
  C   0.11621926231456      4.77340151697567      0.18358357153490
  C   1.01736827150641     -4.43567928343548      0.40604285720471
  C   -1.98028699766457     -0.65537671436511      4.39958166417300
  H   -3.04238290851167     -0.77528649415507      4.58518484775504
  C   0.28512574035525     -0.51976931201183      5.21144575952364
  C   -6.21347827504597     -0.66801446949984      0.63672271816038
  H   -7.22193797126224     -0.71149692983578      0.21816758441973
  C   1.43975389897552     -0.67332948330576     -3.24596772686640
  H   1.64501133808661     -1.53201698951422     -3.88082326246297
  C   -2.43438881676695     -0.17545436797411     -1.66288558709283
  C   1.36953921520174     -4.52297224755273     -0.94816934794623
  C   -6.03271252141838     -0.77139102040464      2.02661376811959
  H   -6.90345766269221     -0.89422809578261      2.67525835673383
  C   1.41281918510739     -3.36535785844914     -1.71907987389296
  H   1.68957748283377     -3.41451798073928     -2.77249425347086
  C   1.41618418874045      0.63290912099335     -3.77474997991761
  C   -3.85503624572576     -0.45970267908428      0.36902389778447
  C   -5.12033760582393     -0.50850671775410     -0.21849467984483
  H   -5.24846676098632     -0.42475075259936     -1.29878314674143
  H   -0.32130952766896      4.95930503343585      2.31963487117583
  H   0.97028132061311     -5.31743115538816      1.04707519142967
  C   -1.08079581538018     -0.66993744313940      5.46346647386599
  H   -1.45208501092150     -0.79978392965713      6.48258233167444
  H   1.02292324397465     -0.52692368236905      6.01545589654973
  N   2.36332427902008      0.10233110358682      1.23163255561790
  S   5.10175264364858      0.29345469431129      1.80060523970835
  H   -2.78384762388880      0.81524949603310     -1.99030917112365
  H   -1.38516957129323     -0.30496330594175     -1.93087804850244
  O   3.35261645740047      0.74297047831189    -10.03311101374286
  C   2.60334306614653      1.45785687311860     -9.40154223426662
  O   1.96959932436523      2.50664689776120     -9.95420645086117
  H   2.22851712624657      2.54799631260137    -10.89534848056829
  H   -3.03060888351809     -0.95049752779809     -2.16417116315262
  H   1.60978839973258     -5.48922474149043     -1.39886845529631
  H   0.06196884837324      5.84450491251793     -0.02756104056732
  C   1.72264204095957      0.85815353396915     -5.21471741072196
  C   2.61266744594765      0.01246981313602     -5.90934980511740
  C   1.12274248155397      1.91951383182988     -5.92275786503328
  C   2.89150639036313      0.22144703560653     -7.25826411722874
  H   3.10821823486880     -0.80579456530113     -5.38302133645775
  C   1.39536123787063      2.12772490091259     -7.27404195138166
  H   0.41438398902082      2.57855025486263     -5.41685729116750
  C   2.28374505464491      1.27862448974941     -7.95500427003714
  H   3.58764302314962     -0.43284779936816     -7.78724354945877
  H   0.91205891258161      2.94911217826974     -7.80526478252207

73
[S1] in S5 excited state
  Ru  0.33244014135000     -0.03208967388741      0.79973068492213
  N   0.66022750133053     -2.02860964113683      0.16355676617025
  N   0.75791853300307      0.25335882183306     -1.14934985386145
  N   -2.28594603140513     -0.46452139728128      1.97768083742189
  N   -0.15108941269152     -0.32985878616740      2.83143195079089
  N   0.19444842920168      2.07869643079865      0.66390029191734
  N   -2.68366973040474     -0.26748361356952     -0.16985754490521
  C   0.79412184250206      1.52276386091218     -1.61209909741667
  C   -1.68093402755450     -0.25435889224486      0.73588048267579
  C   0.46949940839812      2.53917003074970     -0.60786954276063
  C   -1.46466576924757     -0.50624705549427      3.11515534792251
  C   -3.67869212037322     -0.60877599382101      1.83259552518609
  C   3.49292902090241      0.26682769293964      1.31406325773162
  C   -4.74819909874553     -0.82880766024044      2.71078914691129
  H   -4.62265453580352     -0.92843376846667      3.78607646908846
  C   1.07046072232877     -0.82987183334496     -1.89621932097135
  C   1.14330938092560      1.75190460650158     -2.96052694641620
  H   1.19599170600814      2.76796176298759     -3.34736978092090
  C   1.00133812513733     -2.10108350670254     -1.17168280049450
  C   -0.11649134980794      4.32855945612687      1.44143294056722
  C   0.74199184886095     -0.35121110951772      3.84312205222046
  H   1.78552740523494     -0.20647311012373      3.56312812039245
  C   0.44496335523289      3.92284554235905     -0.86981416203284
  H   0.65461076418381      4.28890298172776     -1.87521841818350
  C   0.60823372524948     -3.14296628211343      0.90208901924970
  H   0.33772307011843     -3.01346222079081      1.95258888168585
  C   -0.08070000703357      2.94680979526500      1.64491654632908
  H   -0.28474981399740      2.51631795653063      2.62816931665383
  C   0.14929110352340      4.81781241910572      0.15489009135099
  C   0.88097898832923     -4.40943149430081      0.37796465544132
  C   -1.91719168592583     -0.70755020283788      4.42389669723123
  H   -2.97046700641260     -0.84774724783361      4.64333019969560
  C   0.37076193525664     -0.54472631784834      5.16756352606470
  C   -6.25678361805696     -0.79486051611281      0.77841173800493
  H   -7.27474140116811     -0.87229405577237      0.38783562609938
  C   1.43213364557880     -0.65050243945280     -3.24918882682596
  H   1.65359631234195     -1.51170349620794     -3.87763166689885
  C   -2.56757154718103     -0.10235067066727     -1.61280182359123
  C   1.22252189641944     -4.50732473676070     -0.97814298459842
  C   -6.03197893433623     -0.91906714321944      2.16090469404956
  H   -6.87873460802295     -1.09097367636849      2.83034238612315
  C   1.28291243152402     -3.35246917451650     -1.75387514765819
  H   1.54930405887816     -3.41283386544047     -2.80954057169911
  C   1.45967558519288      0.65335394857895     -3.78884144903055
  C   -3.91591999326266     -0.48260731342346      0.44919433832274
  C   -5.19608962375528     -0.57313976379251     -0.10335393810543
  H   -5.36009048258030     -0.47495858007790     -1.17784349959462
  H   -0.35340783619457      4.99281912436659      2.27344879723530
  H   0.82154491762710     -5.28651649870887      1.02386560986633
  C   -0.98447176612876     -0.72516589450069      5.45938814806871
  H   -1.32051151905220     -0.87967247320156      6.48736238849091
  H   1.13340427503078     -0.55031282175915      5.94834234161186
  N   2.32696563209017      0.15530262229277      1.13992990671771
  S   5.08922030300865      0.40999778790676      1.56311871180270
  H   -3.22957516737904      0.71189704996517     -1.94212171189467
  H   -1.53520635460946      0.14015305384097     -1.86982114234115
  O   3.52008450072945      0.70337782736605    -10.00518434319869
  C   2.75992729941850      1.42424607846950     -9.39153866939538
  O   2.13336812462042      2.46632541327618     -9.96828874709137
  H   2.40736492457704      2.49370814827744    -10.90536341334187
  H   -2.86719504439352     -1.03224197118817     -2.11938472146182
  H   1.43942512496631     -5.47969696602759     -1.42815990003109
  H   0.12604521886173      5.89142698578199     -0.04832133638264
  C   1.80305061856673      0.86667595381853     -5.21585648029467
  C   2.70806870606191      0.01463402050683     -5.88685259522264
  C   1.22037910665320      1.92502769112274     -5.94618909389453
  C   3.01304190170621      0.21207411803746     -7.23066166597658
  H   3.19521566958580     -0.79800061620714     -5.34358515121906
  C   1.51740527866266      2.11897871132999     -7.29323300437462
  H   0.50096588858391      2.58785018088433     -5.46064374773553
  C   2.41790742978177      1.26240831846557     -7.95143423575985
  H   3.72068593104979     -0.44582956094211     -7.73969198873065
  H   1.04074549761646      2.93272546177780     -7.84215814647603

73
[S1] in S6 excited state
  Ru  0.30830946408667     -0.03783047757675      0.82099845567062
  N   0.69065962290208     -1.99988931316309      0.16423137224997
  N   0.74093374551597      0.25074323006889     -1.14941884180725
  N   -2.30543283881551     -0.46721353557793      1.97749417652953
  N   -0.16545830855029     -0.33359322520872      2.83650347347267
  N   0.22891809322015      2.05817692876322      0.65852164055152
  N   -2.69805282379336     -0.27113815734998     -0.16841832620196
  C   0.79041149088952      1.51578247320825     -1.61295820500749
  C   -1.70512635641778     -0.25804929277923      0.73812828968024
  C   0.47690872280415      2.52339473143243     -0.61480126446114
  C   -1.48170082919886     -0.50850387438965      3.11678318301331
  C   -3.69780370773563     -0.61199279131717      1.83259743992967
  C   3.54478229081176      0.26695108774648      1.32183643284804
  C   -4.76653996768506     -0.83044100218312      2.71073749121027
  H   -4.64188087757272     -0.92874724449700      3.78625700078629
  C   1.06343374901757     -0.82369342773025     -1.89635379241116
  C   1.14916934489114      1.75236454932253     -2.97429071853101
  H   1.22254571390533      2.77177788509892     -3.34643069761741
  C   1.01196453514101     -2.08262621513105     -1.17308657436761
  C   -0.11462003292768      4.29212102520046      1.45126045138626
  C   0.73931903491676     -0.35062705945431      3.83792732458949
  H   1.77777302553398     -0.20326678112076      3.54057014469568
  C   0.43833226144227      3.91118178290643     -0.86775221199596
  H   0.64146010255098      4.28405265752889     -1.87196726842750
  C   0.62557905507378     -3.10682560425982      0.91619682346405
  H   0.36583576019657     -2.96960710854169      1.96821099590839
  C   -0.05527786797981      2.91343692114593      1.64998274396699
  H   -0.24271844477663      2.47815985934275      2.63400354372288
  C   0.14224010025234      4.79280277597780      0.16355765394929
  C   0.87205339897151     -4.37679469292400      0.39618428640321
  C   -1.92630673150140     -0.70754934366917      4.42387704985023
  H   -2.97754263446272     -0.85043728686369      4.65129895745260
  C   0.37106835956581     -0.54320150850719      5.16314103326863
  C   -6.27088068267399     -0.79488132397106      0.77335612525572
  H   -7.28838787768060     -0.87179570519068      0.38283068511626
  C   1.42172981012372     -0.64565228260166     -3.26732820236148
  H   1.63449501735609     -1.51183595859047     -3.88987986022374
  C   -2.57257943399085     -0.10223614147579     -1.61143552610968
  C   1.21265399124051     -4.48736793145009     -0.96250117646410
  C   -6.04753857956579     -0.91913493386365      2.15714153617804
  H   -6.89537569378932     -1.09010295260138      2.82485307888239
  C   1.28545473212373     -3.34286443008137     -1.74578105482583
  H   1.55429591202711     -3.41115951731693     -2.80010533528247
  C   1.45205381336233      0.65470059087062     -3.79755850138968
  C   -3.93249385666615     -0.48584143158920      0.44907255972369
  C   -5.21089572933520     -0.57429038089602     -0.10703050565521
  H   -5.37071164029256     -0.47566703253055     -1.18174211760407
  H   -0.35032204908941      4.94924874090138      2.28911513404688
  H   0.80326861917580     -5.24972239071417      1.04631811560097
  C   -0.98321102775756     -0.72375823141117      5.45403580753032
  H   -1.31712805417893     -0.87893384891352      6.48280152612159
  H   1.13290328555968     -0.55039903698704      5.94393509035997
  N   2.37863645661631      0.15738137565144      1.16043783336013
  S   5.15144803378292      0.41666591239161      1.55719808247981
  H   -3.23219464550803      0.71418090768956     -1.93872980029033
  H   -1.53804889138906      0.13918333064086     -1.86007414512666
  O   3.52541372677118      0.70465656514128    -10.01418341669240
  C   2.76501619312550      1.42610232739644     -9.40367071188661
  O   2.13876369700831      2.46783880667417     -9.97851952453573
  H   2.41097332583163      2.49788091052606    -10.91620191943988
  H   -2.87156664483520     -1.03184804329469     -2.11801396912043
  H   1.42198016120024     -5.46526972558885     -1.40313156530185
  H   0.11273011644751      5.86819810001800     -0.02843345460449
  C   1.80080319229218      0.86947429398467     -5.23009115890853
  C   2.70963942480696      0.02040029488382     -5.89446711910388
  C   1.21667559635895      1.92385835565907     -5.95987516068415
  C   3.01739125193868      0.21588377417159     -7.23954780455701
  H   3.19426564062867     -0.79148676331652     -5.34806608919875
  C   1.51760392608954      2.11874328863130     -7.30737831797989
  H   0.49772470645040      2.58676760403073     -5.47417215500369
  C   2.42059234430819      1.26337977608070     -7.96077805639375
  H   3.72688428820806     -0.44216293826174     -7.74636037890269
  H   1.04459421865319      2.93414700067108     -7.85715641451441

73
[S1] in S7 excited state
  Ru  0.30864498581798     -0.03784246158700      0.82085206445299
  N   0.68944934511960     -1.99973453884909      0.16482728783356
  N   0.74180798337468      0.25101923598486     -1.15028063062620
  N   -2.30493749989641     -0.46726997535066      1.97698890825145
  N   -0.16497353050416     -0.33378728010241      2.83709698464138
  N   0.22799481013227      2.05766471330236      0.65892448758796
  N   -2.69759639645237     -0.27136466643709     -0.16871531867460
  C   0.79097924662873      1.51653157473723     -1.61320482583782
  C   -1.70450182205660     -0.25808684449173      0.73765143563100
  C   0.47664572101266      2.52389137817002     -0.61407110858653
  C   -1.48149248051248     -0.50870060930599      3.11653346740583
  C   -3.69749998257619     -0.61212497630227      1.83204413892351
  C   3.54451749935552      0.26707520197798      1.32070962058192
  C   -4.76673791408919     -0.83041480389188      2.70972731724524
  H   -4.64198928829844     -0.92862366893033      3.78519161760789
  C   1.06349623488106     -0.82445737349401     -1.89686674810404
  C   1.14921040389515      1.75299929153008     -2.97492574176168
  H   1.22347797349837      2.77175306212928     -3.34904984112125
  C   1.01180797647597     -2.08328014545566     -1.17250241341950
  C   -0.11375132474081      4.29121093539642      1.45478230773057
  C   0.73997612877256     -0.35080175936811      3.83865736236230
  H   1.77863530620990     -0.20356428576728      3.54180062523122
  C   0.43746890100686      3.91203413098953     -0.86563622201108
  H   0.63935273631233      4.28610061957460     -1.86983747127471
  C   0.62605203618089     -3.10571654387616      0.91850574869874
  H   0.36925031385830     -2.96756614734322      1.97125142393999
  C   -0.05389300322475      2.91210086387000      1.65190817826067
  H   -0.23898497734520      2.47644278866776      2.63630936863349
  C   0.14062337736667      4.79265392278005      0.16670814665448
  C   0.87187380244005     -4.37664518178017      0.40006749169088
  C   -1.92642654365961     -0.70780889561254      4.42344301845204
  H   -2.97770158198124     -0.85061583170160      4.65112269753676
  C   0.37140382029187     -0.54329796244165      5.16376088698448
  C   -6.27126300266526     -0.79466338724901      0.77270965161484
  H   -7.28870239993964     -0.87134751395758      0.38218458932411
  C   1.42005791547715     -0.64613374689967     -3.26858795251845
  H   1.63157006684232     -1.51134041469581     -3.89319092546969
  C   -2.57200782718405     -0.10201075136178     -1.61138445121733
  C   1.21166203713816     -4.48832185164739     -0.95899531224845
  C   -6.04777432503393     -0.91883520373436      2.15620371458377
  H   -6.89559755105459     -1.08933800412551      2.82366893413620
  C   1.28577306056794     -3.34445792756431     -1.74342349809096
  H   1.55491699092783     -3.41435687476150     -2.79774273172231
  C   1.45072778727623      0.65458135944220     -3.79827410061483
  C   -3.93227426802998     -0.48607828853530      0.44862795550653
  C   -5.21097542644098     -0.57437527455790     -0.10723466801746
  H   -5.37110567471434     -0.47586892422031     -1.18180878609621
  H   -0.34971296106741      4.94783804546360      2.29347323835805
  H   0.80307417077935     -5.24931591827187      1.05115400035080
  C   -0.98310505516436     -0.72374397148647      5.45332667152352
  H   -1.31737260241286     -0.87858831011260      6.48174823379725
  H   1.13183172822810     -0.55073572225143      5.94606636766086
  N   2.37838026813221      0.15724970124707      1.16019283480155
  S   5.15136501476027      0.41730911820249      1.55430037425781
  H   -3.23059367848582      0.71503050665804     -1.93861798827924
  H   -1.53758534998018      0.13871564104937     -1.86042877154613
  O   3.52679566507745      0.70510665293297    -10.01522147572690
  C   2.76606984154679      1.42635011802680     -9.40470399670913
  O   2.14045568704783      2.46780924726244     -9.98051115054995
  H   2.41308353231043      2.49779837105730    -10.91820968592628
  H   -2.87132315876588     -1.03101135814323     -2.11847033861030
  H   1.41908206567902     -5.46658902012607     -1.40000587690232
  H   0.10762335281590      5.86794612537062     -0.02597112005899
  C   1.79922047611089      0.86949604941625     -5.23152744027242
  C   2.70826362310592      0.02044113351318     -5.89580914307886
  C   1.21594821465025      1.92429193116984     -5.96164231054144
  C   3.01705648152273      0.21632898642051     -7.24048019818585
  H   3.19245027664513     -0.79136873359543     -5.34908438780340
  C   1.51816649643389      2.11932370515089     -7.30882598573920
  H   0.49675526667375      2.58728833737172     -5.47639329648857
  C   2.42099409789293      1.26380287953669     -7.96188889726715
  H   3.72691188192186     -0.44110470815164     -7.74697533124818
  H   1.04612249345928      2.93472297943572     -7.85897705742092

73
[S1] in S8 excited state
  Ru  0.22994989313326     -0.04277478765329      0.79563206503017
  N   0.66442784610555     -2.00572402324155      0.19459174741070
  N   0.65195651757467      0.23849565298101     -1.13271562126446
  N   -2.33449295562674     -0.47634112172508      2.00000912581158
  N   -0.20524893881502     -0.33629976181090      2.84482629652371
  N   0.17615640596007      2.05340150152012      0.67796544232502
  N   -2.71008769893671     -0.29381847268196     -0.16075481610173
  C   0.73549357222084      1.51940691558685     -1.60567439010443
  C   -1.71261028615194     -0.27217529858754      0.75865928021596
  C   0.43200404755132      2.53320322050759     -0.59529093862573
  C   -1.51589290131721     -0.51842502068683      3.13720219618094
  C   -3.72237046760002     -0.61543798728255      1.83947970673483
  C   3.65552273364522      0.31954930305977      1.07207072173601
  C   -4.80014644236505     -0.82129133317413      2.70950690863102
  H   -4.68125400206590     -0.91344993899853      3.78648884787505
  C   1.05458474798198     -0.83589344106232     -1.87769298382133
  C   1.10894837283869      1.74265382454095     -2.92786807523362
  H   1.18075291456131      2.76429281922581     -3.29881319835025
  C   1.02335055074557     -2.09884283327584     -1.13914524480220
  C   -0.10787770393514      4.30275852699685      1.47931978086342
  C   0.69286368253365     -0.35526031575071      3.85074676427463
  H   1.73490826569534     -0.20463956550900      3.56365527829648
  C   0.40048239632575      3.91820483621125     -0.84600588710747
  H   0.58800922049386      4.28740986856838     -1.85516829423306
  C   0.62519399438837     -3.12438025335211      0.94691109401460
  H   0.33416720586436     -2.99101309348314      1.99147088144549
  C   -0.07851326932912      2.92757320180398      1.67305070054404
  H   -0.26557965154776      2.49375967551939      2.65817312196872
  C   0.13184281632413      4.80625201637130      0.18725303366781
  C   0.93163461200869     -4.38228747742700      0.44359556346061
  C   -1.96388226775594     -0.72782181340450      4.44620220034072
  H   -3.01602356396381     -0.87877255324964      4.66723622424037
  C   0.32823222115400     -0.55433022329737      5.17767806718123
  C   -6.29060963614834     -0.78697995481435      0.76312151884722
  H   -7.30511276711515     -0.85734459081703      0.36343667957110
  C   1.44649246749188     -0.65009962395240     -3.20074043940986
  H   1.73521422451814     -1.51224557927893     -3.80040758155605
  C   -2.57904090967255     -0.13424442488345     -1.60287666412425
  C   1.29588456996789     -4.49515949182381     -0.91103160992712
  C   -6.07957999580679     -0.90441089084108      2.14858856480582
  H   -6.93399642590768     -1.06408956670774      2.81064054333725
  C   1.33789316901435     -3.35191395997526     -1.69819580758954
  H   1.61409551151507     -3.41716062271099     -2.75139902841686
  C   1.45191387161204      0.65146947274276     -3.77251338920291
  C   -3.94518272889912     -0.49687366593561      0.45098730636143
  C   -5.22086662583189     -0.57978273868422     -0.11095444365672
  H   -5.37409462982051     -0.48593750331538     -1.18716493537201
  H   -0.31822795542985      4.96490713216287      2.32118702163253
  H   0.88467190660349     -5.25480861561586      1.09787408345994
  C   -1.02461678519906     -0.74430862089126      5.47590931771694
  H   -1.35331529514666     -0.90620586022306      6.50502529213943
  H   1.09378701888341     -0.56024541655619      5.95572133598016
  N   2.49177409264516      0.19083486260220      1.07788427120593
  S   5.29585689772613      0.49937714370336      1.05835466099104
  H   -3.14006962912313      0.75401426760227     -1.93129155811740
  H   -1.52377869961471     -0.01687024769153     -1.85541397522049
  O   3.48217779888179      0.64528541749658    -10.00580347054140
  C   2.80326055670839      1.42398889186369     -9.36446389609265
  O   2.28214592290632      2.53907564852488     -9.91655415682384
  H   2.55812627260672      2.55644326561200    -10.85287717305961
  H   -2.98572499899045     -1.02182737025625     -2.11054467208207
  H   1.54274907323480     -5.46841710757663     -1.34228595309775
  H   0.10763180646030      5.88177829149931     -0.00431844588361
  C   1.81086736445008      0.86455328552234     -5.18528670223754
  C   2.58228219358229     -0.08108640390355     -5.90820022733628
  C   1.38218419235407      2.02059792386821     -5.88522575809539
  C   2.89966921762883      0.11667457662581     -7.24656332285403
  H   2.95820492435339     -0.97568998452397     -5.40819879328474
  C   1.69267629155287      2.21570248508288     -7.22694278084601
  H   0.76593542961720      2.76637748814125     -5.37935736765733
  C   2.45607824386829      1.26446715567279     -7.93170743401641
  H   3.50356925633828     -0.61853047238497     -7.78303140326638
  H   1.33244563929007      3.10880222336272     -7.74066645845764

73
[S1] in S9 excited state
  Ru  0.38323945225031     -0.02323315684997      0.76535650017679
  N   0.69597208422161     -2.01893315932683      0.14804547235475
  N   0.74899518539867      0.25244983688161     -1.17054262984052
  N   -2.27277710689807     -0.47002449821642      1.97694321182488
  N   -0.11343653216465     -0.32151702925018      2.81191961462476
  N   0.22374629646027      2.07746941887191      0.64304928674770
  N   -2.68443988159160     -0.26400187981739     -0.18035475798133
  C   0.78260097168736      1.51891347436613     -1.64145004951995
  C   -1.67810804875218     -0.25926703711222      0.74613287885559
  C   0.46233375287544      2.54915060554350     -0.61931901406181
  C   -1.46191584599779     -0.51184659255764      3.12059315289608
  C   -3.66610057876501     -0.60931891128587      1.82293226106770
  C   3.49514558148663      0.25117530347794      1.45634624204120
  C   -4.73325889165959     -0.82765785201718      2.70321872444405
  H   -4.59900905225826     -0.93052388502642      3.77696878306649
  C   1.05904008563895     -0.82585521033074     -1.92329128473906
  C   1.11838429560192      1.74385032530388     -2.97617581670837
  H   1.16759188045687      2.76044393992924     -3.36351640093378
  C   1.00158852014986     -2.11310243662231     -1.18255841624421
  C   -0.11400237059645      4.31897526268044      1.42062329019640
  C   0.77136299905282     -0.34146506209117      3.86489956694168
  H   1.81911397605891     -0.19067391664910      3.60473948876586
  C   0.41016317867197      3.91820511386328     -0.89440180008783
  H   0.59578155856220      4.28468599982576     -1.90447382829184
  C   0.64063002816635     -3.12980118135466      0.89432779064730
  H   0.39358480025896     -2.99231498562697      1.94910879867937
  C   -0.05402025032052      2.93905203762001      1.63025457719350
  H   -0.23367050362622      2.50399516351935      2.61560435950150
  C   0.11849596327298      4.81425059894260      0.13798622325019
  C   0.88207534574660     -4.39873081824970      0.36194251906153
  C   -1.90226294295514     -0.71616033772123      4.42472273018830
  H   -2.95801959109301     -0.86482390012610      4.63291236096094
  C   0.39460103542561     -0.53657521990095      5.17209631952451
  C   -6.25059484145977     -0.78433446503026      0.78047142547370
  H   -7.27009129255980     -0.85791228832430      0.39325605337111
  C   1.40187593101051     -0.64878261411336     -3.26376609830909
  H   1.63364119509083     -1.51114723560590     -3.88708826216494
  C   -2.57141759670796     -0.10084351741033     -1.62082955024682
  C   1.18804463942241     -4.51137214931129     -0.99378525547984
  C   -6.02176711203485     -0.91252592753440      2.16261949191989
  H   -6.86539475987133     -1.08307019071653      2.83639790550185
  C   1.24861554564594     -3.35409877788351     -1.77527533099216
  H   1.48675632201626     -3.41861316062059     -2.83732518321896
  C   1.42692020988252      0.65040033305377     -3.81209469509880
  C   -3.90686034377201     -0.47783524284771      0.43794708468733
  C   -5.19377167065130     -0.56460922134882     -0.10552239101668
  H   -5.36406615451812     -0.46506586939494     -1.17884827243184
  H   -0.34254344770076      4.98165545323277      2.25735009668732
  H   0.82591288002938     -5.27485454874798      1.01061452574669
  C   -0.98668670559189     -0.73355508113710      5.48328152588739
  H   -1.32744207939443     -0.89289668395373      6.50697403863845
  H   1.16004106464636     -0.53806895042523      5.95124908171315
  N   2.34707727427644      0.15613306831065      1.16884225203029
  S   5.05939380893704      0.38038488643665      1.84502391075799
  H   -3.24420296506058      0.70263895194512     -1.95644949888763
  H   -1.54648186081191      0.16179660785906     -1.88624502441361
  O   3.52076858531453      0.70368901248466    -10.00672079853483
  C   2.75881187611589      1.42883194255002     -9.40380175931266
  O   2.14072433236545      2.47210304845933     -9.98107741009712
  H   2.41816757071581      2.50338663862715    -10.91755840722257
  H   -2.85111556332681     -1.03471566488484     -2.13350463891089
  H   1.37867422020559     -5.48788854796098     -1.44480858960386
  H   0.07495295045821      5.88696525232178     -0.06348228978042
  C   1.77247951635867      0.86448478105725     -5.24105108405589
  C   2.68067187857761      0.01176492069593     -5.90204463739509
  C   1.19187006274857      1.92390353453403     -5.96711363581881
  C   2.99435160094986      0.21247607773503     -7.24396906238443
  H   3.16341292793840     -0.80352730579423     -5.35937042136398
  C   1.49925711733618      2.12070583064776     -7.31262055723067
  H   0.47070558188589      2.58763049145891     -5.48554920602970
  C   2.40359062498518      1.26457192599525     -7.96214889384114
  H   3.70518008405682     -0.44423793685561     -7.74943953932160
  H   1.03107863958385      2.93873447536223     -7.86215258568384

73
[S1] in S10 excited state
  Ru  0.27527215106067     -0.03090375770789      0.75528350964043
  N   0.59510374678697     -2.00590211055363      0.13299902948866
  N   0.65860374795365      0.24208661471690     -1.19207113469680
  N   -2.27564741907782     -0.48583016357079      2.03500613699871
  N   -0.11642448859275     -0.31308651852984      2.81162634765493
  N   0.07830376221848      2.04959711775139      0.60154033023962
  N   -2.73664050188214     -0.31044735757564     -0.10403492340895
  C   0.70750138078297      1.50830758963825     -1.67082715634047
  C   -1.71265501220932     -0.28152399993837      0.77439276539396
  C   0.35291307886070      2.53007090937346     -0.66754014097781
  C   -1.41471282993011     -0.50723244686260      3.14462542221441
  C   -3.66804507508714     -0.64014530525565      1.93143080698188
  C   3.52097008136174      0.33858031265667      1.12571723323681
  C   -4.70865709602880     -0.85570630753457      2.84479556189558
  H   -4.54780729677312     -0.94299706375407      3.91633666345531
  C   1.01462795731283     -0.82989145547059     -1.93945758865984
  C   1.08517085255000      1.73367022424560     -2.99340728952915
  H   1.13978187761906      2.75708193492723     -3.36039867293697
  C   0.95462997909346     -2.10617124486523     -1.20055662557769
  C   -0.32063213964055      4.29248102999633      1.36605576829483
  C   0.81393842453257     -0.30926337118718      3.78786678137504
  H   1.84354720520770     -0.14859411479594      3.46680594485548
  C   0.29152465674829      3.90245823359470     -0.93380605151175
  H   0.50659487950698      4.26783972736462     -1.93901602608169
  C   0.51749714564648     -3.12811743030832      0.87900973596148
  H   0.22572569476306     -2.99385338735029      1.92286432491731
  C   -0.25035963522991      2.92141718026842      1.57765761146694
  H   -0.45944701026667      2.49012029451898      2.55901747233092
  C   -0.04483909643251      4.79701204680551      0.08205965653020
  C   0.79269442417924     -4.38941259844888      0.36656223605625
  C   -1.81786302359825     -0.70698046353917      4.46934754087727
  H   -2.85971772086721     -0.86715311877632      4.72743796174225
  C   0.49325426743483     -0.49800432629650      5.12681354448801
  C   -6.27308001873545     -0.84493743941981      0.95637289019952
  H   -7.30205189545665     -0.92970232626482      0.59874025994438
  C   1.39339031711525     -0.65050214884190     -3.26917028743172
  H   1.65126179489093     -1.52203531512202     -3.86833532187077
  C   -2.65769531387582     -0.14970173419900     -1.55081957475950
  C   1.16255103928891     -4.50836960351377     -0.98547848791542
  C   -6.00588111913493     -0.95517587543239      2.33414997864980
  H   -6.83186370918596     -1.12285256656947      3.02953043325574
  C   1.23921195513060     -3.35404166094378     -1.76531955356696
  H   1.52026887215214     -3.41977817529561     -2.81730410615103
  C   1.43073314187073      0.64852398639862     -3.84130338010257
  C   -3.94713155914003     -0.52741201794366      0.55340591228521
  C   -5.24268933143596     -0.62780453453072      0.04056559430761
  H   -5.43806125222832     -0.53980290792116     -1.02914828775255
  H   -0.58941151588283      4.95144619928441      2.19373706003958
  H   0.71592891238437     -5.26265731243300      1.01707100601256
  C   -0.84668643851048     -0.70077228045941      5.46863043527223
  H   -1.14219200565537     -0.85489024743695      6.50896189407979
  H   1.28267580463881     -0.48603373019131      5.88026144275856
  N   2.35421104421288      0.20217769295967      1.02308257243888
  S   5.13550935026283      0.52603150381289      1.27882247138372
  H   -3.30565141525762      0.68247239250582     -1.86227674756104
  H   -1.62594478273731      0.06318408498997     -1.83537317191579
  O   3.58497901382097      0.62782956007858    -10.03808960578188
  C   2.99081145446611      1.46026321543328     -9.36853307665161
  O   2.64478360604690      2.66608681463891     -9.88732650923693
  H   2.95908723283668      2.67576734855188    -10.81043530983687
  H   -2.99615598103597     -1.07257297011157     -2.04470217828515
  H   1.38422255878328     -5.48458043091001     -1.42203230300063
  H   -0.09400248882725      5.86894340428924     -0.12110497295003
  C   1.82107776507313      0.86343012860779     -5.24239631718038
  C   2.51164484133737     -0.13479947965583     -5.98660022766361
  C   1.52603913997495      2.08078435561179     -5.91765804287272
  C   2.88288072630646      0.07203324146842     -7.30565545052033
  H   2.78255524073526     -1.08056924856935     -5.51339292416250
  C   1.89103468506085      2.28798028973333     -7.23986571023899
  H   0.97698663021443      2.87205305635158     -5.40371656663833
  C   2.58156471311775      1.28754042627434     -7.96794304551209
  H   3.42248634902343     -0.70400162754741     -7.85316374927342
  H   1.63769567035154      3.23073925878585     -7.72812381816993

63
[S2] in ground state
  Ru  0.28795761525910     -0.00741212450757      0.74919345336107
  N   0.67330380577409     -1.99129071067270      0.16082708881911
  N   0.68272201199059      0.25465997619468     -1.16493460012381
  N   -2.28936604479051     -0.48944658103120      1.99704630855755
  N   -0.14792994311518     -0.28733090625344      2.80902588607425
  N   0.12595276355772      2.08675019077691      0.60410265891391
  N   -2.72358117260808     -0.32884037271240     -0.14621577195057
  C   0.72339486231469      1.51900783952075     -1.65546948152944
  C   -1.70661331714553     -0.27973245139215      0.74452136223916
  C   0.37955546348702      2.55311053171393     -0.65719639171914
  C   -1.44899163930081     -0.49781674702507      3.11983855250799
  C   -3.68105021379987     -0.66629338185210      1.87537229289704
  C   3.51714931807438      0.36480024758463      1.26791855991093
  C   -4.73087401613302     -0.89310035299599      2.77284060443854
  H   -4.58623021995238     -0.97077374782389      3.84757790733898
  C   1.03428315167273     -0.82344910991632     -1.91106027195156
  C   1.07623140029077      1.73805864010690     -2.98906912554833
  H   1.10760316293658      2.74615876250631     -3.39942774397292
  C   1.00399949524804     -2.09735069062354     -1.16261708405661
  C   -0.23398101150320      4.33749789845264      1.35538925672120
  C   0.76456088238862     -0.27036070794961      3.80176471659259
  H   1.79645160260233     -0.09734990254961      3.49425450840177
  C   0.32148297799854      3.92096131672724     -0.94591942890036
  H   0.51928152669855      4.27626157814430     -1.95772753164699
  C   0.65210980084633     -3.09838432348606      0.91990622058550
  H   0.39269386045097     -2.96203480061763      1.97145163845561
  C   -0.16556886404878      2.96282541197841      1.57876166518311
  H   -0.34901237192455      2.54392111811626      2.56993143616163
  C   0.00926975706646      4.82429095508322      0.06988102323336
  C   0.94411763841774     -4.36282410495999      0.40979546681942
  C   -1.87085055792928     -0.70180475117711      4.43883512304873
  H   -2.91463348326989     -0.87645179481432      4.67902413115052
  C   0.42422441038034     -0.46112867487894      5.13544654983691
  C   -6.26951529373314     -0.92228640850507      0.86656805164287
  H   -7.29066048231826     -1.02775759778814      0.49189176038857
  C   1.39085808963659     -0.65416367795351     -3.24933280596027
  H   1.66821358375532     -1.50079910543552     -3.87698132166377
  C   -2.63270087872389     -0.18364272547442     -1.59087751639843
  C   1.27223196696387     -4.48527114040414     -0.94142375208161
  C   -6.02147289647737     -1.01877265846074      2.24520539338037
  H   -6.85325675246506     -1.19680113236262      2.93122725185954
  C   1.30355852397592     -3.33852867660566     -1.73465765089357
  H   1.56139220691868     -3.40569389502184     -2.79190793412449
  C   1.39989346089880      0.63708608285841     -3.79446381985748
  C   -3.94181978096892     -0.56520646731324      0.49513976996385
  C   -5.22650744141938     -0.69196543521210     -0.03472153500288
  H   -5.40797848324626     -0.61497341367741     -1.10786997757797
  H   -0.47689174818971      5.00566039968113      2.18377319728712
  H   0.91116796768308     -5.23046955391339      1.07144802406434
  C   -0.91798271115940     -0.68137685684077      5.45487685912428
  H   -1.22968091992386     -0.83796515147282      6.49019286025762
  H   1.20082003078694     -0.43750714607421      5.90199191603953
  N   2.35189997028344      0.23164681404162      1.11414056326281
  S   5.12418927763478      0.54892579517522      1.49406210910181
  H   -3.34338656858024      0.58391610640067     -1.93089093800251
  H   -1.62205954959550      0.12183377348370     -1.86599623432812
  O   2.06116871301877     -0.13232029744462     -5.96190557732980
  C   1.77150904165158      0.79242783282835     -5.23605830374587
  O   1.74541660241250      2.06788385103823     -5.64130850294404
  H   1.99593370840244      2.09471792677523     -6.58589769307302
  H   -2.87369187743249     -1.13757512553153     -2.08481956074094
  H   1.50423904128447     -5.46037591818210     -1.37588959850091
  H   -0.04024945300816      5.89462557172478     -0.14288401399620

63
[S2] in S1 excited state
  Ru  0.33399603686147     -0.01319544361820      0.76713048661238
  N   0.61415352083213     -2.00002395498312      0.11803387887571
  N   0.71458659475179      0.25158326919933     -1.18199746652396
  N   -2.24124314974164     -0.49053988728933      2.02931724900737
  N   -0.08698111570908     -0.29150432104057      2.82530089971924
  N   0.04278629028253      2.06416981969197      0.56013523238615
  N   -2.69029806026487     -0.33262089771354     -0.11054603350168
  C   0.75375960526978      1.53101163764363     -1.67348844608090
  C   -1.67772280666394     -0.28994268278046      0.77371253845543
  C   0.34467217552024      2.54054556201131     -0.69630972098953
  C   -1.38662504106899     -0.49900126938826      3.14509506723427
  C   -3.63452789183898     -0.65649812276631      1.91894460787895
  C   3.51320750615693      0.39699517867877      1.17606559194568
  C   -4.67946948743991     -0.87303181220801      2.82703169210081
  H   -4.52590852509193     -0.95118753059583      3.90037379881678
  C   1.09032231902960     -0.83458337122871     -1.93042867762649
  C   1.14490423857440      1.75363514220145     -2.98582801404195
  H   1.17139947343169      2.76274134359892     -3.39527409640892
  C   1.00216429458710     -2.10019512412623     -1.19927938734461
  C   -0.47820623440561      4.28429212865531      1.30422290567036
  C   0.83399872984447     -0.27495009614996      3.81060092534901
  H   1.86436734615599     -0.10358387037656      3.49743002665842
  C   0.24240678679356      3.91635889607779     -0.96795852137891
  H   0.48340091154971      4.28737480474960     -1.96494235817903
  C   0.48412882319669     -3.11342219269001      0.86537348476801
  H   0.16656375991508     -2.96795624184459      1.90001335728344
  C   -0.36270330734577      2.91696183342556      1.52107605487111
  H   -0.59274654445128      2.47671286247412      2.49362398649371
  C   -0.16695172826018      4.79071270521148      0.03132037858076
  C   0.74483736325829     -4.38247805086442      0.36347766839363
  C   -1.80008063412213     -0.70042730280464      4.46629481418264
  H   -2.84237587355488     -0.87261645612131      4.71448054413230
  C   0.50228160854876     -0.46346649061465      5.14649365268711
  C   -6.23177852660393     -0.88639534495395      0.92904837313282
  H   -7.25767630355937     -0.98080211937971      0.56493875477913
  C   1.48818324113827     -0.65691458097595     -3.24575416699703
  H   1.78409520777461     -1.50050461239023     -3.86974560501027
  C   -2.59267906985130     -0.17750436633197     -1.55715657621714
  C   1.15054820517648     -4.50448156965925     -0.97563749532524
  C   -5.97282263374420     -0.98530018341605      2.30854615988708
  H   -6.80191054106061     -1.15394464201846      3.00004289758354
  C   1.27593348553086     -3.36149587336426     -1.75625493042197
  H   1.58350871639920     -3.43350819986029     -2.80021950224992
  C   1.51801247602694      0.65091850628214     -3.79788439567809
  C   -3.90565794696562     -0.55498975348878      0.53978432469294
  C   -5.19661662616295     -0.66778217280272      0.01867488245405
  H   -5.38514583180644     -0.58771486008227     -1.05298760149933
  H   -0.80473309857294      4.93545837669885      2.11678914228593
  H   0.63170753806281     -5.25400104445178      1.01041927025937
  C   -0.83893973924101     -0.68060737242408      5.47492171738876
  H   -1.14325357407395     -0.83557869892530      6.51261225275794
  H   1.28352993320374     -0.44062516146047      5.90813649859755
  N   2.34265010133332      0.24053820869899      1.05853448462611
  S   5.10875794659198      0.60745431146022      1.35332491640735
  H   -3.22564454342878      0.66218620603747     -1.87932582518641
  H   -1.55250559830790      0.01930036978454     -1.82498059409877
  O   2.27426977884149     -0.09785241851240     -5.93638424576176
  C   1.94356043541390      0.81379010433862     -5.19529734490022
  O   1.93702811485185      2.10307319161445     -5.60810198298811
  H   2.23154624032806      2.11005585789664     -6.53803801954804
  H   -2.93780318362993     -1.09776425114824     -2.05104000626656
  H   1.36236288399709     -5.48688481442041     -1.40456009769400
  H   -0.24832407226264      5.86040684284014     -0.17620140503702

63
[S2] in S2 excited state
  Ru  0.31860376530053     -0.02102334926996      0.78808984649923
  N   0.69065088302971     -2.00650450448530      0.17750887332089
  N   0.68383855479273      0.24436481840835     -1.18515898426934
  N   -2.27520435162631     -0.49325121694251      2.01131216653833
  N   -0.13214580536100     -0.30315334038593      2.83310069878381
  N   0.11048134253382      2.07171336983457      0.62062249202728
  N   -2.70142365886124     -0.33218737137336     -0.13303732549317
  C   0.71233249046597      1.52065311827454     -1.65670253319348
  C   -1.69208780747339     -0.29291973139312      0.76061003967261
  C   0.35361326723937      2.53419268787662     -0.65838006880339
  C   -1.43612720163915     -0.50759696485041      3.13741942049972
  C   -3.66899155482547     -0.65281285379530      1.88658487502067
  C   3.48974765210644      0.41339320560420      1.07736280758790
  C   -4.72398611556022     -0.86478058036920      2.78264167881141
  H   -4.58243769715148     -0.94505386351003      3.85752483532098
  C   1.05465758306899     -0.84433950126007     -1.91304323545022
  C   1.08227479188472      1.74467702666537     -2.98572896448801
  H   1.11165275183588      2.75124644996075     -3.39918573413303
  C   1.02063981680094     -2.10410742727635     -1.16010334316478
  C   -0.32395801928529      4.31632955843092      1.36002542818809
  C   0.77631908000339     -0.29288116394716      3.83119061256253
  H   1.81216900957783     -0.12413330949245      3.53436272409756
  C   0.26006820654772      3.90914993731492     -0.94221465559750
  H   0.45277876391770      4.26427047617249     -1.95545351386629
  C   0.64155111965317     -3.12263280069108      0.92699403435381
  H   0.37385253343451     -2.98593751726893      1.97729722420042
  C   -0.21942893912411      2.94795056197513      1.58662456999339
  H   -0.40135737095523      2.52593131165608      2.57773834253928
  C   -0.07817436159814      4.80475141315659      0.06518854992141
  C   0.91723286187235     -4.38663820185348      0.41592723918701
  C   -1.86506520521169     -0.71187580666058      4.45345621874954
  H   -2.91087800540899     -0.88200750341984      4.68793848536197
  C   0.42834661761975     -0.48443232003284      5.16276451853313
  C   -6.25844385552560     -0.86788438401772      0.87103222618593
  H   -7.28073403334774     -0.95589538167809      0.49515751479143
  C   1.43174376602180     -0.66951000514996     -3.24582647706565
  H   1.73251514575072     -1.50786368517046     -3.87324920804552
  C   -2.60233669271993     -0.17600959477193     -1.57868285848546
  C   1.25796444190987     -4.50400614645709     -0.94222815858138
  C   -6.01452185061978     -0.96990946957244      2.25141314958777
  H   -6.85084011584833     -1.13497595830408      2.93511153378224
  C   1.30737878960330     -3.35859805485723     -1.72815297426907
  H   1.56624041909863     -3.42433926049143     -2.78575648370947
  C   1.43550894811675      0.63613478136736     -3.78907005534192
  C   -3.92517812051329     -0.54882570580709      0.50560008730449
  C   -5.21070956134052     -0.65357837284033     -0.02828642484974
  H   -5.38808013929854     -0.57072154126786     -1.10169295991844
  H   -0.59160051015023      4.98187220550424      2.18257727315154
  H   0.86627116239196     -5.25775754071238      1.07150646031501
  C   -0.91716171764406     -0.69843153746328      5.47500652779359
  H   -1.23477671677823     -0.85584064293512      6.50831147473410
  H   1.20143213803631     -0.46618831857470      5.93292483885615
  N   2.31954826752686      0.23959891500623      1.02178932730302
  S   5.09199352189816      0.65095297971552      1.15498425504565
  H   -3.21160386814523      0.68185296307380     -1.89991215470239
  H   -1.55951356658618     -0.00821023153747     -1.85297200837519
  O   2.15668685649547     -0.11640521109837     -5.94284265774885
  C   1.83731721400223      0.79840335381630     -5.20630060624280
  O   1.81659996716497      2.08261095124643     -5.61819691725981
  H   2.09313701663797      2.09542631712343     -6.55439162801200
  H   -2.97434651195528     -1.08452408987551     -2.07508462514304
  H   1.48029585293470     -5.48046504877233     -1.37909864585888
  H   -0.15203124472048      5.87313310744895     -0.15124714855313

63
[S2] in S3 excited state
  Ru  0.27592453867446     -0.01405698080438      0.78917890373518
  N   0.71568549127428     -1.96512367604277      0.14835995058234
  N   0.63654070144894      0.24874123866437     -1.18316570237830
  N   -2.30422895559449     -0.49010905134654      1.99327037397874
  N   -0.15646957478956     -0.28933608980474      2.82508447289410
  N   0.16431197184238      2.07163579806009      0.58630052458912
  N   -2.73248978182206     -0.33312734419167     -0.15054366838670
  C   0.70208693112686      1.52900300237245     -1.67709073897970
  C   -1.72830557243311     -0.28497947170029      0.74217532245586
  C   0.38185193498887      2.54858044804710     -0.68273225680346
  C   -1.46300300465492     -0.49946975495485      3.12310947601083
  C   -3.69439177550245     -0.66630323328140      1.87003685975168
  C   3.52759236975226      0.37141583264447      1.23410981202117
  C   -4.74457530202908     -0.89142571002086      2.76841245144225
  H   -4.59970139774736     -0.96714963945140      3.84302158340077
  C   1.02709014124851     -0.83430974305332     -1.93325633351529
  C   1.06150576627740      1.74504114990588     -2.99961119534617
  H   1.10522981744776      2.75585177826165     -3.40365018229535
  C   1.01541438557115     -2.08909907158923     -1.18484680232214
  C   -0.20577548787995      4.29749078236627      1.39123509244672
  C   0.76159586967672     -0.27160723818671      3.81338440071916
  H   1.79094919691453     -0.09799102570518      3.49863355734863
  C   0.30222386215951      3.92934621125249     -0.93732211843187
  H   0.47264987826079      4.30119137445843     -1.94843993124068
  C   0.69349842444259     -3.05461331940350      0.94105057502922
  H   0.45376690129988     -2.89080111107245      1.99374088532904
  C   -0.11538176758381      2.92583309051186      1.59074251809730
  H   -0.27329307120697      2.48747506826693      2.57813417236752
  C   0.00723613984958      4.80618082281805      0.09902239938859
  C   0.95838603535423     -4.32793869691163      0.45303281932456
  C   -1.88433070343154     -0.70350250951624      4.43709481071639
  H   -2.92733656237835     -0.87819719097254      4.68064800771198
  C   0.41749600193763     -0.46343675234218      5.14552882498839
  C   -6.27934679177946     -0.92012604699098      0.85569636494852
  H   -7.30131597846426     -1.02545958746938      0.48347584223896
  C   1.39196826997000     -0.66225212643912     -3.25862881266198
  H   1.69341486267739     -1.50739816838796     -3.87847348039430
  C   -2.62524346444326     -0.18188611550538     -1.59764712519171
  C   1.26331872355570     -4.47787979547713     -0.90952473417569
  C   -6.03198453507024     -1.01588430893538      2.23772973769762
  H   -6.86534274116344     -1.19219411402796      2.92231088193479
  C   1.29216624197279     -3.35548052038475     -1.72793688477561
  H   1.52592026188602     -3.44548066433608     -2.78928479312783
  C   1.39456293253334      0.63933634482411     -3.82060510918320
  C   -3.95271686970229     -0.56655411763414      0.48815848215112
  C   -5.23810403977681     -0.69168608694395     -0.04499563634224
  H   -5.41851440832138     -0.61476344562642     -1.11806179005459
  H   -0.43866788392130      4.95007383380795      2.23449174437783
  H   0.92657643387179     -5.18162150425124      1.13175348253214
  C   -0.92680085447311     -0.68306624608910      5.45451933030647
  H   -1.24252703422238     -0.84041736130584      6.48857027759764
  H   1.18945087084997     -0.44083128873978      5.91634626325197
  N   2.36216869131618      0.23630329103816      1.08585765699353
  S   5.13420615942693      0.55733346555308      1.45060169092951
  H   -3.30764925879270      0.61286247908266     -1.93108004680072
  H   -1.59723717939956      0.08007438310127     -1.85371559133070
  O   2.08729585483426     -0.12335073917496     -5.97496668752767
  C   1.77874414754236      0.79414411558941     -5.23347586394882
  O   1.75693626159505      2.07937292637298     -5.65253078043642
  H   2.02057348116969      2.08368817420017     -6.59190539454642
  H   -2.90504813860905     -1.12581694441258     -2.08835140185417
  H   1.47777152062955     -5.46498453414037     -1.32516034995242
  H   -0.05679918653138      5.88001374814723     -0.09167138557081

63
[S2] in S4 excited state
  Ru  0.33059391774260     -0.01641404993929      0.78934258665539
  N   0.69886692587522     -2.00342235593291      0.17633532686334
  N   0.71184164190501      0.24080514785109     -1.16735221143768
  N   -2.27368226930599     -0.49622792602044      1.99177722037621
  N   -0.14074482035064     -0.27728140818997      2.83598182005491
  N   0.14574439996423      2.09000918925117      0.64776323348398
  N   -2.68320187350086     -0.34719972963102     -0.15579858905141
  C   0.71800180691724      1.52021481064616     -1.63102204450080
  C   -1.68380978039741     -0.29595461124913      0.74641209833670
  C   0.39468067141135      2.53362694553216     -0.63918748985352
  C   -1.44584034085134     -0.49284456288252      3.12621662370989
  C   -3.66445570510936     -0.67254259059190      1.85657502175787
  C   3.50092955195662      0.34969879472475      1.24160160883305
  C   -4.72377833509774     -0.89649997660515      2.74472363806668
  H   -4.59070166048266     -0.97422725320585      3.82077064570635
  C   1.02581685788034     -0.83850008786195     -1.90850391573455
  C   1.04082938021653      1.74032381874034     -2.99754222171323
  H   1.04927823427478      2.74456601591352     -3.41495274377556
  C   1.00253287203674     -2.09749145848323     -1.16260054366614
  C   -0.22594548112476      4.34147938257802      1.39172494311971
  C   0.75776452002293     -0.24168434319075      3.84210401011865
  H   1.79361726729005     -0.06184805105594      3.55352241167995
  C   0.34070590386355      3.91807359252856     -0.91833434720381
  H   0.54246362170743      4.27501517654646     -1.92883601790664
  C   0.68634388368567     -3.10762344306507      0.93576718130174
  H   0.44155366590092     -2.96855046630765      1.99133059029171
  C   -0.15236302329130      2.96494463311612      1.61446030065641
  H   -0.33807114410329      2.54562888306589      2.60643046567434
  C   0.02976803182433      4.81744022529977      0.09400115859874
  C   0.96418271417838     -4.37513480361677      0.42238570644814
  C   -1.88644514660254     -0.68853391785872      4.43865391792598
  H   -2.93231660296612     -0.86951718999141      4.66384011789400
  C   0.39694935960058     -0.42334444186257      5.17141799533271
  C   -6.24188306085478     -0.91764316726179      0.81971974120922
  H   -7.25999246622597     -1.01824963605489      0.43586984976876
  C   1.35440933487864     -0.67152332410977     -3.27884793462591
  H   1.60997696328153     -1.51413983827106     -3.91759407740088
  C   -2.57776552049640     -0.19515978984976     -1.60186230816436
  C   1.26790797247415     -4.49272164746227     -0.94041081533941
  C   -6.00799615168032     -1.01605067032389      2.20261663617540
  H   -6.84825950312239     -1.18967014004928      2.87924975046410
  C   1.28803455080838     -3.35025856065251     -1.73523282542608
  H   1.52519451942302     -3.41751147214073     -2.79739112180672
  C   1.34938260451116      0.63458996832014     -3.80010826258393
  C   -3.91018831516787     -0.57292198781025      0.47368127612801
  C   -5.19018120848238     -0.69210960958788     -0.07118574280546
  H   -5.35963599548190     -0.61335087423581     -1.14609889156342
  H   -0.47581379295563      5.01283637362960      2.21448317276546
  H   0.93811573482833     -5.24344239245786      1.08283784753972
  C   -0.94898012072435     -0.65186591294274      5.46970710864834
  H   -1.27618940472217     -0.80251227992814      6.50102083919792
  H   1.16042261305371     -0.38695991940221      5.95025880286257
  N   2.33100355175361      0.22198426469365      1.10802559109837
  S   5.10206515238389      0.52585219459868      1.43050084812064
  H   -3.25039767111335      0.60896287887592     -1.93365897946625
  H   -1.55072995243610      0.05720461139695     -1.86860101009384
  O   1.96962206991755     -0.11217930852049     -5.99199226283132
  C   1.69418591613403      0.80373796495162     -5.24668092108271
  O   1.67029043133399      2.08503670208494     -5.64804848293353
  H   1.90481410092293      2.10655829197361     -6.59624000754998
  H   -2.87009977204206     -1.13383998908730     -2.09555849409338
  H   1.48828411864739     -5.46907057524792     -1.37900151241086
  H   -0.01440574391706      5.88783389661970     -0.12276631184362

63
[S2] in S5 excited state
  Ru  0.34051994688990     -0.00557742631104      0.78856241966211
  N   0.74284066087835     -2.00924555840199      0.23222140586624
  N   0.72142290803465      0.25554383830295     -1.16763257368776
  N   -2.27035038626925     -0.50016551268887      1.98919055930475
  N   -0.13127372182513     -0.35251837572407      2.82758993053878
  N   0.11967173599912      2.09149066814114      0.61041825089217
  N   -2.68596428889939     -0.26225810822646     -0.14900716924002
  C   0.71665723101850      1.50402612817533     -1.65554935759850
  C   -1.68137200609225     -0.26938883436082      0.74930899226891
  C   0.37183374176154      2.53123784698483     -0.66869866775944
  C   -1.43687511917345     -0.56053262984310      3.11705551715706
  C   -3.66678772347176     -0.63313801317631      1.85580095887875
  C   3.44977385282735      0.55587012368934      1.31760038620652
  C   -4.72828866191202     -0.85741105515893      2.74123610781935
  H   -4.59305554915010     -0.97499431140796      3.81342964324468
  C   1.03119814569931     -0.85778035455082     -1.87924998069323
  C   1.03167988727666      1.71967472568985     -3.03198143794849
  H   1.02945870381873      2.71590505648176     -3.46505766374905
  C   1.03350105762571     -2.09610070607332     -1.11975430545915
  C   -0.28267545367146      4.34560478751736      1.32760158861470
  C   0.77419568014838     -0.39786778269118      3.82716879503775
  H   1.81267115027377     -0.22670023787103      3.54375528839552
  C   0.29753285613684      3.90321281463152     -0.97020244734590
  H   0.49772310850727      4.24758416102143     -1.98515824349013
  C   0.76384311093037     -3.10748763636621      0.99316231542854
  H   0.52635795670912     -2.96756204095155      2.05078833736393
  C   -0.19352323443887      2.97206689983098      1.56788907485281
  H   -0.37916683742762      2.56099400265515      2.56308503303411
  C   -0.03160444588061      4.81279943119323      0.03214578450168
  C   1.06492195324020     -4.37510169993367      0.48834707270852
  C   -1.87337366433938     -0.81676215657418      4.42124756197752
  H   -2.92135600815535     -0.98814965676400      4.64401415536708
  C   0.41890075126510     -0.64408457236082      5.14753319291757
  C   -6.25387353810087     -0.78012333897001      0.82408481191728
  H   -7.27563702453431     -0.84183027561498      0.44169219658130
  C   1.34400621119805     -0.69974527541552     -3.26447986025571
  H   1.58889991005861     -1.55128566892742     -3.89614693381303
  C   -2.58852758423632     -0.06764055621116     -1.59037942777549
  C   1.35777692608292     -4.48964903174136     -0.88211046982119
  C   -6.01743579548077     -0.92790917766166      2.20177178563583
  H   -6.85888326331985     -1.10294701036100      2.87656748459366
  C   1.34409894450875     -3.35560797638478     -1.68402940103040
  H   1.57363987007674     -3.42867095964937     -2.74755492934836
  C   1.33511317841649      0.58788837205874     -3.80657683348838
  C   -3.91545522436394     -0.48271807634592      0.47866429984564
  C   -5.19964250505918     -0.55357381990025     -0.06407749396340
  H   -5.37122593703258     -0.43553398218266     -1.13505768598391
  H   -0.54288759661878      5.02215334872568      2.14327543911675
  H   1.06292995525338     -5.24006241674674      1.15309854379177
  C   -0.92966048815092     -0.85660170843556      5.44549013782069
  H   -1.25307573506757     -1.05517671161338      6.46985004833608
  H   1.18926937250311     -0.66681609139722      5.92014287084992
  N   2.30422013093275      0.30776400290877      1.13769245585446
  S   5.01439677024502      0.88546541294737      1.56667259768287
  H   -3.18984287557525      0.80521064624426     -1.88425946749950
  H   -1.54716109585600      0.09597863740008     -1.86948856519595
  O   1.92934987180021     -0.21687532626762     -5.99101266959729
  C   1.66957330447634      0.71765315253542     -5.26545947503597
  O   1.65307456525102      1.98867792743262     -5.69257306905037
  H   1.87852215393079      1.99061406130348     -6.64351985523554
  H   -2.97289700323071     -0.95825686352402     -2.10891385447088
  H   1.59600493210276     -5.46306574260099     -1.31869201651553
  H   -0.09140776854402      5.87990063351671     -0.19583118901278

63
[S2] in S6 excited state
  Ru  0.29565332735017     -0.01450607789474      0.81287126300444
  N   0.72090723054675     -1.97503547146027      0.18873689448311
  N   0.69913727280343      0.25355195808335     -1.16997966315044
  N   -2.29795820751493     -0.49320022732673      1.98754381833514
  N   -0.15524473607504     -0.29840970130310      2.83000313714144
  N   0.16260471709832      2.07356831393677      0.62139656045858
  N   -2.70977719642680     -0.31805033493961     -0.15671384513634
  C   0.70586614987899      1.51346035861538     -1.64823786450242
  C   -1.71105180346640     -0.28158125901196      0.74273645379890
  C   0.38327620987011      2.52733238266512     -0.65981837734065
  C   -1.46483748186138     -0.51039950025453      3.11973148676334
  C   -3.68912896569157     -0.66130412316201      1.85411393406027
  C   3.53424993313071      0.38252720064360      1.24284900793603
  C   -4.74759688149401     -0.88638712375814      2.74233789064845
  H   -4.61302281358343     -0.97129732903063      3.81778121911135
  C   1.02738476512458     -0.83191839994003     -1.89927399005436
  C   1.03365412530271      1.73890021137289     -3.02333101737109
  H   1.04449125218332      2.74324271486054     -3.43789961554977
  C   1.02046500245628     -2.07612489059980     -1.15165984561399
  C   -0.20177830614770      4.31114568373758      1.39322145400826
  C   0.75767265678340     -0.28695522071268      3.82516765209007
  H   1.78940258851136     -0.11097467303282      3.51962743150524
  C   0.31210729982194      3.90962044895101     -0.93155941122499
  H   0.48837385617087      4.27025033006762     -1.94530902519312
  C   0.71188060538809     -3.06655620274941      0.96596122828871
  H   0.46959386869894     -2.91614113483311      2.02039199826187
  C   -0.11635143192908      2.93593916172453      1.60830437617657
  H   -0.27658794275567      2.51016768528876      2.60133652686527
  C   0.01812442826553      4.79931812435797      0.09433903849845
  C   0.99590320605124     -4.33764455186322      0.46789800703229
  C   -1.89318092420963     -0.72320215570429      4.42979778730289
  H   -2.93752428773990     -0.90051222968458      4.66510746836908
  C   0.40428865514171     -0.48733394541189      5.15276120176320
  C   -6.26681920168126     -0.89074204948651      0.81637747965383
  H   -7.28582849923821     -0.98591585532405      0.43388660048177
  C   1.35837551231096     -0.66860096082717     -3.28120436458007
  H   1.62017298631869     -1.51705509884587     -3.90928920185084
  C   -2.60171890150886     -0.15843545543362     -1.60230158974790
  C   1.30677078095997     -4.46704118269661     -0.89631322351417
  C   -6.03153087035591     -0.99837437168908      2.19938121077392
  H   -6.87220294848970     -1.17410381261521      2.87485291128989
  C   1.32096933062311     -3.33817704815837     -1.70578277057470
  H   1.56338259670982     -3.41707453479897     -2.76588832149320
  C   1.34667468476726      0.62528665528490     -3.80938484868196
  C   -3.93594092110607     -0.54970913885954      0.47167978096275
  C   -5.21673063101208     -0.66261981069984     -0.07400998523760
  H   -5.38653428566773     -0.57601545477119     -1.14818018996715
  H   -0.43215929641412      4.97489727251942      2.22777288027967
  H   0.97574543966761     -5.19739129314730      1.13916240522372
  C   -0.94216867507386     -0.70938950067324      5.45249250101588
  H   -1.26350063377376     -0.87419805806700      6.48351528941275
  H   1.17075100016826     -0.47018440518496      5.92891355256805
  N   2.36696459744912      0.23834590085555      1.12240871871188
  S   5.14323803224538      0.58090411051163      1.42048038535581
  H   -3.29900068494225      0.62474798544184     -1.93180655192385
  H   -1.58211138395083      0.12772703537932     -1.86270313902572
  O   1.97043630060110     -0.14390779312529     -5.99728625659175
  C   1.69567784688517      0.77934042064520     -5.26381948806902
  O   1.67271496674733      2.05519268865492     -5.67391603172149
  H   1.90841112893886      2.07232058732080     -6.62231474155456
  H   -2.86229493803937     -1.10499319727635     -2.09845211659932
  H   1.53833323735634     -5.44695426392189     -1.32111067252200
  H   -0.03877274217780      5.87103060735690     -0.11169340284049

63
[S2] in S7 excited state
  Ru  0.19278226983134     -0.02458485223032      0.77412460241904
  N   0.66783681823308     -1.98473610398003      0.20077048405612
  N   0.60231182832424      0.24041699321496     -1.16007590644461
  N   -2.34240873445492     -0.49734113127187      2.01676225467566
  N   -0.20683151592296     -0.30099885489824      2.83079307375202
  N   0.10826544351097      2.06600360319621      0.63590309309435
  N   -2.74806406290009     -0.34063917307572     -0.14197771489244
  C   0.69242824953327      1.52423066491892     -1.63881954845656
  C   -1.73952066855422     -0.29117819940424      0.76527161675204
  C   0.36869587290943      2.54137448764757     -0.63469508656521
  C   -1.50867563528097     -0.50972872785480      3.14397888086697
  C   -3.72752901019480     -0.66791344877940      1.87390508088738
  C   3.64627669604118      0.42433903697708      0.97984469606476
  C   -4.78923600858682     -0.88968117805196      2.75966340752630
  H   -4.65407846678016     -0.96612203341978      3.83584777400455
  C   1.02359723730486     -0.84295799382064     -1.89237732736580
  C   1.08952133243495      1.74516334333805     -2.94936080307457
  H   1.15324379352277      2.75565285062796     -3.35110058483881
  C   1.01070008451149     -2.09664795011261     -1.13247821583252
  C   -0.20810263027586      4.31432889527633      1.42516635140364
  C   0.70732132298299     -0.28905042159369      3.82193811444290
  H   1.74121069110428     -0.11821182398020      3.51661243547383
  C   0.32689751350760      3.92334595983801     -0.89314255413006
  H   0.52487472937603      4.28865713693042     -1.90182739900685
  C   0.65707687446986     -3.08961266056982      0.97527282784571
  H   0.38402873193807     -2.94009807518228      2.02215327225612
  C   -0.16624584265376      2.94091144436348      1.62587330763395
  H   -0.35839242720584      2.50793209396612      2.61002754816692
  C   0.03979645585478      4.81341877296077      0.13447534341351
  C   0.96937808791637     -4.35198976577997      0.48839582057608
  C   -1.93164825580091     -0.71571986430172      4.46182089088461
  H   -2.97626573571538     -0.88848069908191      4.70228773104548
  C   0.36775292707300     -0.48256692047645      5.15638206390260
  C   -6.30374168035214     -0.91233271842654      0.83123695302972
  H   -7.32150081329835     -1.01308369246062      0.44617496426830
  C   1.42736308374390     -0.66799790074164     -3.20616252071014
  H   1.75444192621358     -1.50821772967768     -3.81899342884332
  C   -2.63475709793914     -0.18449679696271     -1.58627940090116
  C   1.30690804134265     -4.48517504278626     -0.86963227032267
  C   -6.07262825404275     -1.00979665085070      2.21573864305389
  H   -6.91456768791433     -1.18321548886957      2.89028878758389
  C   1.32636867181292     -3.35433026069835     -1.67715549558170
  H   1.58657999512560     -3.43202905288355     -2.73378464230220
  C   1.44101368425348      0.63750058152776     -3.76733165096475
  C   -3.97004638810671     -0.56728009433084      0.48654898714413
  C   -5.25067544122207     -0.68716527209925     -0.05847770405488
  H   -5.41792753065305     -0.60809514969319     -1.13400539850025
  H   -0.43173619422742      4.97730901107586      2.26303520106953
  H   0.94621234375069     -5.21158955147071      1.16073586641605
  C   -0.97602971972997     -0.69986889903554      5.47681607791274
  H   -1.28638070279694     -0.85854019417739      6.51231218593021
  H   1.14491791134563     -0.46377726572156      5.92282309941658
  N   2.48715222087219      0.26694845017101      1.02617376917615
  S   5.28085001265789      0.64496436559144      0.91291280932830
  H   -3.24023776944910      0.67376912315296     -1.91503037730556
  H   -1.58729816497513     -0.01769670307700     -1.84538920132141
  O   2.18852291800635     -0.11477874850518     -5.90843313204572
  C   1.85978936644445      0.79670119184155     -5.16474677856223
  O   1.85097235362387      2.08602119342737     -5.58266583657024
  H   2.14195449121550      2.08535929212360     -6.51343133085978
  H   -3.00309281537105     -1.09229120274177     -2.08771773747830
  H   1.55260857396100     -5.46423761434083     -1.28812306306585
  H   0.01048286843678      5.88790597710799     -0.06183066955863

63
[S2] in S8 excited state
  Ru  0.22884582425832     -0.02952657052491      0.75311679481391
  N   0.65739304515244     -2.01262828419884      0.17006583362768
  N   0.72244482447210      0.24776151570456     -1.16678384334431
  N   -2.31613490929780     -0.49956751954201      2.02592517578472
  N   -0.16722405780812     -0.30864963223875      2.80990741395171
  N   0.07272588878830      2.06989002527734      0.61138045103492
  N   -2.74529898862787     -0.33995218234570     -0.12380350404530
  C   0.74613425893540      1.52606445527370     -1.64166059910830
  C   -1.73621489137643     -0.30146462145438      0.77390214497906
  C   0.36885019826148      2.54076699555871     -0.65139810320655
  C   -1.46597565188118     -0.51541061704070      3.14112838045054
  C   -3.70932490309151     -0.65585893183979      1.90096567995553
  C   3.58158858143895      0.45778070863461      0.96764407940702
  C   -4.76005197651213     -0.86314765551659      2.80154622254040
  H   -4.61034441659877     -0.94106832983810      3.87592376526457
  C   1.09099750753902     -0.84361976091559     -1.89701607403704
  C   1.11811597068550      1.74689710451851     -2.96953509263470
  H   1.14345963397260      2.75205473707970     -3.38679299783396
  C   1.04078163759601     -2.10750980054589     -1.15139773606037
  C   -0.35096311788313      4.31440681500573      1.35739930657476
  C   0.76324014156333     -0.29961783784334      3.78771137668033
  H   1.79147511154518     -0.12931308100288      3.46576635042006
  C   0.30607557111231      3.91771428383195     -0.92729601053583
  H   0.54038141613967      4.28043168515667     -1.92889454578266
  C   0.59176448756614     -3.12634870636201      0.91900743096819
  H   0.28310844391456     -2.99229896836885      1.95822109914575
  C   -0.27352909237741      2.93967972168845      1.57529159767745
  H   -0.49566758719634      2.51129725484425      2.55529466931896
  C   -0.05517722717755      4.80992748417451      0.07892232425316
  C   0.89651776548415     -4.39072673492306      0.41689885871227
  C   -1.86896029700623     -0.72315021498177      4.46365527371869
  H   -2.91060779263657     -0.89537626774908      4.71715141398208
  C   0.44082027424392     -0.49463862470077      5.12532426679396
  C   -6.30030996262851     -0.86584218236832      0.89505679608510
  H   -7.32392617214707     -0.95185512916629      0.52224969797230
  C   1.46964624756745     -0.66718096268315     -3.22780656285281
  H   1.76779160519119     -1.50493813067160     -3.85742118253893
  C   -2.64081769292031     -0.18629124455433     -1.56879647307290
  C   1.28770414711875     -4.50485995309584     -0.92480873711321
  C   -6.05328587953443     -0.96598672559560      2.27472205728379
  H   -6.88815706656344     -1.12743710823965      2.96103678848729
  C   1.35932792913451     -3.35686264774190     -1.71014069466707
  H   1.66113710483207     -3.42059234883012     -2.75623877745148
  C   1.47704185127695      0.63843922954260     -3.76772365190181
  C   -3.96721184964214     -0.55303627903355      0.51938699379562
  C   -5.25513608735535     -0.65571384934641     -0.00928831257173
  H   -5.43672380931458     -0.57438300921833     -1.08211966514533
  H   -0.63781830066361      4.97553753622249      2.17697182067729
  H   0.82612618616004     -5.26214997638920      1.07020448488065
  C   -0.89861503076008     -0.71074341926701      5.46525234996643
  H   -1.19378383418104     -0.87098065163045      6.50475390007361
  H   1.22893478954633     -0.47785540912260      5.88016168814267
  N   2.43220143692429      0.25266287819004      1.11597818562677
  S   5.19296295017114      0.73844135896584      0.80503806007099
  H   -3.24624443363593      0.67271668292205     -1.89431314893690
  H   -1.59594513372215     -0.02118768974748     -1.84006027603591
  O   2.20518888493796     -0.11662768682140     -5.91817592772817
  C   1.88494290925120      0.80071677623400     -5.18753665416635
  O   1.86574662509076      2.08306413622264     -5.59662794123338
  H   2.14577130399988      2.10154093153618     -6.53213975299591
  H   -3.01176075911732     -1.09498279588638     -2.06578646923355
  H   1.53395687423186     -5.47911015172576     -1.35362192552218
  H   -0.10569050644666      5.88109937648386     -0.13007807336162

63
[S2] in S9 excited state
  Ru  0.32661852683203     -0.00419067069839      0.75442419272061
  N   0.71345160144425     -1.99218049510385      0.17361617763982
  N   0.69519360091702      0.25135828271756     -1.18745937162920
  N   -2.27782165073170     -0.50351758224287      1.99553240689601
  N   -0.12317705973931     -0.28084132238525      2.80805549978099
  N   0.13678189030623      2.08875460648338      0.60032919450127
  N   -2.71467615589489     -0.31373145475456     -0.15720561111020
  C   0.70561525177562      1.51697941280356     -1.67524302907077
  C   -1.69797767316910     -0.28729895985526      0.75304146928474
  C   0.36717367335633      2.54913928377240     -0.67145400406160
  C   -1.44881094362907     -0.52668951800154      3.12675168405905
  C   -3.67006182116265     -0.65972354269791      1.86040182765875
  C   3.49890051574611      0.39005029740591      1.34143769228877
  C   -4.72531604443063     -0.87940987470891      2.75461755740931
  H   -4.57928468916061     -0.97040002218857      3.82811154580900
  C   1.03762472529678     -0.83731466582139     -1.92202888322596
  C   1.03671728437596      1.73107376994803     -3.01362708547016
  H   1.05233049266518      2.73494685183162     -3.43495193618752
  C   1.02616176039537     -2.10329983663274     -1.15770118600772
  C   -0.23986519974942      4.33614285778083      1.34857174613149
  C   0.77785231708523     -0.27120704980898      3.83794517051323
  H   1.81307468560148     -0.07132942319163      3.56054474055630
  C   0.29117904492263      3.91610092856608     -0.96219410761941
  H   0.47144100794488      4.27054904133318     -1.97762192132284
  C   0.69866811596241     -3.09222095209155      0.94185857575290
  H   0.44433940769284     -2.94347403937716      1.99337248948261
  C   -0.15586862131145      2.96208599280341      1.57603768441831
  H   -0.32780868478671      2.53797278245615      2.56757786885109
  C   -0.01503022120230      4.81937920512443      0.05676298997219
  C   0.98910157001931     -4.36020670174839      0.43732849071113
  C   -1.86456295112021     -0.77164512351661      4.43429142669590
  H   -2.90823230266958     -0.97612502485912      4.65559561296815
  C   0.42949138192768     -0.49698578696922      5.15221733204206
  C   -6.26382236416619     -0.86259731700412      0.84666742227019
  H   -7.28702942688459     -0.94687228876886      0.47181761207538
  C   1.37265545968281     -0.67322016703210     -3.26511787814868
  H   1.64873310148961     -1.51784440087032     -3.89615971807716
  C   -2.62089618545967     -0.14244321425331     -1.59876021161346
  C   1.30456302803674     -4.48956556888843     -0.91780781927395
  C   -6.01803688806697     -0.97862113158557      2.22728689774410
  H   -6.85324637193166     -1.14984379666693      2.91088181748114
  C   1.32279482172173     -3.34919143440030     -1.72203606347410
  H   1.56790076647808     -3.42451744953639     -2.78187859239399
  C   1.36272003882950      0.62145412839625     -3.81444051766952
  C   -3.92799243526783     -0.53880234361900      0.47727224625931
  C   -5.21909342319210     -0.63916335106323     -0.05228771984822
  H   -5.40058357909269     -0.54534109774631     -1.12420603511216
  H   -0.48023855569909      5.00604742137466      2.17616766234493
  H   0.96424452705116     -5.22422220922452      1.10393925754918
  C   -0.92952842970782     -0.76027387203622      5.47363530534280
  H   -1.24499427889265     -0.95127568065139      6.50049824073922
  H   1.20325003531807     -0.47196352113097      5.92248867887921
  N   2.35027730531533      0.24526680321124      1.10708205332308
  S   5.08169794395741      0.59009780144771      1.66795960138322
  H   -3.24963768859436      0.70329223192988     -1.91636272370106
  H   -1.58561404385798      0.05544812067244     -1.87938744822350
  O   2.00666364697159     -0.15585507614884     -5.98346549360250
  C   1.72023423987164      0.77184816695853     -5.25790016956744
  O   1.69002601440481      2.04787872155354     -5.66843359356011
  H   1.93206445517224      2.07017442620593     -6.61518758401470
  H   -2.96793817997270     -1.05369330682842     -2.10977006508580
  H   1.53553652376303     -5.46717184568887     -1.34715366837225
  H   -0.07563289278702      5.88862998502134     -0.15857773409148

63
[S2] in S10 excited state
  Ru  0.23938820225793     -0.02598796714126      0.75938975483239
  N   0.66904679653394     -2.00392131625441      0.18853893549894
  N   0.67034580637491      0.24326647067094     -1.18011737643722
  N   -2.30940822014728     -0.50132147330222      2.00648478481188
  N   -0.16214108435490     -0.30874368462409      2.80260751698719
  N   0.08217334187448      2.06766306674999      0.61779023585911
  N   -2.73837181388445     -0.32284454866297     -0.14502722607080
  C   0.69648679702638      1.50910080853790     -1.65008568392348
  C   -1.72293311380327     -0.29317205836263      0.75375262480288
  C   0.34851136673328      2.52549373754378     -0.65693604196056
  C   -1.46660702378895     -0.52249530779747      3.12819715217812
  C   -3.69734305140179     -0.65414573988529      1.87787000577515
  C   3.57547815503458      0.44730817801992      1.10346059004202
  C   -4.75166060469547     -0.86830887562234      2.77536117539674
  H   -4.60494709408733     -0.95524268177863      3.84914186378329
  C   1.03666508053765     -0.84302165745074     -1.89798857140281
  C   1.06702332339769      1.73627787396961     -3.00068081407802
  H   1.08849040260595      2.74055927220510     -3.41720397417459
  C   1.01861711081841     -2.09578513991255     -1.14463912971257
  C   -0.27779816702782      4.31794611577419      1.37370170134001
  C   0.76143868281969     -0.30452800279226      3.79278854513481
  H   1.79210157695695     -0.12961303109254      3.48181323191593
  C   0.29707642331243      3.90378343291074     -0.93354883718217
  H   0.50365779333595      4.26280787193771     -1.94221992576980
  C   0.65199030735302     -3.10612407254649      0.95104440007460
  H   0.36875457848583     -2.96660060726066      1.99679528771313
  C   -0.21690667150810      2.93920173231496      1.59093367131051
  H   -0.41502276051202      2.51384711867202      2.57739636784258
  C   -0.01706945255455      4.80197053246897      0.08488105514287
  C   0.97464091150518     -4.37094955105749      0.45367847601969
  C   -1.87620132993535     -0.74018829363364      4.44555022190477
  H   -2.91881708376146     -0.91753475703197      4.69105670212439
  C   0.42958361716789     -0.50922727802662      5.12425032784799
  C   -6.28784362346784     -0.85521119499860      0.86335866848561
  H   -7.31162613503805     -0.93833868764421      0.49065022230268
  C   1.41179488592867     -0.67206899220407     -3.25429786169532
  H   1.69996979086011     -1.51402944002537     -3.88118023706553
  C   -2.64030902512974     -0.15971288041026     -1.58936104566720
  C   1.32875607467422     -4.48556295420217     -0.89776075192776
  C   -6.04160286829476     -0.96623413414780      2.24577314782548
  H   -6.87839854514072     -1.13286593576639      2.92834326775687
  C   1.35103880244785     -3.34577340760285     -1.69900681082526
  H   1.62537114660978     -3.41538684305073     -2.75201990223411
  C   1.41272535878604      0.62555893144255     -3.78542239147765
  C   -3.95499143683260     -0.54001446552645      0.49360098442506
  C   -5.24412305383653     -0.63880214853147     -0.03731970488689
  H   -5.42438284640726     -0.54925669912634     -1.10957056230380
  H   -0.52625703608553      4.98578148369721      2.20003177548677
  H   0.94489364679814     -5.23718160064045      1.11649177207166
  C   -0.91422060585382     -0.73232432583532      5.45709697378811
  H   -1.21601524269404     -0.90055832594008      6.49313174608603
  H   1.21295976585641     -0.49506013752101      5.88427566407460
  N   2.41621807281419      0.26565164679968      1.05692558275337
  S   5.20070153421083      0.69961766911992      1.17878278704974
  H   -3.25303897471954      0.69725391503322     -1.90632262576691
  H   -1.59943068467259      0.01414287270069     -1.86614294198934
  O   2.11285269278949     -0.13587760996608     -5.94983637976958
  C   1.80842345390257      0.78429765259528     -5.22230380494764
  O   1.79200198545936      2.06226734402793     -5.63022522735937
  H   2.05975615378360      2.08268898385087     -6.56988691227197
  H   -3.00813984054879     -1.06756747518265     -2.09020464092115
  H   1.58653623633110     -5.45805265796413     -1.32445797616782
  H   -0.05756248519984      5.87354924947954     -0.12547986245569

69
[S3] in ground state
  Ru  0.29162978181197     -0.00161000093568      0.74315496195134
  N   0.66395576681097     -1.98107076288145      0.15880113794714
  N   0.68866352316221      0.25879008397953     -1.17008007162690
  N   -2.28397122866424     -0.49020371201149      1.99809270036768
  N   -0.14041801983544     -0.28169983098728      2.80518129602674
  N   0.12185256856086      2.08420098306770      0.59753296440040
  N   -2.72424374423042     -0.32756201403452     -0.14329519915283
  C   0.73475096271346      1.52218540621454     -1.66010032643749
  C   -1.70779299547283     -0.27715768900955      0.74530429380629
  C   0.38341547072239      2.55260067750586     -0.66188402462820
  C   -1.43972190551981     -0.49710492277705      3.11884304739834
  C   -3.67547727143236     -0.67201841329143      1.87997096657406
  C   3.51762354229296      0.36699213732215      1.26042635499588
  C   -4.72185276278909     -0.90442343516075      2.78024206169251
  H   -4.57398398427641     -0.98324023713030      3.85443371469681
  C   1.03992181005411     -0.81942261121279     -1.91458739955526
  C   1.09631474141380      1.74175955182948     -2.99113818616175
  H   1.13251937243400      2.75005515267373     -3.40075112457845
  C   0.99703914760209     -2.09100271770927     -1.16419488108526
  C   -0.26026209154353      4.33057221225420      1.34640358805631
  C   0.77485572557861     -0.26224963973656      3.79508927569377
  H   1.80529427030053     -0.08510384630067      3.48535884230909
  C   0.32240697762318      3.91807256638515     -0.95259709476118
  H   0.52770429662745      4.27461433623693     -1.96099856060191
  C   0.62717886010639     -3.08885760267332      0.91797201248692
  H   0.36788843180851     -2.95233405671911      1.96907546958613
  C   -0.18435470749049      2.95920230405607      1.57008480417900
  H   -0.37372906385860      2.54185729318531      2.56033415722781
  C   -0.00634084752593      4.82270189664942      0.06122605964430
  C   0.90212096835582     -4.35436135824206      0.40880589224923
  C   -1.85743916199557     -0.70449898046618      4.43828842612561
  H   -2.89988727338043     -0.88354335326749      4.68092453378570
  C   0.43852987131111     -0.45595201089729      5.12937319905330
  C   -6.26506504509188     -0.93665697406218      0.87755561453021
  H   -7.28681757104028     -1.04576616555792      0.50565796106558
  C   1.40547614505776     -0.65154603025306     -3.25046481959049
  H   1.68406190089111     -1.49901221253808     -3.87651396255148
  C   -2.63594089408453     -0.17894486829790     -1.58815616041548
  C   1.23291088902539     -4.48344922310275     -0.94463888051701
  C   -6.01287097658504     -1.03435455013914      2.25565033060252
  H   -6.84220933139213     -1.21690913232968      2.94341534398018
  C   1.28256382572089     -3.33299043954280     -1.73751901907256
  H   1.54138407761945     -3.40314178772988     -2.79304399197458
  C   1.42229020752631      0.64005713617870     -3.79433377864950
  C   -3.94035721875570     -0.56966681028873      0.50078715907772
  C   -5.22590137231995     -0.70068501708532     -0.02618334959652
  H   -5.41058825590401     -0.62279607921528     -1.09869643392527
  H   -0.51432789842757      5.00768451935936      2.16292982362601
  H   0.85876205110572     -5.22941623083783      1.05853109086208
  C   -0.90182663223932     -0.68183396720082      5.45179503897563
  H   -1.21021908683977     -0.84111862684008      6.48768045926621
  H   1.21702525831450     -0.43028897957339      5.89388097134127
  N   2.35186043352809      0.23603885096926      1.10755287103222
  S   5.12397796178875      0.54826684024139      1.48529718240311
  H   -3.35612232953338      0.58074836060597     -1.92533238881287
  H   -1.62925126950751      0.13934162445074     -1.86361935945593
  O   2.09584852520814     -0.13081004049217     -5.95710857067232
  C   1.80434870642187      0.79506790523890     -5.23393836964460
  O   1.78619107668681      2.07075440264324     -5.63711345231919
  H   2.04363374736733      2.09920570019857     -6.57988857932321
  C   -0.09426865526376      6.29920602926295     -0.18247139829955
  O   -0.39471055542905      7.10337155678978      0.66963191717737
  O   0.19615948355188      6.63068022082772     -1.44549906677102
  H   0.11715228365952      7.60123783933639     -1.53482870014852
  C   1.52075572847420     -5.84782128168993     -1.49536428822743
  O   1.47015521311839     -6.86156418195429     -0.83731816031493
  O   1.83804499199715     -5.82221408379315     -2.79468418269617
  H   2.01082104652154     -6.73946929720665     -3.08665294534665
  H   -2.86603749244613     -1.13499241228772     -2.08298879727999

69
[S3] in S1 excited state
  Ru  0.35358479818842     -0.00600341983019      0.77777390119901
  N   0.63795682017313     -1.99192505955157      0.14009975748177
  N   0.74822658114244      0.25820164249822     -1.16789889509986
  N   -2.22758354059354     -0.48602632835540      2.02489750804541
  N   -0.07742190915691     -0.28726018909920      2.83174438443611
  N   0.08170219790153      2.07144926080073      0.58053614205013
  N   -2.66875151077977     -0.31923928175679     -0.11605005301455
  C   0.77967513083611      1.53271368464511     -1.65789736902191
  C   -1.65928694336145     -0.27899953200857      0.77234737722312
  C   0.37820449304956      2.54309768909700     -0.68176702534549
  C   -1.37817711158322     -0.49763528177258      3.14469957207332
  C   -3.61957196487692     -0.65528931998578      1.90837706133893
  C   3.52781075584010      0.38757829281900      1.20900151654313
  C   -4.66729356536837     -0.87949474253626      2.81147187299352
  H   -4.51784497821756     -0.96182482273353      3.88503530344851
  C   1.10429894769839     -0.82939435092908     -1.91421466089672
  C   1.15918254664281      1.75271445760318     -2.97868205385911
  H   1.18369328106349      2.76019923810484     -3.39177976617694
  C   1.01393409366071     -2.09256690993407     -1.18309954995737
  C   -0.43542397936039      4.29734513648528      1.30931737753144
  C   0.83887675850812     -0.27301288037971      3.82143761717661
  H   1.87059480143882     -0.09913419487149      3.51464294051055
  C   0.27871581056185      3.91296028061103     -0.96713000248713
  H   0.51691801350237      4.27622468978389     -1.96607950120729
  C   0.50710858757586     -3.11193368075307      0.88177063477620
  H   0.20217604331888     -2.97274792466092      1.92077792429631
  C   -0.31824934213678      2.93632500022328      1.53661168374524
  H   -0.54374511374623      2.50694353816146      2.51480154705918
  C   -0.12884235433447      4.80102208686663      0.02584198422320
  C   0.74840857737116     -4.37634330124634      0.37080605728310
  C   -1.79735416047928     -0.70495155410817      4.46300829553284
  H   -2.84047775715210     -0.87975876116290      4.70562896547695
  C   0.50108285839818     -0.46726570200441      5.15502351255149
  C   -6.21187142191117     -0.89064820040604      0.90705987432598
  H   -7.23594930006230     -0.98781199291321      0.53861024323971
  C   1.49019685039254     -0.65469042724808     -3.23799974042638
  H   1.77483455081857     -1.49917401388663     -3.86581161953480
  C   -2.56921386161803     -0.16133789740906     -1.56219533883465
  C   1.14305195113322     -4.50002262435371     -0.97902855486754
  C   -5.95796937186194     -0.99442031754557      2.28728855062780
  H   -6.78918971512446     -1.16939977693193      2.97462017053421
  C   1.27347794783124     -3.34806744716671     -1.75221722961344
  H   1.57169516652462     -3.41700048650867     -2.79772695920183
  C   1.51884799966833      0.64874569683611     -3.78301263055765
  C   -3.88569985733065     -0.54844119639678      0.52858898299850
  C   -5.17415519870851     -0.66408993708876      0.00175281630007
  H   -5.35876931109258     -0.58067773312019     -1.07031170040887
  H   -0.75760194024868      4.96671801204806      2.10730360645970
  H   0.63595642820228     -5.25903807812302      1.00072400295462
  C   -0.84113437057635     -0.68788057059868      5.47636711270893
  H   -1.15011372158394     -0.84766453351087      6.51193203009617
  H   1.27888299705455     -0.44618776035152      5.92023369159086
  N   2.35723491766560      0.23873115669163      1.08395784186935
  S   5.12275097469130      0.58840054698685      1.39668261555200
  H   -3.22859415061747      0.65662882506235     -1.88658491586421
  H   -1.53630938940060      0.07145775747782     -1.82768103806872
  O   2.25185340040951     -0.10763895956270     -5.92877986605035
  C   1.93393102807207      0.80938645960707     -5.19613672219096
  O   1.92687803553346      2.09364003147254     -5.60342680208378
  H   2.21160468221988      2.11042536768070     -6.53729123299104
  C   -0.25803593540248      6.26742880082329     -0.22507215711647
  O   -0.62417713179211      7.06543911578217      0.61018925197576
  O   0.07388014822474      6.61407229411202     -1.47805307980629
  H   -0.03719358663716      7.58115729323866     -1.56486893881700
  C   1.39821428206857     -5.86344530957467     -1.53333213828921
  O   1.27066959068600     -6.88518744153661     -0.89444902977013
  O   1.78374115990064     -5.84187552192745     -2.81802882429385
  H   1.92765160486921     -6.76459217973285     -3.10668376829091
  H   -2.88040231772276     -1.09250671194516     -2.05837256408530

69
[S3] in S2 excited state
  Ru  0.34094999968713     -0.01575949952579      0.78967934808849
  N   0.70369661988891     -1.99763014361961      0.19421491317892
  N   0.71784102974777      0.24879749034980     -1.17355688902342
  N   -2.25865099658534     -0.48900065333157      2.00332745031710
  N   -0.11775084728795     -0.30137658042837      2.83277072638251
  N   0.13810329155943      2.07009268711255      0.63436331076495
  N   -2.68252840635613     -0.31602833209146     -0.14002179914755
  C   0.73942568863734      1.51954014868301     -1.64626216737512
  C   -1.67581776570489     -0.28336494891941      0.75489455636082
  C   0.37862546081384      2.53522447211764     -0.64705874409038
  C   -1.42193268971676     -0.50783371010584      3.13171729580803
  C   -3.65280405600963     -0.64673128662011      1.87669193549781
  C   3.51156575975354      0.40653043468790      1.12020967750602
  C   -4.70882805639362     -0.86315518178551      2.77064229944031
  H   -4.56893736516184     -0.94985221234111      3.84517469619828
  C   1.06809559974123     -0.84088855976065     -1.90204054934654
  C   1.09895037960895      1.74070577209545     -2.97924950258935
  H   1.12508458339406      2.74635588047598     -3.39533329232127
  C   1.02436805873755     -2.10197295498645     -1.14817956839350
  C   -0.31696194621115      4.31444552315055      1.36090271862115
  C   0.78860740465325     -0.29395798083283      3.83236989086330
  H   1.82503259918406     -0.12309726075819      3.53931081818194
  C   0.27962762239747      3.89888806453641     -0.94230352649361
  H   0.47260931342117      4.24988728837742     -1.95544668878394
  C   0.64497153380082     -3.12070492454682      0.93954963063165
  H   0.38723143370377     -2.98740777031029      1.99238484537812
  C   -0.20102674062616      2.95383999797035      1.59576409097055
  H   -0.38145698689091      2.53881267683406      2.58969787309040
  C   -0.07119195781661      4.80793373937624      0.05907297294147
  C   0.89633801524157     -4.38135382034895      0.42241473578587
  C   -1.85420521295407     -0.71810646724929      4.44547784565629
  H   -2.90027151724327     -0.89051596755206      4.67667680803481
  C   0.43708260904986     -0.49129709542118      5.16215497704626
  C   -6.24089587009576     -0.85443828179699      0.85701400598194
  H   -7.26284501453812     -0.93976683991592      0.47967432673139
  C   1.43359006900759     -0.66869424732371     -3.23926569872342
  H   1.72055673383207     -1.50946954487153     -3.87014932154206
  C   -2.58607978025246     -0.15261043662587     -1.58526073642770
  C   1.22794003543456     -4.50664593270870     -0.94582626654855
  C   -5.99844215038152     -0.96439325368812      2.23722022917337
  H   -6.83565090468060     -1.13288585186360      2.91895533273653
  C   1.28894421616701     -3.34851622313180     -1.72513800370076
  H   1.53953296369815     -3.41389512765520     -2.78345352403885
  C   1.44058137020963      0.63214765359425     -3.77722409891663
  C   -3.90753193608100     -0.53498766853864      0.49652950904597
  C   -5.19235139571609     -0.63583332501591     -0.03987192513822
  H   -5.36843924454364     -0.54702785391856     -1.11297248720070
  H   -0.59181685063798      4.99351571902560      2.16851015829863
  H   0.83992739512498     -5.26248003505558      1.06223682529257
  C   -0.90884311719897     -0.70802741354688      5.46940600781846
  H   -1.22915497157115     -0.87029356518906      6.50111739854881
  H   1.20802286061462     -0.47544466154824      5.93445306247482
  N   2.34187850768959      0.23828055375815      1.04520921630283
  S   5.11260540241973      0.63497441991199      1.22905302464832
  H   -3.20134443531021      0.70293544446442     -1.90058804034710
  H   -1.54597220023387      0.02344919391694     -1.86299712735020
  O   2.13725011018392     -0.12904400831597     -5.93720940429171
  C   1.83325135966327      0.79174361213745     -5.20858660205086
  O   1.81540637392739      2.07150478316086     -5.61384085408295
  H   2.08186109048316      2.09487293025678     -6.55371679182239
  C   -0.19925232825350      6.26660946567833     -0.20080733132383
  O   -0.52877774545272      7.08014709559138      0.63747726864097
  O   0.08864840843728      6.60172904207760     -1.47105285112603
  H   -0.02212552160066      7.56842939056707     -1.55780550307140
  C   1.49324862341625     -5.85827362286790     -1.50721460896697
  O   1.43560943297713     -6.88503296385961     -0.86257880308281
  O   1.80629528786302     -5.83270458553484     -2.81478499677556
  H   1.96271922558108     -6.75322152913693     -3.10236617127883
  H   -2.95308845824546     -1.06127115726308     -2.08485590706751

69
[S3] in S3 excited state
  Ru  0.27991630254034     -0.02401252773678      0.79016607666607
  N   0.71777736645206     -1.96977516139251      0.15228326585091
  N   0.65899913079152      0.24197577351783     -1.18224989416934
  N   -2.30375054185671     -0.49088548135346      1.99132789933469
  N   -0.15307689415776     -0.30672829633011      2.81729006854729
  N   0.15515496698711      2.05638958994825      0.58787304335029
  N   -2.72912290849171     -0.31942775466075     -0.15124803536113
  C   0.70621601888687      1.51647792048052     -1.67446068587620
  C   -1.72549030639898     -0.28797132945293      0.74187967168348
  C   0.37748678678538      2.53324054328852     -0.68295607694826
  C   -1.46097302695448     -0.51201928287777      3.11818483270776
  C   -3.69708753064900     -0.64624472505410      1.86768606206580
  C   3.53600204279186      0.39187084958842      1.17717629923772
  C   -4.75150974965409     -0.85845350781492      2.76407181246793
  H   -4.60931458986275     -0.94268805600751      3.83860709609619
  C   1.03582812493647     -0.83962013309890     -1.92964636898550
  C   1.05817088378889      1.73370273120851     -3.00302354872634
  H   1.09097814593143      2.74316669397464     -3.41053711467736
  C   1.02472816955128     -2.09202993540301     -1.18212452536615
  C   -0.23669579409375      4.28368227782236      1.37768081837222
  C   0.76843309917540     -0.30012263011398      3.80404799974196
  H   1.79837487483501     -0.12941763859063      3.48897615759564
  C   0.29364143237961      3.90737124068617     -0.94896630119990
  H   0.47037103623014      4.27476318990217     -1.95915347533807
  C   0.69848900458981     -3.06744020564286      0.93912947709925
  H   0.45487268552164     -2.91286989216817      1.99180569513015
  C   -0.13818650495277      2.91854035984749      1.58582746757118
  H   -0.29822279325252      2.48731379064911      2.57566361985279
  C   -0.01665781184489      4.79445114884475      0.07938400739000
  C   0.97128849141753     -4.33293103374789      0.44797540330399
  C   -1.87968688646271     -0.72217463928359      4.43151093654173
  H   -2.92293890626032     -0.89401800298149      4.67586204490615
  C   0.42532800649047     -0.49869001218273      5.13502762682136
  C   -6.28437553249995     -0.85027065547925      0.84869170796831
  H   -7.30724299910289     -0.93463300145724      0.47407847601393
  C   1.39290765181633     -0.66739735711028     -3.26146803066236
  H   1.68803134973487     -1.51192733492983     -3.88430179284395
  C   -2.62563090641396     -0.15979274838631     -1.59731819596658
  C   1.28482032078890     -4.48181029107490     -0.92041399633996
  C   -6.04011963657428     -0.95776782132230      2.23041826966907
  H   -6.87784576675499     -1.12295289780460      2.91218717944048
  C   1.31020766442662     -3.34958826063204     -1.73208943835953
  H   1.55065706301378     -3.43487094705539     -2.79116391559022
  C   1.39204973948961      0.63011482820539     -3.81484024702363
  C   -3.95274319708054     -0.53601439615750      0.48641450708658
  C   -5.23868518246647     -0.63569201782852     -0.04987786076041
  H   -5.41513630946212     -0.54876366147415     -1.12295962943336
  H   -0.47739786311109      4.95127089031512      2.20535574135712
  H   0.94611129033909     -5.19791824833030      1.11122248649455
  C   -0.91942230087154     -0.71318567714636      5.44617705115985
  H   -1.23277693180780     -0.87601877529371      6.47998771514697
  H   1.19849977816287     -0.48569869487310      5.90463394452976
  N   2.36786081613406      0.23739140893174      1.07664438315543
  S   5.14649041403547      0.60330740778495      1.32587432774429
  H   -3.25539225725117      0.68340628867392     -1.91585975474000
  H   -1.58567240786874      0.03343784325241     -1.86434139573065
  O   2.07932989963910     -0.13206127304486     -5.97364751348326
  C   1.77437431076384      0.78740249308397     -5.24023160799782
  O   1.75231487752590      2.06897412267867     -5.64998112441404
  H   2.01544787306380      2.08689604238501     -6.59036772738633
  C   -0.12631412851616      6.26608791782659     -0.14655755074937
  O   -0.42537226330511      7.06121860805892      0.71764972466792
  O   0.14254264033101      6.62062338745822     -1.41234942598256
  H   0.04700948231931      7.59066610446330     -1.48292827420973
  C   1.57819949605399     -5.84705073734573     -1.44980067772878
  O   1.55548848969706     -6.85196567176157     -0.77306721943373
  O   1.87009608716510     -5.84736352315672     -2.75917191752819
  H   2.04827091089046     -6.76956485403045     -3.02978250809019
  H   -2.97482479749467     -1.07751436128770     -2.09258706566592

69
[S3] in S4 excited state
  Ru  0.33429823285233     -0.01158940739405      0.79103560503597
  N   0.71131032791601     -2.00419089580850      0.19989814292120
  N   0.70844770666073      0.25134421528046     -1.16708895703875
  N   -2.27539396072645     -0.48613672914250      1.99483104201600
  N   -0.13749460911588     -0.30004844567013      2.83209487780845
  N   0.15321240571006      2.08570591538399      0.63907831180122
  N   -2.68972088659337     -0.30719252066832     -0.14880253256180
  C   0.71857241000760      1.51708190011841     -1.64376917069368
  C   -1.68887634129902     -0.27681452745303      0.75107717145585
  C   0.38315798004305      2.53558904348845     -0.64700093988090
  C   -1.44320133783190     -0.50623834868267      3.12545206645142
  C   -3.66932792303271     -0.64686188925311      1.86236179888861
  C   3.49965127246910      0.35786892739806      1.24068355539726
  C   -4.72795901492767     -0.86723789890862      2.75167712327377
  H   -4.59257825334447     -0.95452071212030      3.82675109690493
  C   1.03650111177865     -0.84022602662151     -1.89806237135593
  C   1.05127783385931      1.73729257643833     -3.00146398877922
  H   1.06764855554484      2.74079839085838     -3.42017044294812
  C   1.01632104206033     -2.09521849098460     -1.14575343043569
  C   -0.24446682151523      4.33393081830726      1.37380219266587
  C   0.76774231224915     -0.29391712535785      3.83348938629776
  H   1.80439349169337     -0.12340131563448      3.54291577730951
  C   0.30269255688517      3.90459312182364     -0.94084571279850
  H   0.48401379023792      4.25488767947565     -1.95613030653962
  C   0.69111973300846     -3.11620061670591      0.95108465295746
  H   0.44469565751819     -2.98431608618672      2.00710748419620
  C   -0.14705142815521      2.96698979668909      1.60585931231801
  H   -0.31678456768334      2.55485832868573      2.60311511225718
  C   -0.01507676236318      4.81570153323061      0.06691927731655
  C   0.96491424507519     -4.37769687790265      0.43623410883427
  C   -1.87875633360337     -0.71741386435829      4.43692892421971
  H   -2.92552268218292     -0.88926290049771      4.66508878309127
  C   0.41152945183861     -0.49256599127229      5.16131046222623
  C   -6.25092055040798     -0.86197274057414      0.83069798562233
  H   -7.27066620090044     -0.95097768258197      0.44835909291722
  C   1.37151360313168     -0.67182111585749     -3.26120885575483
  H   1.63571110871817     -1.51584071861740     -3.89580871265489
  C   -2.58911241837938     -0.14974283607142     -1.59469557863529
  C   1.27839085963501     -4.49446915108590     -0.93623088296130
  C   -6.01470628819701     -0.97210044388964      2.21190845714765
  H   -6.85453795813185     -1.14406917468557      2.88949331343882
  C   1.30293348819766     -3.34155623534607     -1.72153105332164
  H   1.54349790625998     -3.40766461932613     -2.78184015335226
  C   1.36706108285877      0.62457739558556     -3.79401643538226
  C   -3.91757842203607     -0.53316714416624      0.48182686912219
  C   -5.19912223040450     -0.63886658726027     -0.06118411985275
  H   -5.37051313129680     -0.55069157688194     -1.13505107799561
  H   -0.49365769383578      5.01790944427794      2.18512802008592
  H   0.93699266886181     -5.25735973139225      1.07930345644460
  C   -0.93547229956982     -0.70878198967281      5.46320370673617
  H   -1.25916177171317     -0.87193010277335      6.49371019950664
  H   1.17969178613082     -0.47800362627450      5.93620615398620
  N   2.33092949424960      0.22336988435924      1.10390319414787
  S   5.09897086007388      0.54179804627543      1.42799212218308
  H   -3.27510649881900      0.64455711667359     -1.92213795800067
  H   -1.56761786497821      0.12023540591925     -1.86445523169452
  O   2.00095061200037     -0.14632229396772     -5.97408603849273
  C   1.72304328095052      0.77850059686156     -5.24304150273372
  O   1.70258878244469      2.05508232574506     -5.65085126295746
  H   1.94303706171283      2.07572975825823     -6.59803344022165
  C   -0.12586230487527      6.28017791627937     -0.19461595614055
  O   -0.43391980587675      7.09575774024326      0.64811200797062
  O   0.15090469519903      6.60833972958211     -1.46709951475671
  H   0.05249315452935      7.57632255084755     -1.55739174170449
  C   1.56985508099166     -5.84334041266940     -1.50036575693771
  O   1.55568947003503     -6.86648194374183     -0.84908033951356
  O   1.85243401203696     -5.81431684575308     -2.81350911184582
  H   2.02989642291199     -6.73064414898448     -3.10282265210751
  H   -2.86681918654103     -1.09142836588934     -2.09119561490393

69
[S3] in S5 excited state
  Ru  0.32505413868905     -0.01351497887754      0.79414801330483
  N   0.68048286343368     -2.01436510253174      0.19034436603905
  N   0.72869176484353      0.25198254858812     -1.15459648783022
  N   -2.26623127528172     -0.48776414513213      1.99974363967738
  N   -0.12911155610227     -0.29681863832429      2.83602346079530
  N   0.12229484794115      2.09000494525723      0.63422309977422
  N   -2.68218530430389     -0.31041267926072     -0.14696195630050
  C   0.72683795693045      1.51446413744262     -1.63691552883954
  C   -1.67458108471978     -0.27705786385613      0.75229468079044
  C   0.37776038844545      2.53543797570631     -0.64794071785865
  C   -1.43530717698918     -0.50564332604117      3.13071067380967
  C   -3.65681917841789     -0.65044257001073      1.86583825008905
  C   3.49940830942018      0.37229034740402      1.24830020543868
  C   -4.71658649642432     -0.87271148326172      2.75477771124353
  H   -4.58117977722893     -0.95964284794182      3.82980647340586
  C   1.04279677322689     -0.83634125657241     -1.89198531647064
  C   1.05153974040391      1.73550194303750     -2.99836036884209
  H   1.05151648707910      2.73754726693665     -3.42093431245704
  C   1.00797077323918     -2.09657075509373     -1.14851723271384
  C   -0.26361738588992      4.34162515402262      1.36587696196773
  C   0.77121720551273     -0.28812275218641      3.84126247209167
  H   1.80876229779187     -0.11551727001266      3.55413365145033
  C   0.31224907023215      3.90628499357194     -0.94165315599858
  H   0.51241545176685      4.25756728116443     -1.95287059250563
  C   0.65553460332038     -3.12545739234072      0.93859817191779
  H   0.39230840885221     -2.99640871945606      1.99084609429521
  C   -0.18005561652663      2.97086879126209      1.59736451515029
  H   -0.36837149176293      2.55811559017470      2.59102730568968
  C   -0.01334650662958      4.81877144220544      0.06338087243597
  C   0.93903449001412     -4.38779894074736      0.42311324578460
  C   -1.87337854039068     -0.71699244039291      4.44265713768992
  H   -2.92025977558571     -0.89094827503638      4.66883176118314
  C   0.41401368865199     -0.48641935500912      5.16921050315594
  C   -6.23952499084832     -0.87018913492942      0.83355844134755
  H   -7.25937051360305     -0.96119268487109      0.45185849403046
  C   1.37013381440477     -0.67103008182905     -3.25930063577088
  H   1.61694139923588     -1.51737752447205     -3.89782541392081
  C   -2.57755439950760     -0.15217286059791     -1.59162118512423
  C   1.26961290705232     -4.49650214525011     -0.94249444896826
  C   -6.00280496726884     -0.97974987747573      2.21556070610178
  H   -6.84250063223837     -1.15297750838804      2.89301034454487
  C   1.30525800334707     -3.34103274827864     -1.72490911698359
  H   1.56342449602708     -3.40380465458189     -2.78104224669050
  C   1.36786014477616      0.62473221441940     -3.79216146300708
  C   -3.90596188243213     -0.53729412318770      0.48321419237233
  C   -5.18885673117052     -0.64551591637433     -0.05844547600199
  H   -5.36080984370901     -0.55804261781241     -1.13229793190459
  H   -0.52231981736087      5.02683819804666      2.17300787057284
  H   0.89968428165424     -5.27035330725329      1.06151282923986
  C   -0.93314745358783     -0.70572844139657      5.47096358822587
  H   -1.25776184985910     -0.86883428213649      6.50119461272264
  H   1.18136774098111     -0.46944705983681      5.94507901936794
  N   2.33286465786286      0.22521250577148      1.12136945480644
  S   5.10037771720441      0.57256509826790      1.43323490128399
  H   -3.26628402228292      0.63836589971785     -1.92298319321953
  H   -1.55583126483841      0.12393581715185     -1.85522083504195
  O   1.98766771468888     -0.14532467526898     -5.97695055278370
  C   1.71479827955443      0.77870070094433     -5.24272264439263
  O   1.69342209436813      2.05568866490209     -5.65085851743279
  H   1.92782583534799      2.07509669439553     -6.59946750685902
  C   -0.11114816516400      6.28534506503945     -0.20020242455369
  O   -0.42702129281990      7.10238062343650      0.63774593622154
  O   0.18606229919700      6.61120591372449     -1.46815066719794
  H   0.09503003939936      7.57977665154303     -1.56059618739446
  C   1.56723068718054     -5.84596455181134     -1.50884081136941
  O   1.53723311682164     -6.87101323029432     -0.86245129382013
  O   1.87226631833400     -5.81069596091835     -2.81565824808212
  H   2.05117515933824     -6.72585488196603     -3.10836677400819
  H   -2.84709697362656     -1.09485740311791     -2.09122041367418

69
[S3] in S6 excited state
  Ru  0.29739818977926     -0.01527413077955      0.80765177901326
  N   0.70568929041723     -1.97857716475857      0.17952909867837
  N   0.71009089226677      0.25437352807148     -1.17356622197635
  N   -2.29135807777735     -0.48981533672254      1.99512813362352
  N   -0.14312611988519     -0.29848114025256      2.82128633045873
  N   0.15440961360120      2.07255515264608      0.61511099545852
  N   -2.71259960250414     -0.31390306826770     -0.14718787428184
  C   0.73103645872697      1.51527926014882     -1.65359256568559
  C   -1.71061627834519     -0.27956356070336      0.74813364170926
  C   0.38913803836496      2.53111932583991     -0.66393908584404
  C   -1.45153179299294     -0.50863015949750      3.12126883324101
  C   -3.68371863194422     -0.65514357960925      1.86822774059635
  C   3.53813057904904      0.37518853195175      1.21922602600152
  C   -4.73782032531412     -0.87781891575601      2.76185349371771
  H   -4.59743649914134     -0.96289301597480      3.83659574908118
  C   1.04667814753312     -0.82828952646360     -1.90650170309548
  C   1.07784608003354      1.74026401829795     -3.01209869053923
  H   1.09900792734336      2.74650370193081     -3.42328192997569
  C   1.01734249971184     -2.08091175379675     -1.16008100199157
  C   -0.25563410449763      4.30627109022535      1.37256343236842
  C   0.77791226930540     -0.28868254869852      3.81011636895170
  H   1.80752408375370     -0.11418346693866      3.49714460007823
  C   0.30762160881912      3.90210998796082     -0.94432101792007
  H   0.49552090472373      4.26124825320991     -1.95530472394098
  C   0.66947237794477     -3.08083345361017      0.94739841506480
  H   0.41924625314614     -2.93797149407889      2.00066416832810
  C   -0.15414459185007      2.93935974888083      1.59447523909186
  H   -0.32577795263602      2.51817355353172      2.58722524783813
  C   -0.01949892490705      4.80162639186478      0.07029376051751
  C   0.93393378742205     -4.34703618522311      0.44329865834212
  C   -1.86987611629970     -0.72088087999148      4.43435055934708
  H   -2.91279916047658     -0.89648881337510      4.67744792652302
  C   0.43376528216551     -0.48886698723134      5.13974375361743
  C   -6.26638225970588     -0.87904002835286      0.84331672822964
  H   -7.28744807369146     -0.97199638073498      0.46582228463336
  C   1.39669555837744     -0.66182718571184     -3.27137755747130
  H   1.66621851698398     -1.50943167926970     -3.89836918888595
  C   -2.61021119672086     -0.15534328852119     -1.59331213265394
  C   1.25735681030825     -4.47865064331650     -0.92635271472471
  C   -6.02469351121311     -0.98703875595861      2.22514502983268
  H   -6.86245177151635     -1.16082864151447      2.90471930916131
  C   1.29921240242831     -3.33385608511725     -1.72206275365794
  H   1.54800408152598     -3.40967128241578     -2.77983610018382
  C   1.39847036547158      0.63137396651630     -3.80111390990746
  C   -3.93661133759857     -0.54308707050004      0.48702625089839
  C   -5.22023233194601     -0.65334505403707     -0.05241013282928
  H   -5.39518511792057     -0.56654271618865     -1.12573246134644
  H   -0.51006978120399      4.98128399953892      2.18963924233144
  H   0.89438580779394     -5.22004408080128      1.09466945951674
  C   -0.91089788879184     -0.70882194727680      5.44969770144904
  H   -1.22449954736960     -0.87333167181854      6.48313755531255
  H   1.20608504839050     -0.47317283042105      5.91009073655130
  N   2.36971664499519      0.23404982612896      1.10644982521167
  S   5.14824648491025      0.56944091312102      1.38579807936446
  H   -3.30875485924549      0.62753581178788     -1.92072783048623
  H   -1.59175770294074      0.13096547032102     -1.85832482861217
  O   2.04817845781420     -0.13716543933604     -5.97892200332369
  C   1.76834140271763      0.78759313230007     -5.25035971543322
  O   1.75460445550815      2.06409139190561     -5.65394714981397
  H   2.00265098711215      2.08849077403529     -6.59932178712083
  C   -0.13256972674675      6.26796560582893     -0.17737963947370
  O   -0.44624944791537      7.07410579164419      0.67241017559582
  O   0.15017058624056      6.60864514688665     -1.44515393898428
  H   0.05040412246409      7.57722982128463     -1.52710240246827
  C   1.53971967724954     -5.83602987483379     -1.47522199582664
  O   1.50030465881310     -6.85280391806635     -0.81536731956668
  O   1.84383346111242     -5.82055522310491     -2.78327016442752
  H   2.01278413392754     -6.74123955054183     -3.06395990755976
  H   -2.87209521515432     -1.10237566629066     -2.08785587972766

69
[S3] in S7 excited state
  Ru  0.27942590824404     -0.00869506575573      0.78954176593551
  N   0.69781406553405     -1.96049840403942      0.14756812539217
  N   0.66396671535100      0.25547961388390     -1.18367725722253
  N   -2.29710548184063     -0.49080606068290      2.00204015278343
  N   -0.14579114203939     -0.28712339934310      2.82070625949536
  N   0.15754691875323      2.07497314749138      0.58356525784320
  N   -2.73053021381286     -0.32854228226835     -0.13966732704447
  C   0.72829070634704      1.52921259395134     -1.67392205608930
  C   -1.72576984509301     -0.27939577350592      0.75086662067866
  C   0.39757034464802      2.54780230481865     -0.68564990687919
  C   -1.45116727178797     -0.49981141379797      3.12649103199857
  C   -3.68738199468903     -0.67275912527140      1.88176656471739
  C   3.52911425595469      0.37443445208967      1.23567051336739
  C   -4.73621355615494     -0.90556840436505      2.77974235748240
  H   -4.59151048083160     -0.98425056989582      3.85410333289533
  C   1.03698682619325     -0.82680813112971     -1.93042685812662
  C   1.09116626849300      1.74566233283333     -2.99953596891188
  H   1.13594141183518      2.75484128371425     -3.40565238594422
  C   1.01002449968811     -2.07967978369054     -1.18652970981435
  C   -0.25520069127691      4.30588816922695      1.35445985184258
  C   0.77695060507046     -0.26644685556208      3.80626974153964
  H   1.80539159264763     -0.08925787837939      3.49045351018550
  C   0.32286919206710      3.92036800258092     -0.95862734906877
  H   0.51930812965817      4.28319717942959     -1.96687892448221
  C   0.64933745857777     -3.06588801272059      0.92304769814484
  H   0.39606943955659     -2.91658188473893      1.97428687221810
  C   -0.15854810862286      2.94151234544943      1.57084964274502
  H   -0.33887083216506      2.51410317504864      2.55888666030371
  C   -0.00422878459293      4.81210845434069      0.06008035741224
  C   0.90170721069938     -4.33206603049871      0.42218182840842
  C   -1.86601288726110     -0.70546475973904      4.44173365297381
  H   -2.90787643505302     -0.88297510827457      4.68768695819549
  C   0.43752433859497     -0.45881911679477      5.13921644400877
  C   -6.27250087421122     -0.93574409333116      0.86736283076989
  H   -7.29407732359695     -1.04488596630105      0.49462007388428
  C   1.40433441083586     -0.65640573894972     -3.25991747504149
  H   1.69522741762548     -1.50245872697883     -3.88213250261766
  C   -2.62493374738890     -0.17507346584565     -1.58614748848301
  C   1.23184226916706     -4.47434066344010     -0.94345096089427
  C   -6.02361994224784     -1.03445865529019      2.24899798292069
  H   -6.85658432580612     -1.21699424267834      2.93271815108751
  C   1.28305522698492     -3.33584055229999     -1.74426693931929
  H   1.53308799384345     -3.41480724340637     -2.80166163689101
  C   1.41909951825516      0.64083144584354     -3.81139760360770
  C   -3.94818737260346     -0.56966576011533      0.50073474055105
  C   -5.23265519289212     -0.69942447934375     -0.03266214640742
  H   -5.41275985247356     -0.61994560691130     -1.10561212113097
  H   -0.51742734116628      4.97581034455623      2.17355938922088
  H   0.84729086976944     -5.20270431668124      1.07606573538531
  C   -0.90460730510401     -0.68279600298340      5.45501941063803
  H   -1.21507513756390     -0.84180732784088      6.49048722251689
  H   1.21180199682238     -0.43381243026683      5.90724836767384
  N   2.36491448926044      0.24423911240101      1.07486423067040
  S   5.13303338895491      0.55263596770971      1.47171525500787
  H   -3.33605066723346      0.59266521383936     -1.92130655410391
  H   -1.60769900976402      0.12684911421254     -1.84040435787507
  O   2.10478334789114     -0.12464829719579     -5.96965029308784
  C   1.80538239965771      0.79633423658185     -5.23602008834992
  O   1.78984325611088      2.07757487447451     -5.64659745846417
  H   2.05695936766202      2.09525424959119     -6.58606201302473
  C   -0.09700671851195      6.28286646578916     -0.17695892199289
  O   -0.40524016538068      7.08728359596365      0.67516710790850
  O   0.20128788161901      6.62488184552868     -1.43998418876837
  H   0.11543963408948      7.59489426347061     -1.52081028749797
  C   1.51475588458116     -5.83595407520320     -1.48560901233951
  O   1.46350997236046     -6.85062591260021     -0.82519455962970
  O   1.83671769269418     -5.81986177270706     -2.78836945619580
  H   2.00541245476613     -6.74002864541301     -3.07103307484548
  H   -2.86685151240979     -1.12917241010097     -2.07701494724931

69
[S3] in S8 excited state
  Ru  0.28664527491432     -0.01641120556951      0.74928474261118
  N   0.64191204239427     -1.99363679623584      0.15023755377560
  N   0.68499166798500      0.24620679899068     -1.19139582841610
  N   -2.26406021815973     -0.49491880117165      2.01714830590131
  N   -0.11232050042355     -0.29723648332653      2.80739933416436
  N   0.07407280258743      2.06191904334194      0.58260647531144
  N   -2.71401205048672     -0.31919424336378     -0.12547886899629
  C   0.74145733462231      1.51742990739434     -1.67308941997710
  C   -1.69460545691034     -0.28542687356731      0.75922598260533
  C   0.35273032534474      2.54045171586015     -0.67865694986085
  C   -1.40939250143321     -0.51095207147219      3.13238083502729
  C   -3.65371311609438     -0.65538283806183      1.90516051049765
  C   3.52862937188487      0.43399188191724      1.09568759906929
  C   -4.69884688137958     -0.87592927115996      2.81255122054916
  H   -4.54379832237874     -0.96299409937740      3.88495114057096
  C   1.07031534867156     -0.83265370484846     -1.92526771487848
  C   1.14986137464240      1.74435020975786     -2.98321925557283
  H   1.19416145769404      2.75583189776746     -3.38463142075358
  C   1.00084775923456     -2.10586543491023     -1.17492489444917
  C   -0.38391562908341      4.29864809696146      1.33027616174380
  C   0.81270605277938     -0.28566871155300      3.78809456950524
  H   1.84184498728019     -0.10915374952004      3.47351280880495
  C   0.26980114321972      3.90352057334437     -0.96156204164439
  H   0.49255277572369      4.26498173137386     -1.96437248709756
  C   0.55903503978303     -3.10924273864786      0.90712651165881
  H   0.27142569487996     -2.96751510129854      1.95040993241848
  C   -0.28387312165298      2.93171980323541      1.55308424056316
  H   -0.49336101524259      2.50334501124102      2.53484420264472
  C   -0.10483197703857      4.80836935673150      0.05109243638935
  C   0.82193026652079     -4.37523685446168      0.40153526447554
  C   -1.81681846813846     -0.72503553236885      4.45322970970426
  H   -2.85734102737602     -0.90372217091912      4.70467079993452
  C   0.48744621221492     -0.48593860065706      5.12460407158532
  C   -6.25226394361774     -0.86951809560587      0.91431344232542
  H   -7.27906157716296     -0.95790385280365      0.55142210673965
  C   1.48677455487438     -0.66076091105828     -3.23931617556880
  H   1.79687812359750     -1.50613943534447     -3.85347971435410
  C   -2.62728468410335     -0.15038148566917     -1.57101207452672
  C   1.18862731796201     -4.51206643824451     -0.94784480942044
  C   -5.99210967374958     -0.98019381742034      2.29427353871611
  H   -6.82163739129301     -1.15183608969561      2.98439564307060
  C   1.27683099938919     -3.35164475680398     -1.73817683108086
  H   1.55700166170683     -3.42290458278753     -2.78829020548546
  C   1.52088940671723      0.64375468229486     -3.79233219540815
  C   -3.92583561350458     -0.54233301075377      0.52470710423287
  C   -5.21840733502848     -0.64701565880135      0.00448942298420
  H   -5.40829037331625     -0.55762155999873     -1.06607457036988
  H   -0.67665355932879      4.96740020736742      2.14085820425516
  H   0.74264184171632     -5.25171138603030      1.04597267880091
  C   -0.85103079406079     -0.71046289677770      5.45801455695480
  H   -1.14976731529178     -0.87546063251041      6.49573988329649
  H   1.27260652471080     -0.46663165122993      5.88234756357300
  N   2.36628646935495      0.25601677727263      1.02723214793992
  S   5.14157923154452      0.67923055028774      1.19563891597657
  H   -3.24163804410400      0.70879652109005     -1.87789566121393
  H   -1.58705810931172      0.02248424280140     -1.85191679899841
  O   2.29687907769374     -0.10930223720734     -5.92218072742305
  C   1.96168147276823      0.80670174477545     -5.18946332824113
  O   1.96142833262345      2.09569900001920     -5.59805032129768
  H   2.26607046542693      2.10735143954633     -6.52503463886065
  C   -0.21850893488057      6.26997234490526     -0.18614354595581
  O   -0.56019214876811      7.07632016217643      0.65648049628994
  O   0.09807963739623      6.62014887787735     -1.44694096378544
  H   -0.00400310488177      7.58861486160976     -1.52199641741988
  C   1.46131291761374     -5.87032779071545     -1.48852456529083
  O   1.37332276037289     -6.89315692005472     -0.83950296485906
  O   1.81865922848199     -5.85401615895475     -2.78517988416924
  H   1.97687192237501     -6.77719487269989     -3.06315409411954
  H   -3.00105599050128     -1.05615791628251     -2.07059074517204

69
[S3] in S9 excited state
  Ru  0.33644026638409     -0.01224284057360      0.76391590684337
  N   0.70727303304639     -2.00461608813406      0.17882007695644
  N   0.70176711283136      0.23004517166925     -1.18792094219269
  N   -2.26563347831968     -0.49719346813500      1.99076252643312
  N   -0.12719569084728     -0.28949920029330      2.81775205472499
  N   0.14003120498821      2.07481967962018      0.59347741126342
  N   -2.69246787156305     -0.31258048373348     -0.15041869725549
  C   0.72061775694162      1.50598765599202     -1.66822285282831
  C   -1.68647998189365     -0.28412833543136      0.74447306593035
  C   0.36837291053109      2.54722662692085     -0.67054656336995
  C   -1.42808634933158     -0.51080768292344      3.11751623069821
  C   -3.66035474266960     -0.65835970834338      1.86542154407236
  C   3.48194728083949      0.43023054144467      1.19877759935592
  C   -4.71393539006311     -0.88231169272196      2.75997034068944
  H   -4.57224327447338     -0.97399715475182      3.83384112606943
  C   1.05017868768232     -0.84638278665054     -1.92252731337551
  C   1.07748752934153      1.71905102838393     -3.00094137128626
  H   1.09894162480954      2.72742742557752     -3.41238638716552
  C   1.01542659965509     -2.11791480403935     -1.15233364341074
  C   -0.25621765942231      4.32334394193216      1.35854721935771
  C   0.77945368319252     -0.27165570031983      3.81726781114948
  H   1.81405337846753     -0.08869056820573      3.52683835533589
  C   0.28712666083722      3.90931484898480     -0.96486498889848
  H   0.46678378664221      4.26604769594653     -1.97635508891324
  C   0.67157598774775     -3.10818074833385      0.94235438073066
  H   0.42418978463192     -2.96520774924070      1.99599665545157
  C   -0.15996723464987      2.94647270557928      1.58306108906467
  H   -0.32915057236221      2.52169696801250      2.57329581299535
  C   -0.03838868379041      4.83626632737478      0.08197203826582
  C   0.93105447094597     -4.37888697772081      0.43305834555265
  C   -1.85740740523082     -0.72886610453336      4.43075709287832
  H   -2.90124520913515     -0.91503691960512      4.66113701914429
  C   0.43052759062269     -0.47403947223760      5.14681512039933
  C   -6.24837012173319     -0.86891987889395      0.84849181461231
  H   -7.27040934946631     -0.95576866192207      0.47176372566242
  C   1.41163609468920     -0.68935947497875     -3.25911748125482
  H   1.69352456812454     -1.53514596976367     -3.88419614648685
  C   -2.60278264671705     -0.14088180404638     -1.59532671642167
  C   1.24226617329189     -4.51318182541647     -0.92366975977936
  C   -6.00404546511863     -0.98488874078439      2.22760886417301
  H   -6.83979289702559     -1.15947198084571      2.90958522332760
  C   1.28551496701585     -3.36200621287060     -1.72251467859606
  H   1.52661327550140     -3.43659771826902     -2.78205036601778
  C   1.41721448246147      0.62206367552422     -3.80978680046264
  C   -3.91673998784320     -0.53985033620081      0.48689359763019
  C   -5.20156321603752     -0.64231999598917     -0.04870545155693
  H   -5.37937759046151     -0.54882512676223     -1.12108889371460
  H   -0.50414283071281      4.99194958156234      2.18501105089690
  H   0.88968912514898     -5.25245694229436      1.08495994280910
  C   -0.91211508578163     -0.70852992495917      5.45433643437303
  H   -1.22993318978192     -0.87651848011901      6.48588695963093
  H   1.20173875208104     -0.44879847484377      5.91850375694759
  N   2.31911091627054      0.24917004096633      1.07131926121891
  S   5.07374047065416      0.68201295040536      1.36534885980404
  H   -3.24528668385855      0.69635445510214     -1.90468845501655
  H   -1.57036106704892      0.07017714563851     -1.87624104522839
  O   2.10413283900908     -0.13287339781316     -5.96804161953632
  C   1.79898104149672      0.78760747194345     -5.23143559771678
  O   1.77650879105105      2.07225982735098     -5.64151137080003
  H   2.03971372341452      2.08686352295838     -6.58151773395657
  C   -0.15299214432937      6.28797433933468     -0.13712792575703
  O   -0.44754640424163      7.10939997146238      0.71751180862497
  O   0.10376741124745      6.64379485401855     -1.41856984373805
  H   0.00234963305668      7.61249287202413     -1.47461557235394
  C   1.51377897337975     -5.87937648270384     -1.47425917802451
  O   1.46820527615867     -6.89214549851708     -0.81273060152297
  O   1.81155680542298     -5.85881796180543     -2.78012522068279
  H   1.97428335184725     -6.77803038401456     -3.07138149756336
  H   -2.94224379755179     -1.05828756598796     -2.09853031818967

69
[S3] in S10 excited state
  Ru  0.32088795612457     -0.01224858232562      0.76371462328132
  N   0.63541219888233     -2.00417670697329      0.12950519894716
  N   0.72681091608782      0.25313563811586     -1.17864157237914
  N   -2.25503671280913     -0.49137559011323      2.01932318383010
  N   -0.10265495031398     -0.29555623572348      2.81467874147976
  N   0.07026235978792      2.07736544965588      0.56925441146081
  N   -2.70396044905825     -0.31893471704394     -0.12097685685170
  C   0.75411881220663      1.51369161878467     -1.65685534332554
  C   -1.68783413361805     -0.28366499454665      0.76436701906284
  C   0.36183146009489      2.54342669010738     -0.67897527228685
  C   -1.40259480097172     -0.50677964153872      3.13459843951390
  C   -3.64746912750609     -0.65401777652015      1.90758839321516
  C   3.49122661404277      0.39754410601585      1.19120169776405
  C   -4.69248948446109     -0.87494678262001      2.81421472275480
  H   -4.53893944246735     -0.96091458602082      3.88692865659251
  C   1.07974470497577     -0.82576136486759     -1.90887170421194
  C   1.14003053086156      1.74308749173138     -2.99119816601826
  H   1.16733067068755      2.75147301666293     -3.39909736904673
  C   1.00718579790989     -2.10380805295341     -1.17913318794929
  C   -0.38608523338836      4.31459936604282      1.30844828701491
  C   0.81970861581304     -0.28429328180848      3.79951142428212
  H   1.85008935143286     -0.10995302182030      3.48943700342621
  C   0.29003618822082      3.90978854516716     -0.98079721889417
  H   0.52025597322990      4.26636001753075     -1.98228052192126
  C   0.53917624010755     -3.11819880907601      0.88716411882874
  H   0.23288835765129     -2.98070468572086      1.92505932426635
  C   -0.29879011112076      2.94135382687735      1.53932673856402
  H   -0.52445575430004      2.51362039317891      2.51717516090754
  C   -0.09300635313112      4.81981154637814      0.03856438250528
  C   0.81911840569212     -4.38463177857608      0.37316749481482
  C   -1.81341819783685     -0.71782030334016      4.45436539031122
  H   -2.85515687837994     -0.89372217712537      4.70224784412017
  C   0.48915312595798     -0.48227686195978      5.13421307275969
  C   -6.24524553132698     -0.87246028354753      0.91628931870604
  H   -7.27139761227525     -0.96241328177910      0.55181374074960
  C   1.47398730320352     -0.65476009266574     -3.24814026754298
  H   1.76459810083371     -1.50028402345871     -3.87007891028002
  C   -2.62096719024862     -0.15361901149725     -1.56691559604230
  C   1.20219165245240     -4.51673648297589     -0.96454335823420
  C   -5.98628883868592     -0.98143143452000      2.29506795752944
  H   -6.81556714911170     -1.15350511902138      2.98546372589425
  C   1.29703410140031     -3.34503984485357     -1.76110670080017
  H   1.58588161958408     -3.40954408461745     -2.80780375749706
  C   1.49614023621228      0.64097522691720     -3.77972546975544
  C   -3.91825229378774     -0.54284286346448      0.52878217598581
  C   -5.20988232953383     -0.64945856543662      0.00716292222040
  H   -5.39887648615650     -0.56149092851428     -1.06371314075565
  H   -0.68377878916420      4.98672399953839      2.11474858988836
  H   0.73531609169757     -5.26458248574379      1.01277591652770
  C   -0.85132446118301     -0.70376615230946      5.46279201325192
  H   -1.15443328803042     -0.86666666468614      6.49956316814075
  H   1.27162793150574     -0.46344420948878      5.89466686220759
  N   2.32342649912491      0.23705998832162      1.07365347951721
  S   5.08742603344934      0.61250842551255      1.36969992289142
  H   -3.24442267054164      0.69842751868828     -1.87526841933929
  H   -1.58450279308178      0.02951038055093     -1.85417877624240
  O   2.22992520559319     -0.11731365722744     -5.93110425082373
  C   1.91729671145824      0.80409893232609     -5.21159281938092
  O   1.90906354233226      2.08239109544784     -5.60889625777645
  H   2.19207790602016      2.11506535415649     -6.54429160388546
  C   -0.19931749760119      6.28170615766267     -0.19268979600418
  O   -0.54229525146628      7.09191466307528      0.64781897363920
  O   0.12648995521781      6.63186762418289     -1.45284551018308
  H   0.02897875161506      7.60076462541016     -1.52592972399882
  C   1.48592166242288     -5.87206275230657     -1.49616583644339
  O   1.39977691658134     -6.90048386629395     -0.85090351829318
  O   1.85435878297813     -5.85432727686617     -2.79297442819178
  H   2.01922218534399     -6.77747756413258     -3.06566863438963
  H   -2.98646565723627     -1.06437510195859     -2.06369010810827

114
Ti38O76 ground state
  O   -6.91846404623172     -2.42554443114448      2.62983085386856
  O   -6.50303309827953     -3.04880360476163     -0.15760526984740
  O   -3.97313077356482     -6.27183903597246      2.37429705924031
  O   -4.61493581159028     -5.33956403945823     -0.40871732873950
  O   -5.90673431513059      0.92191024385613      3.63460900952838
  O   -5.53231569998715     -1.70692926421093      5.17222588862162
  O   -4.93336364510942     -0.45645811240594      1.23676486124633
  O   -2.00165660297525     -4.15355386523615      3.67245255882145
  O   -1.71724522360567     -1.98886820427047      1.18659451509574
  O   -4.93148560683475     -4.53266765862078      4.45915654153963
  O   -4.11068913077830     -2.57410922174196      0.01937827712982
  O   -2.49409415043666     -4.57968837845287      1.23935327169659
  O   -4.53769145086589     -2.97405313381167      2.59714859993114
  O   -1.36311545436080     -3.25188101863781     -1.95211216528950
  O   0.17877538482108     -5.55644689967000     -0.89350891273091
  O   1.34231131871546     -4.75013148835114     -3.41777187838550
  O   -2.07768060434355     -7.21026301768468     -0.03053375144252
  O   -1.47591293733910     -3.92483442991745     -4.61208549389010
  O   0.41202569655522     -7.57483648430223     -2.30595916472529
  O   -4.13173731179874     -3.66216493735808     -2.70047005515163
  O   -2.11505631014849     -5.88539106169017     -2.56865185090406
  O   -3.91804442229437      3.52877025277309      5.26447366335308
  O   -4.54556843985012      1.15380134097812      6.37497281177554
  O   -3.96275659706336      2.70371785730792      2.54559994779858
  O   0.40550573078778     -0.93606987623459      5.43249157150702
  O   -0.29874863964856      0.25625760087460      3.33526386235616
  O   -2.60022259910977      0.67751607581635      1.46359232034484
  O   0.12094175718268     -2.51384163798956      3.16487910902658
  O   -3.66776099247313      0.04981041116657      3.91071638127103
  O   0.67790542054274     -1.35001230477584     -1.40611569809950
  O   2.78003390300283     -3.74827389460702      0.98502114911630
  O   3.18835102145124     -2.80635066759840     -1.89883539632948
  O   0.32643059994413     -5.09103678848149      2.05449006150569
  O   0.82478488522769     -2.01549132815431     -4.08333945251837
  O   2.68415503087910     -5.52907764139507     -0.83204273565541
  O   -2.21360531670960     -0.79443466721491     -0.99170877325526
  O   0.16660175029143     -3.26619835361611      0.42354421229890
  O   4.00160185415360     -4.34677715712055     -4.65343471931511
  O   1.34942269981561     -4.39518862390787     -5.86052949581317
  O   2.75776087445777     -6.73413884680272     -3.64381020410284
  O   -1.16097667823091      6.30098522420579      6.09231211312091
  O   -2.06480587288817      3.45282624568676      7.28215158275242
  O   -2.32214516602559      5.23280662854090      3.55867102548774
  O   0.49280159509032      1.78607673602603      6.02105256722164
  O   1.91434438963038      3.31082374123098      3.85147132348321
  O   -1.90236599724339      0.58468399260350      6.60207641496832
  O   -0.33738092224352      2.91257018794404      2.01350009165302
  O   2.23898147021844      0.53147744817990      3.97901485911686
  O   -1.97724173554742      2.10313270037306      4.64739123580972
  O   2.44260824700218      1.76776761800408      0.14298164742757
  O   5.17224915498032     -0.89332251401416      1.82776543721662
  O   5.76497580748216     -0.79343439620556     -1.14096734208202
  O   2.75056677367600     -1.92728134379195      3.22339331380093
  O   2.44511090532783      0.16229995742848     -2.16688057097789
  O   5.07643698361283     -3.03777571909841      0.45973900660379
  O   0.07996366351174      0.45482630031997      0.48475764665876
  O   2.63282799077346     -0.95469317286337      0.63352740087456
  O   6.17085002557736     -2.28196175651855     -3.59709822281102
  O   3.54610100767103     -1.66223906011247     -4.03771685794363
  O   5.09639365470738     -4.37884293964552     -2.02631958934224
  O   0.92497339508936      4.28911859606040      7.27622243883606
  O   0.46819456766046      5.63370403759006      3.00482489690345
  O   3.09036613148201      2.56687494528634      5.90759434778452
  O   -0.36366118642764      4.21680726876197      5.13055992688456
  O   5.47150721431587      3.84284043576167      0.89251829013369
  O   7.08752315392984      1.50742824877994      2.51693936558673
  O   6.94160528972837      1.60704265912153     -0.22789583457454
  O   4.95303499484040      0.82436958831173      4.35366078317291
  O   4.44206220780405      2.87174427366390     -1.09970206315094
  O   7.82222008026643     -0.69289824755342      1.05978068861062
  O   2.44800435961231      4.24437795905291      1.22696401782007
  O   4.09688774117060      1.98932910252069      2.30030553567258
  O   7.99817873685011      0.25085528790411     -2.58098368081006
  O   7.58417298897141     -2.37862465123115     -0.99638849676511
  O   7.53664644348032      3.31262810733818     -1.95292138861653
  O   9.41504423342106      1.52561206281723     -0.17240709049101
  Ti  -4.97574859252218     -3.71877127570647     -1.05120016438965
  Ti  -5.81496455739615     -3.01435816216313      4.01340189714491
  Ti  -3.02408721008495     -0.98609066851593      0.53751996407216
  Ti  -5.76728133417236     -2.18078025786051      1.24546995243031
  Ti  -3.61432500615657     -4.62045385101649      3.13733949029799
  Ti  -3.30379832332522     -6.03996216460115      0.71117120865377
  Ti  0.31270209782240     -3.62097526924681     -4.58428480172882
  Ti  -2.41942250617606     -4.16755940350285     -3.05757565048995
  Ti  -1.02379267392338     -6.76828247798499     -1.43202060477718
  Ti  -5.09453787274916      0.09313844088307      5.02300163068686
  Ti  -0.82445834415329      1.14259761770985      1.80409778020119
  Ti  -4.43419973308593      0.93120557737443      2.50666317520508
  Ti  -0.86905333206289     -3.62094920936013      2.21766742926342
  Ti  2.17388821950116     -1.44155661237678     -2.86782021718309
  Ti  -0.77762779180720     -2.04533800223145     -0.73675752378067
  Ti  1.21586260041968     -4.69562741601377      0.56493028884594
  Ti  1.68158998004580     -6.27101385935608     -2.25265204126196
  Ti  2.57960786876025     -5.33964876087098     -4.84050486618592
  Ti  -2.97108963413316      2.14788924256147      6.32274169207306
  Ti  1.06533134004639      4.04949664148148      2.42317918407685
  Ti  -2.97135149954209      3.48771124541499      3.83426420077600
  Ti  -0.68246253643159      0.64342058538703      5.33673872588454
  Ti  1.06933600755945     -1.08187781390648      3.81705542733767
  Ti  1.76544203563823      0.23041707924508     -0.40234505709902
  Ti  3.53580632390897     -2.08263179071858      1.68078568313620
  Ti  3.95667883708498     -4.05723235700185     -0.75681025259702
  Ti  4.56055353415041     -3.05659953461649     -3.41612089036717
  Ti  -0.79837323192027      4.71165580847076      6.91108654732467
  Ti  -0.85136773264328      5.81211217575676      4.31099735649394
  Ti  1.45667771521944      3.26633406749371      5.81432363168149
  Ti  3.32341064905496      1.79866191898806      4.19529028951207
  Ti  6.05878685051766      3.30775633157866     -0.67224129320716
  Ti  3.66494120309197      3.02577918577860      0.71311124409072
  Ti  5.45995888284497      0.74747011906466      2.68609055390804
  Ti  6.36132109241434     -1.71727652405508      0.26594035014939
  Ti  7.06416436668804     -1.30718405837139     -2.32780872852748
  Ti  8.16234879879158      0.99335154139683      1.12001342035226
  Ti  8.31561998218003      1.75717444115569     -1.59407590613972

187
[S1]-TiO2 ground state
  O   -7.14040873792104     -2.40202201542690      2.81765031865646
  O   -6.74994695735970     -3.02829491765329      0.02420929274655
  O   -4.45002848139799     -6.41858328744659      2.30423175085325
  O   -4.94648391896481     -5.28372863309964     -0.45469995780161
  O   -5.91741312452285      0.74622520042569      3.96911769831236
  O   -5.64839071952893     -1.90902126715018      5.37474145962731
  O   -5.01061737192941     -0.55813526152068      1.54375826742437
  O   -2.35169506309352     -4.55530164237247      3.74475510746604
  O   -2.02874033907555     -2.21307295189926      1.43804488313498
  O   -5.29934141893933     -4.72657002990737      4.51317488800073
  O   -4.34089154561587     -2.52288710301096      0.07300699504738
  O   -2.85428467735946     -4.75045378991038      1.29180472899464
  O   -4.81338558563446     -3.14124261312929      2.69768374478652
  O   -1.63971902163371     -3.15018780293019     -1.66445898641408
  O   -0.17120146737447     -5.64382837988319     -0.92759666395555
  O   1.10399312747801     -4.86421326551706     -3.41151332365263
  O   -2.51721724160644     -7.28067685349578     -0.12160525439491
  O   -1.62927151870395     -3.71082100491893     -4.43222468302931
  O   -0.06676581767940     -7.67946333539226     -2.35528804202980
  O   -4.34923208468431     -3.49333230118216     -2.61314727206036
  O   -2.45701189114709     -5.75773058734534     -2.56161529553000
  O   -3.89560938789770      3.42262388279563      5.60602133873293
  O   -4.58445554601073      1.01153468108837      6.65089246812537
  O   -4.04610416613131      2.54318801172168      2.83895686531474
  O   0.13191485344593     -1.30632780617933      5.53528114822143
  O   -0.40386944467026     -0.00727374404804      3.47574081211579
  O   -2.64135199892692      0.44009578925688      1.76494238584893
  O   -0.21300108512196     -2.91301748943942      3.35268148379486
  O   -3.68113831096563     -0.14271768320436      4.23839192900588
  O   0.69257004099854     -1.70291217759752     -1.38289853168407
  O   2.48930424002089     -4.20978801294674      0.99238621407483
  O   3.09585135652562     -3.24759972745061     -1.84284560917357
  O   -0.02339386032837     -5.44957221934597      2.06425413475607
  O   0.86602051073353     -2.09622621174843     -4.04518641330055
  O   2.33729468858316     -5.95093713829263     -0.85668467760533
  O   -2.24439267148960     -0.74083610738425     -0.77754774111431
  O   -0.07950774373133     -3.47470556193179      0.60829659495626
  O   3.80025776883812     -4.71915155919914     -4.61129782696969
  O   1.11853082981598     -4.49064224528448     -5.85780603037512
  O   2.27926652964970     -6.99687042203425     -3.74415808518740
  O   -0.79121445097695      5.88314538340298      6.39161550983329
  O   -1.93461823788799      3.15821715925181      7.56839324461691
  O   -2.04507116802637      4.89634823788741      3.84633561643368
  O   0.47861834695791      1.31829545454304      6.25614218854933
  O   2.24597978819769      2.80285729316369      4.28564625980698
  O   -2.00185456704894      0.34545192203374      6.76601638965305
  O   0.22193412978200      2.38776523128297      2.28366850566791
  O   2.19403785784786     -0.02397432183796      4.27966349392789
  O   -2.02504819515641      1.95135505679520      4.88179525868896
  O   2.59792829639127      1.27709561961960      0.49230736573343
  O   5.04741082458572     -1.56400595551033      1.99873026275858
  O   5.73416253690180     -1.42505268112253     -0.94153991942675
  O   2.37917567323520     -2.34620773128156      3.18423756848987
  O   2.60248186568040     -0.19489528213844     -2.02835170589086
  O   4.86077309401702     -3.67907767448118      0.55502240816898
  O   0.06466748862271     -0.33089298129705      0.77842781012953
  O   2.59037111232402     -1.40077241231853      0.58101422921996
  O   6.15700781632323     -2.89593045888159     -3.43203863461830
  O   3.61825113174396     -2.04108750137408     -3.91159245013633
  O   4.87012009212229     -4.95279565047008     -1.96247948395702
  O   1.14788041699448      3.72321120419906      7.62279233829768
  O   0.80180056796334      5.16262134051667      3.33787473716374
  O   3.16663545847381      1.75566589639457      6.32473947952938
  O   -0.09415240817055      3.76447196050473      5.44231632303173
  O   5.82098174998354      3.06720267315978      1.34339340736882
  O   7.18139152355694      0.55491451319937      2.90540093475147
  O   7.12774098574898      0.76810302682779      0.15983329172143
  O   4.94750986679547     -0.03779604112680      4.67766790639361
  O   4.72547845980449      2.25246960171609     -0.68820090702315
  O   7.74964940038805     -1.64732924727490      1.37170800901095
  O   2.86904592683335      3.72260334306564      1.62830879069054
  O   4.24592556700996      1.31837531541654      2.67999525147891
  O   8.11754660008855     -0.49821300440222     -2.23774922667279
  O   7.43933911829567     -3.13075891101334     -0.80043645735187
  O   7.90003513855664      2.52804742146551     -1.43248726612690
  O   9.57834991415808      0.45997714739774      0.28344420038854
  Ti  -5.25295451120288     -3.62669581152897     -1.00446158099431
  Ti  -6.06020024639961     -3.12531025833455      4.16945331436000
  Ti  -3.20372777368343     -1.12909866200012      0.82456327343092
  Ti  -6.00071959663923     -2.21798643659210      1.43464942515570
  Ti  -3.99400491132955     -4.85940331300022      3.17800052622359
  Ti  -3.72390165531534     -6.12474181736219      0.66548709613565
  Ti  0.17556387354420     -3.62517186443819     -4.55550779202738
  Ti  -2.61070292323202     -3.97774416932585     -2.89764378946486
  Ti  -1.44301378990344     -6.78441973859557     -1.48446778906110
  Ti  -5.11653750422561     -0.10200181422800      5.33578055107285
  Ti  -0.77448318072995      0.86566715754192      1.76982564692883
  Ti  -4.43305314115874      0.77369373054072      2.83964445766929
  Ti  -1.17903633390455     -3.94887854888520      2.35609936499585
  Ti  2.24341404842009     -1.75367368713787     -2.77180418952605
  Ti  -0.70408638452880     -2.10181011370276     -0.46872563192931
  Ti  0.88958183002708     -5.02283077796911      0.60602729930584
  Ti  1.28700843358713     -6.47025907335852     -2.30762466594146
  Ti  2.27392592000173     -5.53412531586666     -4.85191713850463
  Ti  -2.96899152791954      1.95990765595981      6.59223122427925
  Ti  1.45880671021400      3.55546875423400      2.81207402505920
  Ti  -3.01935220117470      3.33081561689735      4.13165871230733
  Ti  -0.79016117349845      0.35142077773752      5.47474753494901
  Ti  0.78936193796375     -1.42258082239314      3.90099498114270
  Ti  1.75529208414672      0.01317082411175     -0.36119330772401
  Ti  3.27701918060802     -2.53346882115502      1.70454130600435
  Ti  3.71990901767574     -4.57527866099839     -0.71396161499485
  Ti  4.48660778337632     -3.55175695597003     -3.32011523851844
  Ti  -0.53608433559104      4.27374775938690      7.20613603732699
  Ti  -0.52090436159164      5.35367347643694      4.60953817362882
  Ti  1.64183364764924      2.66671738296059      6.17612813681896
  Ti  3.40923328316032      1.09178403563700      4.57293467549684
  Ti  6.37613247963225      2.53893865665729     -0.23006713418571
  Ti  3.95377676055414      2.40770517796907      1.11279303658437
  Ti  5.48251709976152     -0.05451067112826      3.01487528092289
  Ti  6.20918723849573     -2.43102971260851      0.46029739998090
  Ti  7.03727686738983     -1.98858308456686     -2.09677490037937
  Ti  8.24198512338997     -0.00624726197813      1.51567718499835
  Ti  8.55396106282461      0.89148264227285     -1.15115981117047
  S   -4.20374898920369      3.78809144342306    -11.12081358482462
  C   -4.12610208283779      5.23709817887811    -10.36959769557588
  N   -4.07436568579708      6.28824067605395     -9.83008360656053
  C   0.16823278533845      8.65023737203159    -10.38878417510071
  H   0.65673622834917      9.10425876208715    -11.25307853756952
  C   -1.21985826854741      8.71262419808915    -10.27232130465552
  C   0.89944677773101      8.00466183990796     -9.39038965962095
  Ru  -3.96338821225149      8.17552373984788     -8.88502262556570
  H   -1.82586714971213      9.20703832506524    -11.03384453244817
  C   0.21673054094215      7.43729965055047     -8.31468199252784
  N   -1.88325608342417      8.17652153390281     -9.23514113969772
  C   -1.17804457161071      7.53110033659156     -8.25588115424133
  C   -1.99363739622399      6.93894131282374     -7.17313544414469
  H   0.76402188197390      6.92485135113342     -7.52280228228813
  N   -3.31520940716323      7.21111398671789     -7.27928232421824
  C   -1.52623034946151      6.13272074306573     -6.13473650752723
  C   -4.22221525202500      6.68178387743026     -6.42438468657484
  C   -2.43203740259886      5.58216032777143     -5.20805595730093
  C   -3.80060067857858      5.87015590373551     -5.36896552290922
  H   -0.45971960753108      5.92947536037213     -6.04779565735437
  C   -0.55443432445845      2.02491507446439     -1.02115186184414
  O   0.46455751906002      1.32292944586730     -1.28894032717102
  H   -4.53675284778344      5.42522808075695     -4.70024364166516
  O   -1.16620692351950      2.00034908763188      0.08617615617453
  C   -5.62150924885438      7.01660136834654     -6.76803923331385
  C   -6.72254503196258      6.62405384723183     -5.99904661309175
  C   -8.00926161899511      6.96312856882006     -6.41631729159269
  N   -5.78719150112496      7.73626827395374     -7.92063410770691
  C   -7.02955465636591      8.05350888544700     -8.31953866407832
  C   -8.16590968110637      7.68756210097036     -7.59913687038574
  H   -7.11231817356631      8.61788341088390     -9.25032900485845
  H   -9.15269812783086      7.97187944077048     -7.96953989789855
  H   -6.57251526793411      6.05698148826474     -5.07976471464252
  H   -2.67012537924410     -0.73412777579303     -1.65504730488985
  N   -4.35151187362565     11.02285640458459     -9.26356680559910
  N   -4.66242502081956      9.18857478340430    -10.61356314729380
  N   -3.62061085515322     10.82098352096211     -7.20560448682965
  C   -3.94778832701404     10.09351501909403     -8.29926588916397
  C   -4.75131737921221     10.53691576173347    -10.51638572246505
  C   -4.26115405381622     12.33443296014338     -8.76005825111902
  C   -4.51549134125557     13.61022641002966     -9.27615250152742
  H   -4.87403623958695     13.78030950359216    -10.28852377544080
  C   -5.01952004893077      8.59543919188162    -11.77104483585940
  H   -4.93062248563324      7.50882635683370    -11.79472953701048
  C   -5.20168145191315     11.32808789935954    -11.57967825355766
  H   -5.27390504632388     12.40732348548059    -11.49160414284412
  C   -5.47214345221391      9.31185893772882    -12.87236795044626
  C   -3.82134435070090     14.55020856223911     -7.12318147870460
  H   -3.65388981229715     15.43147701242986     -6.49897602925827
  C   -3.13447956763042     10.31227523332714     -5.93266997774849
  C   -4.28814750913688     14.70822498823807     -8.43781756299424
  H   -4.48016797334504     15.71192827967108     -8.82511482922961
  C   -3.79152079251892     12.18698765788124     -7.44019184872072
  C   -3.56353198230724     13.27891211549677     -6.60192950929008
  H   -3.19701150359578     13.14536710379825     -5.58279151934910
  C   -5.56347865313471     10.70241000520313    -12.77074129466217
  H   -5.91693753969242     11.30406709253365    -13.61135381065442
  H   -5.74629035941518      8.78341238927433    -13.78723205898063
  H   -3.77679872790641     10.67582756160535     -5.11678817431991
  H   -3.15588648558953      9.22094498161876     -5.94506103468034
  H   -2.10359403013505     10.65522725594833     -5.75535941588684
  H   -8.87661810685353      6.66222966968676     -5.82425241724148
  H   1.98840848040727      7.93897564697435     -9.44679952493063
  C   -1.05232351667918      2.94451176621345     -2.08943496105299
  C   -2.16994943649863      3.76779918911509     -1.87433936023671
  C   -0.39038324560597      2.99676413422145     -3.32732549526714
  C   -2.61726477691451      4.62393436601387     -2.87958927131508
  H   -2.68224311028063      3.73878451222825     -0.91069538510691
  C   -0.83539637365621      3.85501885242843     -4.32821872454913
  H   0.47396575914695      2.35321075005859     -3.49914469620481
  C   -1.95761710301238      4.68342479888205     -4.12435121650631
  H   -3.47664615145226      5.26914193265219     -2.68506288829540
  H   -0.31775066853302      3.86051007179419     -5.28937937436279

177
[S2]-TiO2 ground state
  O   -7.18058829657790     -2.35529766027879      2.51424728598433
  O   -6.70568500156184     -2.91876833461668     -0.27438858964025
  O   -4.49927808853521     -6.36885668674928      1.99096218552938
  O   -4.89786658274219     -5.16606346291328     -0.75708631786495
  O   -5.97072809485964      0.76938251211853      3.78293263836416
  O   -5.77072174956964     -1.91949306498305      5.11391831557417
  O   -4.99508001773568     -0.49652071020455      1.36059369134368
  O   -2.42960368661928     -4.53940199677427      3.54115925859911
  O   -2.02455702623815     -2.15822856494139      1.29139009661609
  O   -5.38892805964889     -4.72190670764063      4.22280890873308
  O   -4.29703745797400     -2.41665739121606     -0.15155953709391
  O   -2.85879867957353     -4.69291100093553      1.07204016474043
  O   -4.85846851359695     -3.11205517078508      2.44343465136076
  O   -1.54924093254572     -3.01373271479864     -1.82282957778947
  O   -0.11862110182913     -5.57836750139036     -1.06686716124555
  O   1.23346046938425     -4.75710137356379     -3.49417322937633
  O   -2.52117103119079     -7.20200496015104     -0.40663294215432
  O   -1.44830892320627     -3.53314798376476     -4.59980506792246
  O   -0.00090708751040     -7.55095864866275     -2.57631342686484
  O   -4.23318124903861     -3.33557485892126     -2.85605378953523
  O   -2.35133110334618     -5.59561657698998     -2.78464210875577
  O   -3.98398259328194      3.37865401578478      5.54142467510665
  O   -4.70474024217183      0.94744127435928      6.51944674720366
  O   -4.05417179970155      2.57057554641677      2.75221037962249
  O   0.04072366190844     -1.35948043208074      5.47949307816388
  O   -0.45042768861935     -0.01506910201755      3.43524845256406
  O   -2.63136218048745      0.48344672209597      1.67649287242048
  O   -0.26499070439744     -2.89508653871898      3.22995396042355
  O   -3.75561176834995     -0.15070456267671      4.10339710734045
  O   0.79240602772070     -1.61020732748770     -1.42334969264954
  O   2.48695936197639     -4.16832617094177      0.95629991909763
  O   3.19539847554041     -3.16363365386499     -1.83296954012658
  O   -0.06008018312026     -5.41500817870518      1.92518352102001
  O   1.06726355534273     -1.97435817084008     -4.08553756968001
  O   2.37829546542271     -5.87666585632465     -0.91555589177921
  O   -2.16139752371989     -0.62864217173361     -0.88974440470327
  O   -0.06848094528413     -3.42457746131192      0.48781115806871
  O   3.96706374889628     -4.57980352889317     -4.59378837054425
  O   1.33410313595965     -4.33649533179644     -5.93001891216109
  O   2.43284789582006     -6.87894839506717     -3.81314983638972
  O   -0.87969452175307      5.82620446009788      6.43760212280507
  O   -2.06921135901163      3.08636239205900      7.53570227496909
  O   -2.08218812699735      4.88972059476414      3.86036296321138
  O   0.36368647125004      1.25592127690406      6.24404010638601
  O   2.20059457569363      2.77446423191561      4.36597155617170
  O   -2.12268944255534      0.27938123058450      6.70087957939532
  O   0.23954560588150      2.39431008714199      2.28761902387452
  O   2.13180604211419     -0.05077627452684      4.26228587181630
  O   -2.10067484770211      1.91362381118012      4.84108386270773
  O   2.66684507340719      1.32162779062730      0.56384650099619
  O   5.04540644620703     -1.58688182388383      2.10845090418744
  O   5.84602703525835     -1.40749953615549     -0.79310193744858
  O   2.34786582460268     -2.38767482337896      3.20508757050571
  O   2.73312639093709     -0.10525518657973     -1.96291977302816
  O   4.87713836990370     -3.66589528102627      0.61091881827770
  O   0.10508209647270     -0.27977805303406      0.74219219622382
  O   2.62197952356646     -1.35859139538821      0.63189406052083
  O   6.32373092008539     -2.82697924399554     -3.29419865348822
  O   3.81852046315630     -1.90978239499573     -3.84582913749976
  O   4.95022982840753     -4.88957873974859     -1.93105062322082
  O   1.00688086641461      3.62631242857867      7.68883803114699
  O   0.78191732405289      5.13991040526194      3.40849410572005
  O   3.04167832789389      1.66193142127381      6.40870170748242
  O   -0.17510393201772      3.71700021207441      5.47531973650407
  O   5.88972835357229      3.05402615858335      1.53891589301475
  O   7.16094439290976      0.50435893429573      3.11338524687007
  O   7.21379707853540      0.75054211108119      0.37020394305756
  O   4.86246697917958     -0.09181036319069      4.79637246696007
  O   4.84475374483198      2.27797367291901     -0.53401005057046
  O   7.77284088568490     -1.68953634905912      1.57642908775455
  O   2.92581594551430      3.73331083598464      1.75590950992775
  O   4.25122760791237      1.30261061974116      2.79551226778293
  O   8.29088753469921     -0.49477526000970     -1.98296164506680
  O   7.51766981409338     -3.14370113842995     -0.62826324276249
  O   8.05600888111164      2.53113322271249     -1.15905848398807
  O   9.65670036163796      0.43794007069114      0.59765236853201
  Ti  -5.17923458082167     -3.49472839953282     -1.27772974389221
  Ti  -6.14887644649547     -3.11754392206741      3.88184546974164
  Ti  -3.17424800371154     -1.05147076655225      0.67080805742397
  Ti  -5.99655173156929     -2.14504271194137      1.17369274370369
  Ti  -4.05512384575199     -4.83510198386964      2.91649363616749
  Ti  -3.72298813486791     -6.04246490391755      0.38153281836321
  Ti  0.36184524679090     -3.48056321498072     -4.64542589038737
  Ti  -2.48429393596282     -3.81175921427924     -3.10025326372157
  Ti  -1.38908704711843     -6.67235344567071     -1.71030952784675
  Ti  -5.22250921498194     -0.11789242832360      5.15550395785811
  Ti  -0.75824519445998      0.88658610386659      1.75219172850267
  Ti  -4.45292013322805      0.80254034444278      2.70060727187579
  Ti  -1.21761355200895     -3.91552954394604      2.19940514890328
  Ti  2.39536128541522     -1.64451910013038     -2.76042600143088
  Ti  -0.63839978542780     -2.01124633090456     -0.56639062907186
  Ti  0.89984550497719     -4.97355491688322      0.50209512390146
  Ti  1.37489690202956     -6.37751496785411     -2.41860710221698
  Ti  2.45761381816981     -5.39918782086374     -4.90279984157556
  Ti  -3.08799678915625      1.89567550852509      6.52382347171108
  Ti  1.46526301562351      3.55015958896655      2.87631354334464
  Ti  -3.06393664877194      3.31965044368621      4.09161129127166
  Ti  -0.88877020279308      0.30174874832094      5.43047199761387
  Ti  0.73892518863964     -1.44887104591928      3.86457583653116
  Ti  1.83937555765242      0.07059864770262     -0.31956450622400
  Ti  3.27841653191021     -2.53005012556091      1.74006038479950
  Ti  3.76456298557367     -4.52532809103277     -0.71117354098844
  Ti  4.63787795021478     -3.45000595570826     -3.26026562127436
  Ti  -0.66007872602152      4.20064948172859      7.23645791662188
  Ti  -0.56872830705924      5.32099913457656      4.65967753742840
  Ti  1.53595236948011      2.59938657258283      6.23303586305000
  Ti  3.33849196981741      1.04805002168427      4.64831417538880
  Ti  6.48640711778844      2.52943339986938     -0.02028042406090
  Ti  4.01982892834301      2.42335861868753      1.24325035341359
  Ti  5.45587483226154     -0.09260983376706      3.15391758785861
  Ti  6.25817634784141     -2.45191405468013      0.60198760545476
  Ti  7.17936834333470     -1.96581655609291     -1.91279717513675
  Ti  8.26476805608122     -0.05124866405280      1.75901888232575
  Ti  8.69812134634414      0.88889870974005     -0.87614099676403
  S   -3.49249231693638      0.87383451432983     -7.13765449872972
  C   -3.25500580476965      2.43940107448156     -6.73214191269844
  N   -3.09111380623832      3.57481902124822     -6.44430732536250
  C   1.23518675758458      5.42318464675916     -7.76826147912645
  H   1.65023799815030      5.77349875571383     -8.71522280090220
  C   -0.10839927263363      5.65755150505303     -7.47855902167303
  C   2.01842885411159      4.74471939681272     -6.83293040546540
  Ru  -2.67623363180421      5.51700952266167     -5.71123607429086
  H   -0.75241175272451      6.18395664011748     -8.18548889848585
  C   1.42916684400116      4.31760205110579     -5.64326048934178
  N   -0.68026883151371      5.25634741288729     -6.33178033957752
  C   0.07442321348793      4.58024064393990     -5.41278494163650
  C   -0.64453569229332      4.15502616589607     -4.19348642196285
  H   2.01723843295245      3.78594177476442     -4.89448254465410
  N   -1.92357569801864      4.60163320336990     -4.13029072533694
  C   -0.14375149719011      3.33564653740599     -3.18084808309854
  C   -2.75979255891110      4.26277832422271     -3.11792759822409
  C   -0.97477641167323      3.00218801931914     -2.10295583261213
  C   -2.29313122442896      3.47500146695476     -2.06356027672051
  H   0.87040155425574      2.93988564146077     -3.22379122475931
  C   -0.46418051809531      2.09648030795426     -1.01942469566758
  O   0.58294310085680      1.43829966402644     -1.27132857535450
  H   -2.94393115615668      3.19666238842461     -1.23530631354260
  O   -1.11699221075837      2.05254530895643      0.05842917509263
  C   -4.14019476104989      4.76073618384482     -3.29726203429783
  C   -5.15124115076882      4.60072851514910     -2.34327401466722
  C   -6.43149396238588      5.08466015158026     -2.61183662999935
  N   -4.38563322645614      5.38962148967167     -4.48735228738862
  C   -5.62278846899661      5.84500051472264     -4.74283391535217
  C   -6.67230792519432      5.71439835561044     -3.83410801477664
  H   -5.77241578713820      6.33084894959029     -5.70883169544278
  H   -7.65861658327574      6.10488715756763     -4.09195695672035
  H   -4.93677090628524      4.10115444349917     -1.39777191401059
  H   -2.55848667263078     -0.59553813777822     -1.77990330153598
  N   -2.88583580234536      8.35650342112116     -6.25709758209033
  N   -3.47795935020897      6.46953148123008     -7.42833456532074
  N   -1.95769015330320      8.23026849409096     -4.27433306068957
  C   -2.42897080289313      7.46334684344984     -5.28409367413626
  C   -3.43578114494769      7.82330373048422     -7.43169249392421
  C   -2.70413009925321      9.68753364129025     -5.83560434561624
  C   -2.98543566322343     10.94400363041446     -6.38429962868353
  H   -3.45225922708790     11.07498414999548     -7.35742666759593
  C   -3.98875835389415      5.83034401512508     -8.50001214639088
  H   -3.99718230390252      4.74109469255448     -8.44161349786351
  C   -3.89562460099436      8.57542029397032     -8.51887045713478
  H   -3.84449631665200      9.65952878762592     -8.51992196093625
  C   -4.47340091916434      6.50613942363621     -9.61341645443765
  C   -2.05242157374999     11.96380390941177     -4.36157482103694
  H   -1.80497581677364     12.86849013211747     -3.80061463612298
  C   -1.38032668707791      7.76720603522284     -3.02204494243442
  C   -2.64934522690449     12.07306135362399     -5.62780810631892
  H   -2.86166452613672     13.06269141035357     -6.03999904589365
  C   -2.10824453257112      9.58885393491617     -4.56320960162988
  C   -1.77277487658418     10.71194368541771     -3.80609858544298
  H   -1.31381018200229     10.61577285280518     -2.82083537829372
  C   -4.42107762724979      7.90257054283952     -9.61998367094555
  H   -4.78465259976953      8.47298299723990    -10.47792937219654
  H   -4.87788043245423      5.94292326488852    -10.45621410271596
  H   -2.03213683624244      8.04196185527529     -2.17850837335818
  H   -1.26542058743151      6.68201346922481     -3.05261230228931
  H   -0.39287029598594      8.22939762768750     -2.87521999913985
  H   -7.22909387488702      4.96823184393657     -1.87447423282607
  H   3.07585044864884      4.54814561977540     -7.02431369620484

183
[S3]-TiO2 type a ground state
  O   -7.18362910396883     -2.35755852379097      2.47564417517001
  O   -6.69593367682704     -2.91876376004250     -0.31111916899435
  O   -4.50146812666836     -6.37131155104945      1.96252707490627
  O   -4.88708643708759     -5.16676464787606     -0.78629447431786
  O   -5.97871878597829      0.76734488477001      3.75282621918493
  O   -5.78609188683672     -1.92323251457936      5.08204407345949
  O   -4.99174425037066     -0.49853349722086      1.33398346355275
  O   -2.43783547652136     -4.54375717200110      3.52343809373228
  O   -2.02169916980161     -2.16129471224300      1.27738215106080
  O   -5.39988596571064     -4.72526014464989      4.19155756304263
  O   -4.28765534146673     -2.41778976518587     -0.17640250462104
  O   -2.85582139182792     -4.69582101499373      1.05251609647524
  O   -4.86132585006411     -3.11464892668902      2.41527905460827
  O   -1.53309453008364     -3.01432924121654     -1.83540067075097
  O   -0.10629381718807     -5.58094417953429     -1.07448776352857
  O   1.25678908210126     -4.75866693897894     -3.49512709773626
  O   -2.51258511591537     -7.20400218940942     -0.42628519879988
  O   -1.41939126152019     -3.53270646695290     -4.61226719286471
  O   0.01684751429790     -7.55192809674123     -2.58549819979988
  O   -4.21228889187787     -3.33538302384394     -2.88122851063109
  O   -2.33151432605284     -5.59543328890986     -2.80189084439207
  O   -3.99781726067526      3.37288330615818      5.52186838950777
  O   -4.72376381318242      0.94134952589582      6.49556148301876
  O   -4.05712416244344      2.56750258164745      2.73151141798826
  O   0.02664400872718     -1.36609599865430      5.47595611492144
  O   -0.45639542204101     -0.02174602848693      3.43043304959226
  O   -2.62879996042511      0.47982730531449      1.66211981167446
  O   -0.27041495824283     -2.90046413053106      3.22339205863884
  O   -3.76611359716347     -0.15538498174280      4.08207480313466
  O   0.80773564360552     -1.61256234626418     -1.42475500632100
  O   2.49055431184859     -4.17239467477484      0.96044177334212
  O   3.21176220519056     -3.16642984087895     -1.82485628238748
  O   -0.06102077665021     -5.41901444330810      1.91775980767125
  O   1.09441538688799     -1.97515500143907     -4.08582551955286
  O   2.38950080637340     -5.87950661988507     -0.91220888129975
  O   -2.14831453935092     -0.62964685658655     -0.90348145293302
  O   -0.06239979035532     -3.42776977088238      0.48150986902200
  O   3.99526222593009     -4.58146849939770     -4.58220228577470
  O   1.36834902172934     -4.33676623827416     -5.93029679985022
  O   2.45737558156384     -6.88058517793903     -3.80952878577290
  O   -0.89616353986556      5.81990132940759      6.43200418384869
  O   -2.09176574910152      3.07991734733112      7.52361422432096
  O   -2.08897785307766      4.88447647761089      3.84966656036899
  O   0.34590439462221      1.24900459724250      6.24157132440944
  O   2.19178829770723      2.76861304014402      4.37270497145470
  O   -2.14222017727008      0.27297244836828      6.68896039270601
  O   0.24015263214281      2.38861899600449      2.28685357586405
  O   2.12395912636620     -0.05807862961237      4.26475179992851
  O   -2.11269018157684      1.90705703769989      4.82888352831996
  O   2.67413991589073      1.31796667756250      0.57134174823286
  O   5.04476829946854     -1.59253173987125      2.12562932221059
  O   5.85813007047652     -1.41203090235155     -0.77193908080813
  O   2.34269172897024     -2.39445165155260      3.21043337747578
  O   2.75094297430935     -0.10745135898931     -1.95489442544862
  O   4.88233250328908     -3.67059750021734      0.62619944202484
  O   0.11113478447765     -0.28334823914792      0.73861233825874
  O   2.62746734033622     -1.36248741307321      0.63915857289818
  O   6.34683429854021     -2.83012984080825     -3.27132776901117
  O   3.84479120905437     -1.91146800464566     -3.83411338105731
  O   4.96634352561160     -4.89290533033463     -1.91595135377130
  O   0.98324931463698      3.61789446941895      7.69087922542258
  O   0.77692187013925      5.13414744347394      3.40968581310944
  O   3.02259901737746      1.65339976372588      6.41832301577055
  O   -0.18892885378292      3.71040686678438      5.47214590805395
  O   5.89390374620009      3.04891260020546      1.56153048682378
  O   7.15635400946856      0.49865949139109      3.14034059569912
  O   7.22182407764151      0.74525759762754      0.39752819367417
  O   4.85096609822662     -0.09780704329831      4.81323778732204
  O   4.85712363312868      2.27465169195013     -0.51614213451762
  O   7.77449670874258     -1.69565606303845      1.60591921433078
  O   2.92872397390733      3.72850445170037      1.76610980635877
  O   4.24889847500023      1.29706740651158      2.81010644512253
  O   8.30944829625149     -0.49967723876179     -1.95005474835930
  O   7.52877012358658     -3.14876914329869     -0.60065681783564
  O   8.07148380633177      2.52641957062807     -1.12686661704972
  O   9.66353232527283      0.43203397715891      0.63681017842823
  Ti  -5.16508914870458     -3.49496449749206     -1.30741628947334
  Ti  -6.15839002798952     -3.12083472622969      3.84764776427948
  Ti  -3.16814154836458     -1.05377932338529      0.65239189017775
  Ti  -5.99328260098047     -2.14650527702652      1.14086095195465
  Ti  -4.06064308768922     -4.83834432630022      2.89086494734224
  Ti  -3.71762054272067     -6.04440045003539      0.35686372580626
  Ti  0.39095990347486     -3.48111072233164     -4.64946737653333
  Ti  -2.46239983314152     -3.81147824469043     -3.11755225417175
  Ti  -1.37451166168538     -6.67364761725748     -1.72442261406637
  Ti  -5.23735250175223     -0.12185526858518      5.12788590361885
  Ti  -0.75586664605944      0.88100310116634      1.74799380600758
  Ti  -4.45609697454092      0.79965588137632      2.67691983645305
  Ti  -1.21933277264409     -3.91951438813263      2.18782251228054
  Ti  2.41680192502430     -1.64634993059211     -2.75498485294071
  Ti  -0.62678686159984     -2.01331141407271     -0.57409135380442
  Ti  0.90537689038418     -4.97725009650767      0.49916303726693
  Ti  1.39276737467142     -6.37965852692504     -2.42003147700596
  Ti  2.48714810655944     -5.40042964573101     -4.89864143411223
  Ti  -3.10672237974934      1.88921097409724      6.50742839784844
  Ti  1.46326995807684      3.54499553467366      2.88010959395607
  Ti  -3.07183501088877      3.31439782369056      4.07592959531832
  Ti  -0.90333536169157      0.29497273740094      5.42354097256834
  Ti  0.73135656068076     -1.45549338387450      3.86393955697855
  Ti  1.85038641286037      0.06732401224162     -0.31533272892842
  Ti  3.27931752793469     -2.53513979250975      1.74919067603644
  Ti  3.77542713545165     -4.52919207838207     -0.70117491707573
  Ti  4.66061120276339     -3.45236582538207     -3.24554705415803
  Ti  -0.68115677716945      4.19395272812098      7.23151517531485
  Ti  -0.57858794320280      5.31493645755941      4.65551848090151
  Ti  1.51847389545620      2.59227425565718      6.23652684166112
  Ti  3.32759952494911      1.04158048111829      4.65882222459335
  Ti  6.49691990574692      2.52444958529927      0.00478781725508
  Ti  4.02498693592254      2.41882114453625      1.25749089348002
  Ti  5.45137954352459     -0.09847623290185      3.17344851183177
  Ti  6.26395010200733     -2.45739942613050      0.62438618051677
  Ti  7.19645835443633     -1.96979588325626     -1.88569755330425
  Ti  8.26602148130014     -0.05743731626594      1.79119215089887
  Ti  8.71225120898273      0.88394404852361     -0.84149312054781
  S   -3.57066338567652      0.86681982831681     -7.06458214621900
  C   -3.31429208385017      2.43266119413408     -6.67767272095636
  N   -3.13636586272533      3.56928168345763     -6.40248329588146
  O   3.95170500212646      4.86121229449545     -8.21793517402582
  C   1.18130169218478      5.40984863709454     -7.79812646805427
  C   3.42472546415703      4.49458891784076     -7.19265762571025
  H   1.59808567537549      5.75573706085353     -8.74484900513033
  C   -0.15679158507000      5.64126069455279     -7.49495281604806
  C   1.97982462499887      4.73143295500885     -6.87058994949275
  O   4.06812607907322      3.83482803083516     -6.22247484865516
  Ru  -2.69445557554846      5.51141863874471     -5.69493256421719
  H   -0.80682747395315      6.16610370591638     -8.19680094659155
  C   1.40056984128085      4.30116653450566     -5.67323637669847
  H   4.99993762864752      3.71719363551050     -6.49487197970637
  N   -0.71583746271456      5.24012400698563     -6.34072185794155
  C   0.04966871047142      4.56348396377142     -5.43049536921333
  C   -0.65133130420723      4.14416885555614     -4.19972154125601
  H   1.99638312688351      3.77120179151642     -4.93144918555359
  N   -1.92398718182469      4.60351364431155     -4.11929771225492
  C   -0.14272659051510      3.32333571647992     -3.19203425001471
  C   -2.74625623400527      4.28101220156441     -3.09153463237400
  C   -0.96169681088177      3.00259137502631     -2.10149676334534
  C   -2.27319173615812      3.49155253122538     -2.04215492464807
  H   0.86682255590352      2.91732553241824     -3.24829982672276
  C   -0.44949506981360      2.09408030033371     -1.02069152604864
  O   0.59705270709155      1.43635298562043     -1.27322325186874
  H   -2.91219410161082      3.22542130895531     -1.20081821743349
  O   -1.10475184831636      2.04970851317210      0.05524257137545
  C   -4.11978011245518      4.80107806678503     -3.25090946918492
  C   -5.10850895353497      4.67376777153781     -2.27176270965322
  C   -7.49072713290076      5.09532560811840     -1.50436112204464
  C   -6.38644624831249      5.18612120498269     -2.51418600398515
  N   -4.37782119338728      5.42226907439356     -4.44283412929433
  C   -5.61154366419016      5.90143212866102     -4.67576254620246
  C   -6.63985526524822      5.80632587625051     -3.74275700684030
  O   -8.60796433105465      5.51846722152520     -1.69326437409340
  H   -5.77555311171489      6.37936643019715     -5.64289894900080
  H   -7.62663016389199      6.21190659157978     -3.96988224641547
  O   -7.10745207104041      4.49576272740113     -0.37036382076637
  H   -4.88333688889281      4.18115917835069     -1.32680331364753
  H   -7.87370489619527      4.46960094343991      0.23674304415743
  H   -2.54176565867258     -0.59683984254409     -1.79526162147405
  N   -2.89288499243905      8.34875014832676     -6.26801868339847
  N   -3.51630204348861      6.45309982881125     -7.41006981285961
  N   -1.93952554172715      8.23732442228027     -4.29700844613662
  C   -2.42681107944625      7.46558087049208     -5.29298406251185
  C   -3.46164617635409      7.80602967285848     -7.42987181787905
  C   -2.70202465771320      9.68300880856337     -5.86107059701973
  C   -2.98985150350192     10.93522983603877     -6.41627173469588
  H   -3.47042652799558     11.05876360891297     -7.38364455333752
  C   -4.04604350892845      5.80573881746807     -8.46737792688992
  H   -4.06368122063026      4.71742044124546     -8.39606795569406
  C   -3.92570537084550      8.54968634840405     -8.52065905105102
  H   -3.86207464760400      9.63306104184822     -8.53604125302750
  C   -4.53796637685235      6.47323159596441     -9.58260465961136
  C   -2.02783614557867     11.96996770101984     -4.41458470821048
  H   -1.77216541751350     12.87905507907993     -3.86458805295897
  C   -1.34591050318559      7.78261861771597     -3.04890199637210
  C   -2.64219683630433     12.06953283642878     -5.67352577583831
  H   -2.85933618270722     13.05616525459814     -6.09031168300668
  C   -2.08943827241669      9.59427635338243     -4.59608868202043
  C   -1.74214408467848     10.72272160845777     -3.85248520479264
  H   -1.27056344410227     10.63401469616851     -2.87252942706954
  C   -4.47127255047326      7.86870779590294     -9.60690896235391
  H   -4.83866967446314      8.43201310226650    -10.46790768960821
  H   -4.95814363605131      5.90438066426942    -10.41381654625591
  H   -1.98467633941735      8.06737420574198     -2.19889701328508
  H   -1.23531522978748      6.69680327212815     -3.07175934457523
  H   -0.35498773971675      8.24270895949939     -2.92085171258654

183
[S3]-TiO2 type b ground state
  O   -6.97882659630283     -2.57833922528503      2.88226151933554
  O   -6.66304342960736     -3.11680784648238      0.04030638153930
  O   -4.13717699406150     -6.29038875814263      2.20170719289923
  O   -4.75050236280815     -5.19584519628781     -0.55082398585734
  O   -5.94466997678112      0.75141519182009      4.01310046899786
  O   -5.48917423589169     -1.87282565850494      5.41568296259062
  O   -5.11801002989600     -0.55112478754820      1.43046312005764
  O   -2.04002679044900     -4.34536429610066      3.65739696787489
  O   -1.86211863604486     -2.03834359015663      1.38031797590498
  O   -4.94063231670342     -4.69525346329449      4.48323135010486
  O   -4.27566259146251     -2.55882801970948      0.06758481615792
  O   -2.59202543546992     -4.58191969395706      1.21261969641647
  O   -4.58050183895909     -3.05952390537578      2.68767564124096
  O   -1.34264302726954     -2.99341379701341     -1.77323931194033
  O   0.17291802040710     -5.38003134715989     -0.96405303530727
  O   1.35139911387872     -4.46377069502884     -3.44089229249206
  O   -2.18481979270098     -7.07448697008287     -0.21017765281213
  O   -1.41454705663002     -3.47715389284245     -4.53102052073713
  O   0.39691022892829     -7.37915246854961     -2.40979762992829
  O   -4.05772241701699     -3.53631264430793     -2.66928753382683
  O   -2.04332262139653     -5.64442284701162     -2.66796612513241
  O   -3.68436349823539      3.57300148965798      5.27275623702181
  O   -4.34625600560727      1.14013892641175      6.53488069225307
  O   -4.07439800812816      2.49090364383530      2.76632162408488
  O   0.64016924923442     -0.96279011722220      5.62950020121617
  O   -0.37134083932227      0.02488433612790      3.59843480904945
  O   -2.77317515890020      0.50667029358410      1.68496086190522
  O   0.07687393661087     -2.63049214526246      3.33314278464237
  O   -3.71713153792913     -0.18426854439362      4.08578994609496
  O   0.74977203443892     -1.21444685459296     -1.30925276681624
  O   2.72375215772910     -3.62724600894906      0.88974517077012
  O   3.21972266784466     -2.68585467723154     -1.84401727426285
  O   0.31968921213519     -5.10648501530702      1.99837227883430
  O   0.95711703662718     -1.67278175268498     -3.98414088630436
  O   2.69720237261547     -5.46634338614796     -0.91807581737778
  O   -2.30172977138547     -0.70896388866940     -0.77651014832217
  O   0.10046527702453     -3.16020901173784      0.53212202132515
  O   4.01249775543010     -4.05560106561182     -4.62437316142689
  O   1.35715923112394     -4.01150084372290     -5.87289526191576
  O   2.66457862712883     -6.50045655690390     -3.82332314973134
  O   -1.26661345230280      6.38482935977750      5.28152043159987
  O   -1.85942312070969      3.63677730355017      7.14427100124041
  O   -2.56579549993073      5.02912587136267      3.02419530703250
  O   0.57467303543252      1.91295271578227      5.81603493362329
  O   1.78393395363148      3.12755637564132      3.30444525322681
  O   -1.62177507968046      0.72499854477422      6.95487844266293
  O   -0.61503420826375      2.50813580796312      2.05057000209073
  O   2.22258960409447      0.44157711429183      3.82614929053243
  O   -1.99157423066152      1.80263209714984      4.77986251906324
  O   2.11519422420439      1.99147163327484      0.64049419211765
  O   5.23616095753319     -0.93982028952307      1.88376311524081
  O   5.90973021299012     -0.81913401091286     -1.04966763724483
  O   2.73788724655900     -2.01398635297976      3.21589639998496
  O   2.50514752004238      0.36423124054953     -1.89849910483374
  O   5.07762979313520     -3.05259561060920      0.51084824852083
  O   -0.01919066838747     -0.06965124744402      0.78168668765733
  O   2.66281415025785     -0.73625880673444      0.72440528647667
  O   6.30199670267569     -2.19224471346385     -3.53886243921266
  O   3.68407555141212     -1.36283624446056     -3.84747572727408
  O   5.12971320090466     -4.24351996138053     -2.02800799642543
  O   0.90221632979611      4.66746290583702      6.46701256876131
  O   0.24748754595419      5.19567775773861      2.29168239525687
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