67
[3a-cis]+ PBEh-3c
  Ru  6.26277606071941      4.47314187531607      3.80807735294930
  Ru  5.57833313630198      1.87018504418466      2.93924275301598
  O   3.26531540270531      4.48405952262603      3.45702585302906
  O   3.95169411653140      6.25695648943492      5.81519576385446
  O   5.87489408776721      6.67245616895584      6.88390647555403
  O   5.64303882779114      2.46423668906484      8.64547576864794
  O   4.74317334374266      4.50232440998124      8.43418925512105
  C   4.38883972597876      4.42935709592757      3.61442964012528
  C   6.82966128816346      2.70441133907671      4.54528483040854
  C   6.67980119194198      2.47261516759450      6.03888233547025
  H   6.24708982087515      1.49692991361308      6.27995462098034
  C   5.86992866997624      3.59182101136974      6.59288670627431
  C   5.68766853509995      4.63423193457630      5.78128323829376
  C   5.04398900505134      5.91332428428576      6.17707975200803
  C   5.36455868395890      7.91751966547103      7.35573709657485
  H   5.05608096851524      8.56737589081365      6.53651315192118
  H   6.17713344197886      8.38411962858769      7.90477295452363
  H   4.51541240203635      7.76690778223154      8.02157731277584
  C   5.42426149499070      3.45285119561059      7.99700520826654
  C   4.25369541126588      4.44577023286316      9.77165270133371
  H   3.55684596207271      3.61888349144975      9.90567687775580
  H   3.73655027123083      5.38582900139898      9.93948260565077
  H   5.06777462446144      4.34116531902616     10.48822446634452
  C   8.09549986558204      2.47722431038186      6.60923808209946
  C   8.80766078885891      3.66312719853522      6.75199232366573
  H   8.32871729845127      4.60929646315992      6.53520606324510
  C   10.11559768080634      3.64902636572449      7.21451288339797
  H   10.65321235070724      4.58062594044902      7.33356008345534
  C   10.72704704678165      2.44876937083165      7.54296241984156
  H   11.74400772998612      2.43813568415429      7.91109540795859
  C   10.01882832347936      1.26308910322945      7.41468127610125
  H   10.47879535970506      0.32366455137014      7.69051270620436
  C   8.71355347423720      1.27976135986759      6.94967543869412
  H   8.16482002502340      0.34870906228383      6.87485756561515
  C   7.60625930396573      1.68315553023033      3.84289106878553
  C   7.18230773199291      0.34026436021180      4.03631600640208
  H   6.55077906409482      0.06901487298935      4.86998410465624
  C   7.82406536141152     -0.72091678289829      3.35649050398532
  H   7.49978416604548     -1.73531728205087      3.54587263447648
  C   8.89040584363549     -0.46922698961681      2.54214887199578
  H   9.41527868796762     -1.28500993948225      2.06313415939756
  C   9.34375221102781      0.85594847991814      2.36127576113348
  H   10.21876344931741      1.04194319422746      1.75311978495170
  C   8.70829786731317      1.89899091711564      2.96560011825857
  H   9.09074806549371      2.89789399055645      2.84230902113576
  C   8.36232606795554      5.24880945672382      3.40951604979919
  H   9.27440064967598      4.79554934553803      3.76772598745795
  C   7.61265769225399      6.22036438811359      4.11894633687108
  H   7.84684018769628      6.60406119696136      5.10025903079826
  C   6.52680760334171      6.62362989555866      3.30387148611427
  H   5.79504898060530      7.38049333903546      3.54482153705143
  C   6.61182310119482      5.89385000998052      2.08324282044529
  H   5.95756179275200      6.01936994166954      1.23308674003507
  C   7.74801924806848      5.05345497548173      2.14432702723035
  H   8.11475012830258      4.42461681192800      1.34819927640979
  H   7.11857028968703      2.39615053617249      0.40283799934924
  C   6.16881006839285      2.05083231740555      0.77769289201735
  C   5.00442771853949      2.82691227033093      0.98289154211426
  H   6.51272806943097     -0.14068719808922      1.02555963040949
  H   4.90293072494012      3.88433958090732      0.80020985453050
  C   3.96786145162739      1.97451692894316      1.44584799174003
  H   2.95070544480493      2.27006244127064      1.65664604019703
  C   4.48369425714212      0.64179166556393      1.48453967904990
  H   3.93121388772823     -0.25061999545793      1.73782377371348
  C   5.83815938285468      0.70087190997871      1.08655641599197
  C   4.37668992720766      1.42236264371623      4.31374872499340
  O   3.56752715675522      1.09421962361874      5.03942615734349
67
[3a-trans]+ PBEh-3c
  Ru  6.16298618003035      4.27183117034633      3.82016619507856
  Ru  5.49912553641784      1.65857394151060      3.09951276598095
  O   3.16366439181944      4.32531814621405      3.52471871746503
  O   5.21778457709971      3.11458185828093      0.47243301257145
  O   3.77053091437818      5.84161906694354      6.06007023700410
  O   5.79380647519091      6.54642863306190      6.71530445860569
  O   5.31022581982731      2.15466025560816      8.54489936173567
  O   4.98731444152059      4.36697100217333      8.54162051076143
  C   4.28755958503327      4.24644056498555      3.66811167067056
  C   5.40364851714690      2.63023919671392      1.48640945979348
  C   6.82911190249375      2.47851488400807      4.55799139981923
  C   6.72010682086634      2.27109982005675      6.06708852314915
  H   6.26470079774669      1.30516818653393      6.29703906306771
  C   5.88703911741676      3.38082722330432      6.61699827075262
  C   5.65292261234319      4.41231366677001      5.80897616522497
  C   4.94366071222558      5.64827911543414      6.22906675131344
  C   5.23581413932247      7.77624329615046      7.17351286647647
  H   4.76803525184001      8.33455684579044      6.36174413678523
  H   6.06489322125305      8.34849052366380      7.57861313621839
  H   4.49283870225424      7.60742565486955      7.95204600031153
  C   5.38473413850134      3.22677833436514      8.00091456849925
  C   4.39535340628689      4.30427526160882      9.83691997413739
  H   3.49847907070612      3.68550424966749      9.83513521184389
  H   4.13064897858552      5.32576549393345     10.09242767017626
  H   5.09575917498081      3.91248046951918     10.57334715908216
  C   8.06855140137759      2.28544537864456      6.77842920428423
  C   9.04764192714752      3.22211274332740      6.46805367379208
  H   8.86495664856258      3.95497452157798      5.69524843797160
  C   10.25617735168158      3.23707452152545      7.14596511461233
  H   11.00830392507299      3.97163494211421      6.89004373460875
  C   10.49924270809568      2.31985403764863      8.15755682504457
  H   11.44032446282535      2.33283658377062      8.69042410219610
  C   9.52331891791754      1.39231728190012      8.48715123457782
  H   9.69650974868646      0.68077878481734      9.28345390449799
  C   8.31687456895623      1.37648999262732      7.80305766888792
  H   7.55344095491876      0.66051016604762      8.08143776108005
  C   7.64336483743947      1.51316518330942      3.82943526892624
  C   8.09414728655011      0.28626644749995      4.42569060520593
  H   8.04695329948693      0.16608070618083      5.49680145858130
  C   8.62381071415096     -0.71647836116595      3.67426263183265
  H   8.98175327113742     -1.61301506827890      4.16307332509932
  C   8.72967616273091     -0.60042053771607      2.26931308942835
  H   9.16125782835045     -1.40765221450012      1.69301804580030
  C   8.33476482441135      0.55074180908767      1.65975368798997
  H   8.47013954857094      0.68692436798040      0.59524707240395
  C   7.80039565349034      1.62215036588517      2.42115285931488
  H   7.82780624092645      2.59723714709483      1.96502190999409
  C   8.25072093908645      4.96936463524729      3.21080304685137
  H   9.16054201906186      4.40623961786589      3.35899822792615
  C   7.66293916735700      5.85933125464577      4.14747089492319
  H   8.03978838180480      6.09354702285352      5.13182613995517
  C   6.50635179293670      6.42658553093248      3.54265893331245
  H   5.86928741850734      7.18574369493913      3.96996121639939
  C   6.39008818867796      5.88120148630207      2.23590110361271
  H   5.63406002717805      6.13644463786038      1.50768420890025
  C   7.47618836835610      5.00067272923904      2.02500399678655
  H   7.70622966841049      4.49921026897116      1.09710458720724
  C   3.81239122888321      1.07425479443623      4.40577277623874
  H   3.44649062254384      1.66583645769899      5.23287961923297
  C   4.79580085839036      0.05951497452955      4.47695085935731
  H   5.30626556432011     -0.27378218337971      5.36730386315540
  C   4.96877761214937     -0.49359515550948      3.17520007577824
  H   5.66478228548622     -1.27562462507681      2.90896287813433
  C   4.08426040318961      0.16469338285914      2.29889217038941
  H   3.95515815687930     -0.04812760820765      1.24784588551265
  C   3.38274331186085      1.16251614780830      3.05253893463376
  H   2.60110421714490      1.80478527509202      2.67474767903716
67
[3b-cis]+ PBEh-3c
  Ru  7.06985626747360      4.38663398781147      3.28436251449604
  Ru  6.33826229772113      6.99377321768991      3.81552970962975
  O   4.53343939651334      2.84552970917099      2.80352233546694
  O   6.71719380810809      6.14990113235533      0.90986942605297
  C   5.44774717789923      3.49462698646245      2.98288072700283
  C   6.67475888336522      5.83049744964757      2.02107986451380
  C   6.23316368665728      5.21718894185492      4.95163287974847
  C   5.01735417995313      5.89586599317432      5.21955554738124
  C   4.20253413549310      6.63178331364651      4.29107556489181
  C   4.35042292189591      6.49067267248841      2.88842004160396
  H   4.42297377340243      5.47615473884807      2.52363500624417
  C   3.16995562656213      7.55435151807391      4.83947961654449
  C   1.85852379622972      7.32628685631774      4.42628166344951
  H   1.64880356495841      6.53158998247535      3.72192661422716
  C   0.82249372992392      8.10871872860396      4.90536706975961
  H   -0.18956979523553      7.91806307001098      4.57558990949885
  C   1.08347790911853      9.13731269104403      5.79896361919904
  H   0.27574519728197      9.75531739094189      6.16692495566924
  C   2.38436451177371      9.36963509875252      6.21846953628765
  H   2.59570909892279     10.16908641943896      6.91581386537465
  C   3.42199220688862      8.57974154191761      5.74657880527332
  H   4.42622816830179      8.77853699992587      6.09292202149147
  C   3.76966989853548      7.37607948031449      1.86302040876442
  C   3.49107722695292      6.80787851497858      0.61993358810788
  H   3.67264175276349      5.75145096533507      0.46129261269856
  C   2.98217845470277      7.56910703766451     -0.42068193239193
  H   2.77243128041043      7.10378454302172     -1.37402902583490
  C   2.74998815293888      8.92161232862312     -0.23795447994365
  H   2.35733283361789      9.52195271688360     -1.04728828065612
  C   3.02290414574648      9.50325232002363      0.99436762879211
  H   2.83700506582371     10.55786509434479      1.14779669555206
  C   3.52469705559654      8.74201070552543      2.03272118606088
  H   3.71155403467013      9.21826154912278      2.98367035269801
  C   8.15340221343293      2.45202590228902      3.29477221195273
  H   7.67142397231903      1.49541392037913      3.43573455333523
  C   8.39789408740411      3.09137345921422      2.03960917086809
  H   8.12556781935863      2.71746048176767      1.06460976903780
  C   9.10161477504968      4.28345008044038      2.31275992344220
  H   9.44756591113679      4.99078810825217      1.57297171438034
  C   9.30976877912801      4.38208521376994      3.71963362677511
  H   9.85563816976020      5.16086488787306      4.22779232713929
  C   8.74518167821215      3.23312454786377      4.31797268242750
  H   8.76359350564462      2.96962834177230      5.36412002184910
  C   6.91329666821962      8.87292571557910      2.80863445357503
  H   6.53414239566346      9.15701453190723      1.83811220765425
  C   8.08467219965069      8.11261290876712      3.06653649811188
  H   8.76967774002958      7.74313686189169      2.31742905016848
  C   8.22631648340908      7.94875459875419      4.47095256171409
  H   9.02819444223646      7.43978454235136      4.97875039865774
  C   7.13264162814705      8.59883096310936      5.08813180082145
  H   6.94744287331102      8.64340893937092      6.15158669616490
  C   6.32235040951997      9.16929654128850      4.06082754147263
  H   5.43401871156344      9.76192867879712      4.21493045380687
  C   4.69661375123263      6.10808661279536      6.68517472920436
  O   5.38875595578058      6.72346426518364      7.45039790803872
  O   3.59014518776852      5.47168033773802      6.97644801346321
  C   3.13495779340917      5.52680315355621      8.33146531434387
  H   2.90577200871483      6.55188536469772      8.62014049177554
  H   3.88028923042515      5.11466980099538      9.00985983398613
  H   2.23308799601028      4.92457601167610      8.36351951934186
  C   6.94561235033610      4.77773481141209      6.19722931158273
  O   6.55127644566048      3.84528924077008      6.84292729696627
  O   8.03289236121445      5.48264623529919      6.47625877034010
  C   8.68769244574231      5.17870049287853      7.71122062299000
  H   9.05587906670191      4.15298322364384      7.73316683787644
  H   8.01691479908053      5.33280528354678      8.55497933551849
  H   9.52431969975827      5.86733224387698      7.78178930356231
67
[3b-trans]+ PBEh-3c
  Ru  6.78772487745272      4.39463583433116      2.81989922780317
  Ru  6.20962679959051      7.06564981415708      3.38374472296372
  O   6.52263953891350      6.15100313250542      0.41049933824727
  C   6.57998939968073      5.78637830659811      1.50048517694034
  C   6.38128202461507      5.38241591491601      4.57230398911069
  C   5.16318740508924      5.97458283077095      4.99325918840009
  C   4.18367836237821      6.61063681978417      4.14770956827770
  C   4.16158893764209      6.42000444660840      2.74411313533366
  H   4.29161765878865      5.40306866627867      2.40480288096022
  C   3.18690850909860      7.51036938937318      4.79440422415262
  C   1.84453586908218      7.18579612734592      4.60913454495837
  H   1.57712531340567      6.33814195123709      3.99109059478568
  C   0.84718728597693      7.93751986121134      5.20584290699338
  H   -0.18964398220646      7.67080552412380      5.05283526012085
  C   1.17703293872045      9.03383163850791      5.98972976883889
  H   0.39861146499423      9.62768690575287      6.44930929630390
  C   2.50954838049965      9.36577639015013      6.17926000917848
  H   2.77555218367068     10.22025929142061      6.78694083226779
  C   3.50987635638433      8.60647246379137      5.58981691325551
  H   4.54034260603049      8.88471468993532      5.75790561179193
  C   3.36582134662431      7.19301381910588      1.77378782495329
  C   2.95534477783709      6.52152057126580      0.62138766363053
  H   3.21808773625563      5.47793790213877      0.48908584497812
  C   2.21178643315385      7.15611631366985     -0.36003637370358
  H   1.90193820782406      6.60900123904642     -1.24003368004251
  C   1.86972338449730      8.48964355890125     -0.21027342330205
  H   1.28970156013636      8.99311715832913     -0.97159595992792
  C   2.27631981231185      9.17610052714457      0.92704019894456
  H   2.00934552459858     10.21673014288064      1.05333610071793
  C   3.01511380911433      8.53904828245880      1.90711898737907
  H   3.30311231542116      9.09574061382365      2.78645957868677
  C   6.61778232972383      8.87713046967674      2.18516124857847
  H   6.15310261910753      9.08789680440345      1.23322932676555
  C   7.84872276135588      8.19334938901881      2.39145156658051
  H   8.48844143089437      7.80338945745865      1.61256045624844
  C   8.11699691890975      8.13035192062332      3.78071177847488
  H   8.97505621648360      7.67741936683883      4.25139846598514
  C   7.04160699042960      8.77160224841706      4.44669951235404
  H   6.95355592319760      8.89087855652219      5.51704357807739
  C   6.12237348860227      9.24175863390623      3.46008432183016
  H   5.22394082280429      9.80776336025187      3.65181227097128
  C   8.62619431389587      4.78014618475465      2.91119817600415
  O   9.74804452139338      4.94135665898565      2.87636067197554
  H   8.04208147694369      1.74874566926580      3.20168939182278
  C   7.10714673856600      2.19392618495249      2.89325570461522
  C   6.74996274948510      2.54310934723952      1.55646931067120
  H   5.97032876155089      2.32915029691416      4.80390617880040
  H   7.35369149671280      2.39159453561083      0.67500160514240
  C   5.42083941037533      3.03724866802221      1.59055808732400
  H   4.85421236116211      3.36318550284466      0.72996335639684
  C   4.96931629618152      3.03027645527870      2.92889270202072
  H   3.98980223814953      3.31776628723173      3.28022982043376
  C   6.01547624024201      2.49475274766267      3.73848866683546
  C   5.02789841380561      6.26023977159553      6.47261699225146
  C   7.39494279145626      5.09627806531068      5.63978494866075
  O   8.51059695115116      5.53624609554920      5.66001630144815
  O   5.79323417456847      6.92861789890861      7.11115008078768
  O   3.96960381654813      5.63682231853025      6.93872712528109
  O   6.91035838762443      4.23412236929753      6.52603421965278
  C   7.73679745418713      3.93082838579393      7.65346580366527
  H   7.16597531786500      3.23514923639061      8.26110664806120
  H   7.95255438884647      4.83091423828478      8.22749761960552
  H   8.67419591969363      3.46796709476654      7.34755407065426
  C   3.63493485863259      5.85689988500409      8.31084933489621
  H   4.43891038202964      5.53602435195076      8.97197623641169
  H   2.74539082187921      5.26418004945294      8.49783673696687
  H   3.41973537796250      6.90998336571887      8.48971973074961
55
[4a-cis]+ PBEh-3c
  Ru  6.25580237796184      4.45559934155258      3.75635154489430
  Ru  5.58399424837517      1.84548465725956      2.94111667769875
  O   3.25683158749405      4.48870596839198      3.67399272398015
  C   4.39359056813787      4.41165064192149      3.68418380050244
  C   6.82789554902660      2.70555017736519      4.53650249867139
  C   6.68429781965237      2.49764156370482      6.04276373987963
  H   6.22871379388582      1.53272768667653      6.29423040633848
  C   5.88750064241272      3.63665224914017      6.56606325254645
  C   5.64763211678260      4.63696309444410      5.72877696880120
  C   8.09823050482545      2.47853391904274      6.61243695202113
  C   8.82274127711755      3.65645101187894      6.76214067315923
  H   8.34997390572341      4.60428646749315      6.53916381409635
  C   10.12873757897123      3.62882272179240      7.22846127116143
  H   10.67616474151880      4.55433326879436      7.35020260096917
  C   10.72700945914549      2.42141226852036      7.55699223551261
  H   11.74252011334941      2.39994855269925      7.92857886198199
  C   10.00871302985685      1.24292979896387      7.42112812081329
  H   10.46046910377848      0.29784574672643      7.69122724812095
  C   8.70533282262136      1.27371171659352      6.94963525304389
  H   8.15281525321380      0.34580063344384      6.85867110394080
  C   7.61233705604786      1.68725170314123      3.84040311432316
  C   7.18202534466589      0.34485917019911      4.02739744941483
  H   6.56448101162345      0.07014234781251      4.87066190825333
  C   7.82328958184476     -0.71608878897052      3.34203103039987
  H   7.49706803499620     -1.73071880464317      3.52716906193111
  C   8.88885023818233     -0.46382574776327      2.52874969369341
  H   9.41062033253417     -1.27863867815135      2.04479805954399
  C   9.34877766123928      0.86149728720102      2.35719004600315
  H   10.22611958571622      1.04653335635866      1.75202629877694
  C   8.71787692075450      1.90354013774961      2.96661974713651
  H   9.10484875939635      2.90194147241493      2.85134061125386
  C   8.35898428461259      5.26809888651323      3.42458654793810
  H   9.26546681810274      4.82551421927839      3.80937947649098
  C   7.56607538631122      6.21957464806738      4.11467591974193
  H   7.75586253972624      6.60185237406275      5.10627108513923
  C   6.50291282718507      6.60845078262353      3.26392781941822
  H   5.75508452726879      7.35508979834364      3.48631190129302
  C   6.64099166848346      5.88923166782385      2.04283315926136
  H   6.01732546553731      6.01012528387828      1.16958548565155
  C   7.78962103823929      5.06940862665730      2.13930645666349
  H   8.19269538969785      4.45023486628720      1.35281232864416
  H   7.11682530778620      2.39377419818867      0.40782855740135
  C   6.16613963593202      2.04689071957757      0.77890360358854
  C   5.00550663035608      2.82643166491466      0.99549265962660
  H   6.50111951399248     -0.14875462230331      0.99925370516173
  H   4.90746510293261      3.88521759184944      0.82125687131887
  C   3.96788364065210      1.97343158686721      1.45446158747834
  H   2.95275674083577      2.27136751528571      1.67193014168382
  C   4.47740669315498      0.63744971758539      1.47493324600383
  H   3.92128895583491     -0.25491212664941      1.71993627291328
  C   5.83016234450639      0.69470893828325      1.07180026942395
  C   4.38998196591042      1.39523811859517      4.31636512666748
  O   3.58348005409110      1.06486063660531      5.04552080758741
  H   5.12228142692251      5.52793167993787      6.06527799286706
  H   5.61119302107572      3.66386928597280      7.61481520917180
55
[4a-trans]+ PBEh-3c
  Ru  6.11226166281667      4.24451404450179      3.73771945051324
  Ru  5.52911603419312      1.61820310157832      3.02677053656312
  O   3.11411820378244      4.27976039620644      3.74903241584833
  O   5.25320874648600      3.13494518521598      0.43914977622610
  C   4.25075731666304      4.20583404848671      3.72246496852564
  C   5.44359040147213      2.64101457748352      1.44925358592888
  C   6.79133757151004      2.47425407024839      4.51898053285765
  C   6.65476878766067      2.28250106154759      6.03330347379765
  H   6.16440881693791      1.32784007691376      6.25710827808976
  C   5.84069958790963      3.41524148204813      6.55491993408554
  C   5.54637994388863      4.40021812383365      5.72172219766291
  C   7.97969017426493      2.26427722365781      6.78214313721326
  C   9.04274320186279      3.08634379838362      6.42688466209720
  H   8.95377720668230      3.74284773486838      5.57245858455900
  C   10.22051464758077      3.07642299463259      7.15742823148485
  H   11.04034761044461      3.71879455759665      6.86418964719675
  C   10.34948072546868      2.25157827874323      8.26526852365098
  H   11.26751404126894      2.24622261461022      8.83681977717170
  C   9.29146032826819      1.43671431450415      8.63660566470259
  H   9.37823102726405      0.79349470311825      9.50212829788095
  C   8.11732863464631      1.44401651736676      7.89792018118396
  H   7.29597346865038      0.80205483500480      8.19782888888708
  C   7.64528459729650      1.52688213184189      3.81443931217331
  C   8.10934337084228      0.31000438307371      4.42382477866102
  H   8.04261884837518      0.19157015719854      5.49462693096130
  C   8.67119544685745     -0.68468468130351      3.68623478110603
  H   9.03580408110649     -1.57317654329559      4.18472307249910
  C   8.80325289687760     -0.57120344379627      2.28238872868747
  H   9.26115503516160     -1.37200030770067      1.71760790959915
  C   8.40015256388337      0.57011295952027      1.66192050418666
  H   8.55448428753092      0.70598279072078      0.59991129375283
  C   7.82786960244140      1.63524973703531      2.40770219594744
  H   7.85919957927245      2.61017504952391      1.94915932530122
  C   8.21202675022682      4.97275551127793      3.18442250626158
  H   9.12391127892089      4.40800445447922      3.31114374130464
  C   7.60723496819842      5.80505062726804      4.16175053090989
  H   7.97221439819926      5.98374253736351      5.16230752312759
  C   6.45560288674128      6.40044210289684      3.57257663727772
  H   5.80796379401286      7.12570909841807      4.04270612643809
  C   6.35680305473780      5.92546202903099      2.23659490191623
  H   5.60914275148385      6.21465594710174      1.51299238765495
  C   7.45006196035227      5.06054562898137      1.99494004186067
  H   7.68893029729870      4.59893194370682      1.04853960583391
  C   3.84281482608011      0.97717107549714      4.30311116431060
  H   3.47600551924221      1.53978133823116      5.14924061338948
  C   4.83266281559745     -0.03412835941264      4.33584515292035
  H   5.35399740777300     -0.39199224437082      5.21066595110435
  C   5.00546365811146     -0.54125569126834      3.01526171189886
  H   5.70417866593372     -1.31020396683733      2.72021889684101
  C   4.11888941288956      0.14622138472785      2.16506216446036
  H   3.99186616506441     -0.02594101677006      1.10638922364815
  C   3.41334056059540      1.11357599664578      2.95434384898180
  H   2.63005092138038      1.76727680462536      2.60020316428518
  H   5.59951378124320      3.44732524144707      7.61269410120307
  H   5.01517367654907      5.28142558359103      6.07349642536864
55
[4b-cis]+ PBEh-3c
  Ru  7.00680846682151      4.02286794493982      3.53680231946451
  Ru  6.32649951632918      6.66669925384071      3.92590308456627
  O   4.47553848345291      2.46613677964962      3.11280626735755
  O   6.58949213050145      5.65474480063364      1.06463643432339
  C   5.39077428047525      3.12291873985636      3.26479711057351
  C   6.59348787599632      5.39685899239262      2.19224752821373
  C   6.22981485521440      4.92712786125163      5.16685113932817
  C   5.07592140993384      5.67583239921386      5.45744099283268
  C   4.21517273887401      6.37802696980067      4.55032396594086
  C   4.27505615437522      6.14491508471759      3.15471611704042
  H   4.32793041214580      5.10622162529058      2.86121512871255
  C   3.27941554339215      7.35941587123367      5.15418799132295
  C   1.93928636121692      7.29390105556938      4.77730554405041
  H   1.62494369628730      6.58357807887494      4.02378391335221
  C   1.00277883866170      8.12751387677206      5.36422439041161
  H   -0.03430568674247      8.06074631618301      5.06533333931278
  C   1.39322060428967      9.04250198183830      6.33099387716072
  H   0.66254914594209      9.69780940220570      6.78533433187997
  C   2.72294645301225      9.10926471800522      6.71987394253440
  H   3.03231945978282      9.81562174363062      7.47819002937851
  C   3.65825223778648      8.26675835393359      6.14062651510525
  H   4.69138089656970      8.32571409597495      6.46047199162707
  C   3.65259750164048      6.95688555541947      2.09508318637959
  C   3.30733969934115      6.29933632385534      0.91420272775671
  H   3.47520563048879      5.23234123833504      0.82559179652999
  C   2.74636349677216      6.98354612288466     -0.15250261107762
  H   2.48405523532500      6.44874613008523     -1.05511616640623
  C   2.52808507652804      8.34744686377156     -0.06017425388288
  H   2.09313641966858      8.88747372937478     -0.89009526741699
  C   2.87007429093796      9.01838594559429      1.10802577887196
  H   2.69698590536707     10.08302068791099      1.19035307997728
  C   3.42608049907491      8.33412191796487      2.17233621743502
  H   3.66651721408059      8.88037067747852      3.07268340083438
  C   8.13364096242289      2.20587444421664      4.10227434351559
  H   7.70566199282612      1.36272671929437      4.62395862462673
  C   8.22532033631352      2.35600304722527      2.67656548789290
  H   7.85353537654110      1.66075515933706      1.93899884554817
  C   8.92301991715695      3.54618416328471      2.41537321141295
  H   9.16366389507282      3.93557927026840      1.43723516750810
  C   9.28176108007801      4.13844893643336      3.66627762634890
  H   9.87143715131305      5.03297536056747      3.79431554294662
  C   8.82060459719893      3.29191959635739      4.69698279541201
  H   8.95751114703346      3.44913684409126      5.75660356174162
  C   6.85010217204034      8.48318306558866      2.79436071287383
  H   6.42513984020173      8.72248402943496      1.83056632122107
  C   8.03270840494591      7.73248087326019      3.03023157506129
  H   8.67729392682345      7.32220312658117      2.26626231048567
  C   8.25122787529094      7.64657609550332      4.43348797036128
  H   9.08711097880242      7.17509599501561      4.92624314330665
  C   7.19299913182121      8.33820360611326      5.06759408539041
  H   7.07899139406321      8.47408556896741      6.13317297043308
  C   6.32521864059834      8.84936830889315      4.05865213313129
  H   5.44231934650875      9.44461534864833      4.23596305493106
  H   4.95106655505558      5.97382714406893      6.49561996158283
  H   6.81500543434762      4.76482215836522      6.07216471077690
55
[4b-trans]+ PBEh-3c
  Ru  6.55013795290066      3.91671950478203      3.36086283420636
  Ru  6.23780220785769      6.65222575563298      3.83621394062668
  O   6.65955603254384      5.66231194821134      0.93017593149360
  C   6.60401680915709      5.33412279152168      2.03347722289297
  C   6.11365602610165      4.94587309345282      5.06254237559259
  C   4.97820532894672      5.71427448539203      5.38224665971248
  C   4.12305806639812      6.44501416193186      4.48873764614217
  C   4.16239834229150      6.24204178903663      3.08704048314619
  H   4.19654451292061      5.21070114563840      2.76869632228445
  C   3.23099653837977      7.45505020446901      5.11180234135418
  C   1.88369440284668      7.43579069083829      4.75510696193636
  H   1.53389313227039      6.73647772679921      4.00672946208630
  C   0.98560951555307      8.30537753224975      5.34960940388218
  H   -0.05716889667556      8.27552629857188      5.06462585374592
  C   1.42220096102404      9.21173991815420      6.30481414787965
  H   0.72215665063464      9.89626945402366      6.76433034163323
  C   2.75912470691064      9.23335673312929      6.67376818170924
  H   3.10477277313590      9.93384400404987      7.42177626265693
  C   3.65565853878914      8.35444900336101      6.08684910561527
  H   4.69547582315496      8.38110399256545      6.38852468201227
  C   3.56490653208765      7.10353796040893      2.04993122859499
  C   3.20761559797237      6.49410337355031      0.84665526132065
  H   3.35077569521329      5.42672900166673      0.72399357774053
  C   2.67220475142597      7.22223051619469     -0.20371524973871
  H   2.40161257052040      6.72111838776817     -1.12314407331516
  C   2.48901402199137      8.58822233699972     -0.07289464986908
  H   2.07377675245521      9.16397989103360     -0.88872343603571
  C   2.84190438145251      9.21335015896491      1.11675258304849
  H   2.69755092398343     10.27942191632668      1.23015392539074
  C   3.37266130658306      8.48361674975513      2.16416159130958
  H   3.62072685167199      8.99870229424565      3.08028735645834
  C   6.86259215086356      8.43221512881353      2.69039060893735
  H   6.45855331993822      8.69113060012709      1.72285958987303
  C   8.01350963542182      7.63609665169400      2.93632472980902
  H   8.65202246520068      7.20417466185699      2.17899680980423
  C   8.21503433096511      7.53080647169823      4.33715837237630
  H   9.03049723298048      7.02395584779458      4.82972395195264
  C   7.17575910783304      8.26210032602824      4.96527476935004
  H   7.05920366176893      8.40068348854608      6.03038626016033
  C   6.34276427172274      8.82040685857406      3.95045686822660
  H   5.48843508137553      9.45746055571024      4.12143384695747
  C   8.35727375106001      4.07824778124726      3.77242840049099
  O   9.46492021921151      4.13475185973271      4.02393302404032
  H   7.66799733309912      1.20948488737697      2.99971962155853
  C   6.71990211564787      1.72729532594333      2.97668283067503
  C   6.11785637075001      2.29939554806131      1.83527688574072
  H   6.01974385651635      1.57221794624414      5.09627459848949
  H   6.51391039776198      2.28917323927550      0.83131483466492
  C   4.85562745209103      2.83194348893504      2.23749030108087
  H   4.13373132255284      3.29077161480848      1.57832273949208
  C   4.69548433752109      2.61017791000539      3.61643843001110
  H   3.83753138587188      2.88496143121196      4.21136807135117
  C   5.86092835458675      1.93863458858835      4.09349651696636
  H   6.73238640018419      4.75249320954149      5.93781506190831
  H   4.87938263457587      6.01447475745843      6.42310060056900
75
[5a-cis]+ PBEh-3c
  Ru  6.39651725706370      4.50885360489208      3.78826612262683
  Ru  5.69265253220712      1.93713206029962      2.87178746954187
  O   3.42662158749480      4.63930881076593      3.34975147278410
  C   4.54695327897490      4.52379599081821      3.51848236003515
  C   6.91005625622651      2.73186976069062      4.52901941853500
  C   6.71344931950921      2.49759503261921      6.01431757320923
  H   6.29832520705020      1.50729404006748      6.23433795365210
  C   5.85262481625433      3.58742172760060      6.55638165321673
  C   5.63436746518943      4.63110081914261      5.74836085852640
  C   8.11163379352324      2.51806412333790      6.62724903209834
  C   8.75956532038889      3.71794827597305      6.89697306671531
  H   8.23703943586944      4.65191353877885      6.73577298294774
  C   10.04992476946777      3.72629867382222      7.40529402197081
  H   10.53611506456076      4.66832660088276      7.62268434270543
  C   10.71019291976380      2.53254597125238      7.65461698297609
  H   11.71335374001399      2.53823895681556      8.05888038370427
  C   10.06756182166375      1.33052911955935      7.39873706633900
  H   10.56532529327803      0.39313303801756      7.60786041358957
  C   8.77919519353750      1.32666596141967      6.88764552217843
  H   8.28495276158681      0.37954319914994      6.70630103502315
  C   7.68261492720803      1.70420561409115      3.83133054072501
  C   7.21076472010759      0.37071437990544      3.98092005003840
  H   6.56064852311838      0.09751858382837      4.79971552976651
  C   7.84188728591504     -0.69677925417706      3.29620929669518
  H   7.48271064723240     -1.70453707954982      3.45602058088004
  C   8.93591239626023     -0.46219435034519      2.51624067799979
  H   9.44910877838453     -1.28351231022427      2.03409807819312
  C   9.43172336320150      0.85340664555240      2.37433148123521
  H   10.32577292063301      1.02606029981261      1.79037776036638
  C   8.81210070034436      1.90243479915435      2.98331910775154
  H   9.22438080641794      2.89159962916434      2.88297720501802
  C   8.54704376078483      5.21575219706274      3.49217137260271
  H   9.42999754902981      4.71211134447884      3.85556335023397
  C   7.80714015731286      6.16842881497604      4.23474548284363
  H   8.04261556526881      6.49055689035259      5.23614381640450
  C   6.76507837978915      6.66221672090342      3.41142435258527
  H   6.05148223448696      7.42663213166498      3.68073640764958
  C   6.86748319143852      6.00236198635067      2.15425446222356
  H   6.24567723380066      6.19735083015110      1.29287723166630
  C   7.97072770553695      5.11722321030212      2.20091056338175
  H   8.33718570384832      4.51747082544840      1.38216877666729
  H   7.33083556937404      2.49261602219584      0.40660985747090
  C   6.35825863602714      2.16273262419068      0.73377171338914
  C   5.21147818784030      2.96745017843611      0.92433998420568
  H   6.63139037463635     -0.04380292822161      0.92454753410529
  H   5.14957840327473      4.03197609344369      0.76739011823583
  C   4.13646371882264      2.13255027935887      1.32882864550464
  H   3.12167269630781      2.45187300714682      1.51464587452928
  C   4.61147003132529      0.78434405046549      1.34180403216890
  H   4.02550517464440     -0.09796772914700      1.55041973183258
  C   5.97901479231268      0.81460827562416      0.98913351283164
  C   4.44293480624486      1.50623967741393      4.20114033154351
  O   3.59912027683522      1.19154680441889      4.89552433154933
  C   5.40942476589216      3.48700669574109      7.96498077623319
  C   4.56372034553425      3.27260051596217     10.62024186690410
  C   4.68187589213918      2.37799588202951      8.39412158529650
  C   5.71531010661983      4.48088596536828      8.89148324291163
  C   5.29633615157810      4.37537204592959     10.20748817650357
  C   4.25666226979269      2.27338088421939      9.70890463788468
  H   4.42007853166074      1.59577414574859      7.69173910172580
  H   6.28730338490863      5.34467193469553      8.58091258427787
  H   5.54386912855108      5.15720937841179     10.91288773378346
  H   3.68203119590350      1.41150951132290     10.02106750731266
  H   4.23483998347503      3.19161606015351     11.64753394529369
  C   4.80082975373084      5.77566225626848      6.17601174927109
  C   3.17410089694586      7.88552042356152      7.04852678925791
  C   5.33030131856740      7.04657539671099      6.39937102766394
  C   3.43855418651694      5.58299363955811      6.41035862807476
  C   2.63348812434428      6.62617097825761      6.83813794935367
  C   4.52910440892587      8.09001239507191      6.83520732303715
  H   6.39069727524969      7.21973928169036      6.27536228154105
  H   3.01283266004983      4.59673900899887      6.27716346289087
  H   1.58131066686891      6.45101821039099      7.01829828197911
  H   4.96696890184134      9.06233971002888      7.01928994305018
  H   2.54759199951382      8.69926710974499      7.38761788108274
75
[5a-trans]+ PBEh-3c
  Ru  6.14075782823287      4.24361120197311      3.74551246518759
  Ru  5.52877986336164      1.60813274858806      3.07701039855254
  O   3.14337135966901      4.27531139524474      3.59046252845555
  O   5.18466864602792      3.06072939485033      0.45918321655133
  C   4.27800480270403      4.20654534922754      3.66029429056361
  C   5.40002098670670      2.58901376482126      1.47448966815921
  C   6.83520871956150      2.48790579959680      4.52440078731398
  C   6.72603012835524      2.30858591072033      6.03329429579140
  H   6.29150944573843      1.33262502842702      6.27588022825732
  C   5.86134985301763      3.40083236539780      6.57734949461211
  C   5.56826710202495      4.41592401437405      5.76465827822870
  C   8.06374155785753      2.36072077108581      6.75975293701596
  C   9.08639872620047      3.21789030343272      6.37188360049938
  H   8.96115067277255      3.85121538151846      5.50538094913995
  C   10.27205582959548      3.27736742158030      7.08787867194596
  H   11.06054680758800      3.94593787503867      6.76798213605591
  C   10.44867979342224      2.48664982174794      8.21345830110501
  H   11.37254910925810      2.53415721297950      8.77377454507081
  C   9.43003619818971      1.63770746541382      8.61750757563110
  H   9.55104644012066      1.02394863809377      9.50002186756631
  C   8.24850835957021      1.57617252361694      7.89448248560453
  H   7.45255415118351      0.92016103430569      8.22786677568086
  C   7.66746995398442      1.52173077151888      3.81821511722807
  C   8.14761551192747      0.32166365434713      4.44743719928354
  H   8.11381184683012      0.23561033828544      5.52300114565127
  C   8.68854804567158     -0.69360310070534      3.72222613837721
  H   9.06873683678278     -1.56766228024342      4.23453540375890
  C   8.77933005253517     -0.61906318552184      2.31261720867540
  H   9.21974660725594     -1.43612807799267      1.75725702162930
  C   8.36076162056955      0.50622540827533      1.67283424585959
  H   8.48564584331713      0.61232657799055      0.60359266688854
  C   7.81238632243523      1.59296070141806      2.40503754823662
  H   7.83204032697325      2.55515666651564      1.92045790737694
  C   8.22419542737810      4.93731438293480      3.09353320756848
  H   9.13636432554465      4.37185724272252      3.21580123246777
  C   7.65558603485251      5.81648395835646      4.05290284455723
  H   8.06808808925823      6.03680421651513      5.02558493130106
  C   6.49024749440896      6.39655632925179      3.47696747963444
  H   5.85300773962815      7.13611894958849      3.93796098591108
  C   6.34588969701898      5.86237982049960      2.16974519003716
  H   5.57513856478174      6.12456105098465      1.45984862536969
  C   7.42713538304283      4.98166489860211      1.92706436992925
  H   7.63133364109042      4.47902322317419      0.99369208454108
  C   3.86054813712369      1.00876632292324      4.39528174555332
  H   3.49666445917351      1.60288749819777      5.22133961208221
  C   4.85698930301134      0.00556673690652      4.46102827314830
  H   5.38518774459835     -0.31756884755361      5.34512786934688
  C   5.02223783836444     -0.55228106995402      3.16040937235740
  H   5.72495515572516     -1.32724260499097      2.89146885600333
  C   4.12346305200302      0.09353734387660      2.29005226056181
  H   3.98774919147728     -0.12356235632398      1.24084790044710
  C   3.41783279130257      1.08692381674943      3.04616145265587
  H   2.62686113774801      1.72009993649179      2.67238038047806
  C   5.47285085434007      3.32264874625823      8.00410052344846
  C   4.72464471462411      3.12596549045316     10.68819320800713
  C   4.61670393088718      2.31064110057310      8.43302416541113
  C   5.96003324420345      4.22616307735517      8.94265917106330
  C   5.58790901283632      4.12921529074385     10.27407797117058
  C   4.23964010407643      2.21320813472136      9.76325433008222
  H   4.22382317397855      1.59466125686093      7.71830398835989
  H   6.63744237376138      5.00826429029499      8.62733149935492
  H   5.97385956300368      4.84065871824609     10.99178803590302
  H   3.56368961660496      1.42881603945018     10.07719352418931
  H   4.43146020171727      3.05413963748028     11.72691925576426
  C   4.80620391811244      5.58542894840186      6.25529643662286
  C   3.36683915531069      7.77473974429242      7.25158628074816
  C   3.43863534065279      5.48928043258984      6.50968749902079
  C   5.44125077552445      6.79556484951103      6.53596855975950
  C   4.73199167602078      7.87902918709389      7.02941202320788
  C   2.72511273846230      6.57280760438471      6.99726284273313
  H   2.92975468496120      4.54735533246481      6.35137516262531
  H   6.51224372728267      6.88462174343788      6.40250089509456
  H   5.24885821644268      8.80331976252258      7.25160701727173
  H   1.66533710086740      6.47223117016060      7.18993601824701
  H   2.81108331935545      8.61986969782776      7.63436681800823
75
[5b-cis]+ PBEh-3c
  Ru  7.00600611963420      4.03222104301265      3.58766306549823
  Ru  6.35511807427456      6.67532129207136      4.03577674001894
  O   4.47371931751720      2.46003174674582      3.24743861436417
  O   6.50144284156561      5.66448500782945      1.15833835720527
  C   5.38647950661823      3.12685307394621      3.37887924644595
  C   6.54330980853464      5.39525248238056      2.28363638996131
  C   6.24939366482119      4.93430411502683      5.29137895972195
  C   5.08166692577026      5.68497857634474      5.61209728289698
  C   4.25896661140935      6.41059362879912      4.66736078121908
  C   4.30610195663734      6.12895437730173      3.28246413017600
  H   4.34458304784256      5.08023910080554      3.02905854051954
  C   7.00520563815841      4.45619000156957      6.48406413348000
  C   6.49842431421335      3.36321485933578      7.18545649170543
  H   5.56794401516856      2.90691427279290      6.86989504864022
  C   7.16755587744259      2.85797616446238      8.28741772011873
  H   6.75638318006165      2.01228228073394      8.82229430980975
  C   8.35599957476578      3.43678915842033      8.71204336659993
  H   8.87695538624008      3.04517732642288      9.57501232012070
  C   8.86289657608737      4.52998074821363      8.02597784862413
  H   9.78154986065679      4.99817449899918      8.35470689221022
  C   8.19188812249045      5.03410002338340      6.92161025345365
  H   8.58860711302006      5.89475590909331      6.40139024728157
  C   4.73630947872066      5.90163150947448      7.05048227936575
  C   3.54010023397536      5.34056936263898      7.48487544149752
  H   2.90693209780608      4.81116532888932      6.78300768390326
  C   3.14754397256373      5.45415543226817      8.80887559816471
  H   2.21557519721691      5.01031906171779      9.13170482369510
  C   3.94418438224875      6.13982417436910      9.71236520703772
  H   3.63879433117078      6.23283257259902     10.74572546272118
  C   5.13529183876033      6.70685093836251      9.28399007367427
  H   5.76200807774773      7.24388087439547      9.98321942816778
  C   5.53001030420576      6.58523015373883      7.96231608077810
  H   6.46678872360429      7.02521584171534      7.64831395031687
  C   3.30391611902855      7.42911050419770      5.18590402086460
  C   1.96322901717877      7.26416685438599      4.84650447979131
  H   1.66713347181027      6.44515008066119      4.20302839342867
  C   1.00100707676214      8.14062085884909      5.32123194211761
  H   -0.03561357319586      7.99663952410953      5.04883215747843
  C   1.36753178306785      9.19962368627892      6.13653698691182
  H   0.61833314541006      9.88796957542012      6.50344234494159
  C   2.70020249184419      9.37018160745240      6.48373511569452
  H   2.99279912171915     10.18839088642801      7.12782407570975
  C   3.65851680307848      8.48637426387141      6.01820246181232
  H   4.68684515837974      8.62006356818014      6.32244641432001
  C   3.67384638288697      6.90171056951475      2.19818328006148
  C   3.31347000232758      6.19603269851341      1.04981765333723
  H   3.48163142972055      5.12636615155964      1.00219812094744
  C   2.73604295249730      6.83421577253575     -0.03626533810098
  H   2.46285467967352      6.26187104864134     -0.91226288995875
  C   2.51601472850604      8.20045419807708      0.00240338877811
  H   2.06843788753890      8.70507016290943     -0.84298436409740
  C   2.87224438535800      8.91904600255545      1.13729436723606
  H   2.69653864468773      9.98559305136756      1.17937820460054
  C   3.44435190796518      8.28030212822670      2.22118481079061
  H   3.69231016600004      8.86275800679173      3.09607574284847
  C   8.08418376028694      2.07747625027262      3.60105957603891
  H   7.60118129598741      1.12802101313779      3.78189251847409
  C   8.27204917977599      2.69026175199779      2.32137893459987
  H   7.94622930145812      2.30141488578488      1.36890364381970
  C   8.99961256901407      3.87828478090196      2.53633547257207
  H   9.32068347212612      4.56492202528460      1.76670861399017
  C   9.27596186481189      3.99782294347500      3.93118782757143
  H   9.85800993540811      4.77611083015420      4.39903156816627
  C   8.73735094648423      2.86555890807151      4.57694233587636
  H   8.79166634955970      2.64374455041169      5.63131917246069
  C   6.82252959751451      8.43692044576813      2.79394608908179
  H   6.35415362597262      8.62065991982881      1.83816789645523
  C   8.02006030485230      7.70769124322766      3.01769595461458
  H   8.63961732102931      7.26732807166332      2.25026702241225
  C   8.30001721478238      7.70109714139900      4.41006638584233
  H   9.17296661118774      7.27649424262636      4.87885184438731
  C   7.26121521182121      8.41521074959882      5.05316911093749
  H   7.18919596700784      8.61353044517374      6.11222506501400
  C   6.35009940877074      8.86835561655311      4.05577473435121
  H   5.47235210895256      9.47016604628076      4.23351209442623
75
[5b-cis]+ is2 PBEh-3c
  Ru  7.42615356613883      4.07278423711508      3.56886196559174
  Ru  6.81607745292688      6.67319802226104      4.16906186414542
  O   5.19786835037541      2.19127332914857      2.93997799638378
  O   6.92277591368911      5.83019085026399      1.24282029587619
  C   5.89655468743206      3.04695284663739      3.20421752174119
  C   6.93989324706874      5.47891552922148      2.34723443142073
  C   6.62161846508297      4.85785704528807      5.32174849695611
  C   5.52237948407747      5.67224954884784      5.73306614540308
  C   4.77838613861153      6.55968222709679      4.86945455961631
  C   4.70881305489745      6.35505642851236      3.46285593869979
  H   4.43936533173731      7.25679062923427      2.91457416720473
  C   7.34439170843587      4.23138669421162      6.46695526523943
  C   6.78938606561613      3.09035363187396      7.04196409207979
  H   5.85185180971610      2.69997876340817      6.66430066831191
  C   7.42219129243718      2.45148474201537      8.09588033404723
  H   6.97441433266457      1.56859156688993      8.53223087080480
  C   8.61979664488059      2.94305251299082      8.59617810017169
  H   9.11194770646636      2.44566737613410      9.42065039357089
  C   9.17470400246950      4.08364545558329      8.03480836810665
  H   10.10201411862535      4.48272071729457      8.42460321770910
  C   8.54027459163976      4.72125979638064      6.97976149725478
  H   8.97404600972903      5.61720643899907      6.55590749541817
  C   5.23154735606690      5.81427837906447      7.19484224272882
  C   3.99433853563156      5.34881337355298      7.62733585480472
  H   3.29129172722643      4.93453009955181      6.91537027235517
  C   3.64131004288932      5.41135590946118      8.96610974170450
  H   2.67566674423465      5.04159539700438      9.28326777379430
  C   4.52047621359606      5.95169627516527      9.89064551568740
  H   4.24755378113524      6.00391003128010     10.93586574145399
  C   5.75169272478022      6.42958104390970      9.46627728505236
  H   6.44275178654639      6.85710083550241     10.18012146555206
  C   6.10412980091863      6.35885056854017      8.12957433809093
  H   7.06701850607464      6.73915634566678      7.81749155835937
  C   3.97613412035040      7.68567848855990      5.42189021953158
  C   2.68220438240607      7.82716509601072      4.92060014367470
  H   2.31653033312195      7.13964093735978      4.16767755237460
  C   1.83900839205104      8.82398986702653      5.38898737327966
  H   0.83722100057431      8.90904506774521      4.99044305324191
  C   2.28159516296695      9.70429926989374      6.36107526705273
  H   1.62902522136626     10.48494225798331      6.72799555992734
  C   3.57042036412338      9.57903523326870      6.86485355624951
  H   3.92453647867984     10.26266119749520      7.62454867855464
  C   4.40574618391313      8.57837824664427      6.40481477092369
  H   5.39825585317647      8.49590727715482      6.82176209733614
  C   4.02481215599017      5.17483155679936      2.88221796473161
  C   3.93112489048689      5.00637521276141      1.49752874926553
  H   4.46615655302528      5.66962655337208      0.83208298928186
  C   3.13306981318360      4.01418730674159      0.95633950601361
  H   3.08094849547686      3.89864977112581     -0.11788005563486
  C   2.38033112571479      3.18986214363935      1.78158576306493
  H   1.74648754306292      2.42464393160767      1.35460674927556
  C   2.42561581895944      3.37434964434273      3.15406796631704
  H   1.82198150892889      2.75792617140684      3.80662345427331
  C   3.23725643775752      4.35571254160809      3.69638639056725
  H   3.24234550726057      4.49741444163956      4.76840189458847
  C   8.54594076835957      2.13531891733427      3.44270646328400
  H   8.07730805610793      1.16611500779323      3.53502447850783
  C   8.73407071526350      2.85927864985742      2.22353328456530
  H   8.42482990128374      2.54842111756547      1.23732865041776
  C   9.43628630734044      4.03786976256182      2.54816672788675
  H   9.75356216373392      4.79146321500742      1.84239875248743
  C   9.69230394591430      4.04257711892341      3.95161462948119
  H   10.24957086426444      4.78885259137106      4.49477156840796
  C   9.17018542607742      2.84763550066577      4.49012125283358
  H   9.21516847043665      2.53405475438904      5.52123960764281
  C   7.37585330648521      8.45445954084503      2.98728043374106
  H   6.96218668924314      8.68670011267261      2.01761434666971
  C   8.54812944196627      7.68876412265695      3.23565567383459
  H   9.18331416374917      7.25371355029070      2.47828320271720
  C   8.77738597875469      7.64344525524064      4.63444725990097
  H   9.62360166375841      7.19130093326538      5.12641476518829
  C   7.72706078166524      8.36105845377621      5.25624461347396
  H   7.62327354072932      8.53519843261235      6.31662584503644
  C   6.86277404368684      8.86350808961013      4.23883152978959
  H   5.98213723478410      9.46893401126603      4.39628179490505
75
[5b-trans]+ PBEh-3c
  Ru  6.58109868640195      3.97851360486608      3.39251484980325
  Ru  6.24576356214675      6.71607204952538      4.02578679446154
  O   6.63561658882904      5.76215073566040      0.98921211552234
  C   6.60022784493861      5.32782032304617      2.05108136882455
  C   6.10816888611685      4.98525349672997      5.18931827680557
  C   4.94411279945996      5.72916220431071      5.54143781239446
  C   4.13786292118947      6.49162756873105      4.60906433334920
  C   4.20843608163157      6.26322991864800      3.21566397103753
  H   4.25856388489507      5.22734315435407      2.91688904415160
  C   6.86729804311386      4.39012004718247      6.32613813922465
  C   6.26625759553201      3.39194401196636      7.09565063985112
  H   5.25038583516286      3.08394242647642      6.88225597209400
  C   6.93527654746615      2.80636718688813      8.15576822825067
  H   6.44431737294125      2.04038437752415      8.74109190123198
  C   8.22235361556171      3.21158171198006      8.47985444798157
  H   8.74468415528685      2.76063567477258      9.31240572794971
  C   8.82658601839652      4.20964777602550      7.73320746056756
  H   9.82424904850437      4.54591881810076      7.98216350232586
  C   8.15533495250708      4.78969803445054      6.66735235297312
  H   8.63407750490622      5.58364651539176      6.11353424233022
  C   4.62722495586055      5.93182130036061      6.98651753485785
  C   3.39813535036152      5.46222850267028      7.43702241530089
  H   2.70334958587512      5.01043798109368      6.73896538857445
  C   3.04787440932180      5.57348111124372      8.77298410729047
  H   2.08916081258565      5.20221603654744      9.10889561445254
  C   3.92144767012211      6.16516449752193      9.67225461292616
  H   3.64927098856039      6.25615951044923     10.71502546900892
  C   5.14630539716071      6.64158657952910      9.22779519352720
  H   5.83336045537673      7.10315614545708      9.92408191395386
  C   5.49835354141795      6.52149688910027      7.89419116317442
  H   6.46282248097509      6.88432848989505      7.56486066815846
  C   3.20662842187386      7.52157192974394      5.14629249464101
  C   1.86500389741466      7.40207216943744      4.79225025800696
  H   1.55441015944389      6.60842979348860      4.12409208251573
  C   0.92253114007746      8.29314527722110      5.27905063192931
  H   -0.11523005290141      8.18531127446468      4.99427184141716
  C   1.31172638269253      9.32174499013989      6.12259412951488
  H   0.57873400903877     10.02160112543622      6.50040695292389
  C   2.64608356510246      9.44882959461437      6.48194470517898
  H   2.95526407303314     10.24513469439773      7.14544492710505
  C   3.58462902996220      8.55064566815887      6.00319362937364
  H   4.61524838843052      8.65061138749549      6.31311418058936
  C   3.63106042509075      7.09262524731434      2.14110756038450
  C   3.33656454472405      6.44698364229785      0.93908615513223
  H   3.50984153686777      5.38056347041392      0.84813928376801
  C   2.82858054668610      7.13696607606760     -0.14991246160625
  H   2.60891488731187      6.60805473254451     -1.06739266389555
  C   2.60912481115671      8.50095865367397     -0.06070207273061
  H   2.21618659644518      9.04754789515160     -0.90709123800571
  C   2.89632605014422      9.16136069955884      1.12735190228935
  H   2.72161734833948     10.22573169971307      1.21021950003045
  C   3.39923925272709      8.46968017010192      2.21370862366812
  H   3.59379205898270      9.01131233185296      3.12695391481879
  C   6.80019238462904      8.44514508480171      2.76746986785547
  H   6.36594890850457      8.63917888974647      1.79778048766610
  C   7.97930703559298      7.69993680343640      3.02782100277037
  H   8.61699773044134      7.24849311908649      2.28139119212487
  C   8.21540620917838      7.68176542675474      4.42469971430629
  H   9.07343127303714      7.24973710486270      4.91422429050806
  C   7.16483864326817      8.41104627030563      5.03961079256345
  H   7.06776060576715      8.61672252572857      6.09537234441456
  C   6.29757806870881      8.88982823204255      4.01458365864055
  H   5.43064631843806      9.51381508298072      4.16607018178183
  C   8.40665692096083      4.20276420874905      3.67303546906465
  O   9.53743901474852      4.27753614207057      3.76170840434991
  H   7.81836916172803      1.43614172868070      2.54308522334496
  C   6.85325887426437      1.84620219619198      2.80295647696062
  C   5.92375798974998      2.41097543656248      1.90483289193366
  H   6.74459089769443      1.50862706427830      5.01638675993222
  H   6.05433984629269      2.51202465301316      0.83751757324694
  C   4.76160756376495      2.77933847525351      2.64765106378635
  H   3.84311469136141      3.16716199613043      2.23442425869462
  C   4.98769736479670      2.44416914916856      3.99855193298582
  H   4.28384643273212      2.58289134765103      4.80473607309107
  C   6.28794539908927      1.88572585871493      4.11372974057149
67
[3a-cis]+ C-PCM/PBEh-3c
  Ru  6.26288251183251      4.50771924067985      3.83688528520106
  Ru  5.57017581953889      1.93412413029536      2.93936210018968
  O   3.29574156567095      4.55420846199967      3.34487187226966
  O   3.76473493587728      6.03393963714626      6.02660690030354
  O   5.77007410303157      6.73452948194162      6.73046155353548
  O   5.67544355069016      2.43890241587185      8.66719896111861
  O   4.85596990276184      4.50880185405713      8.48543145064277
  C   4.41488324448422      4.44212690331798      3.53338983241927
  C   6.82547288535280      2.70239279075223      4.52921919769092
  C   6.68100260951048      2.45076097354003      6.02525585541518
  H   6.22747844726860      1.47922628828282      6.24229563799170
  C   5.87657822476115      3.56574546121387      6.60182488841422
  C   5.65572670935010      4.61002283057266      5.79680632584460
  C   4.93941332136961      5.83949737915404      6.21514066698375
  C   5.21673334425792      7.98923294656192      7.12909777554856
  H   4.79231900196043      8.52474424436835      6.27986120866900
  H   6.04264032997892      8.56181926599772      7.54014475047066
  H   4.44954194183960      7.85911749105138      7.89189112079653
  C   5.47170255110335      3.43427821373581      8.01335732485735
  C   4.39904813891078      4.47436852645153      9.83564647553262
  H   3.66696253719268      3.68157861740305      9.98816070913689
  H   3.93006034300917      5.43731870469090     10.01471917342571
  H   5.22587365195852      4.33882234994214     10.53235975465618
  C   8.08521964385661      2.41460630398163      6.61562677029525
  C   8.84339279369482      3.57571055139338      6.73180525451839
  H   8.41878023534325      4.53068271674900      6.44965477997081
  C   10.13937984783611      3.52644961329950      7.22696954358400
  H   10.71526108379034      4.43899312623935      7.31172768870663
  C   10.69241041625570      2.31474720163360      7.61838662834933
  H   11.70133385716402      2.27665720124395      8.00789588836825
  C   9.93905514765309      1.15330341797440      7.51374600886057
  H   10.35572849605020      0.20485998522482      7.82728385919774
  C   8.64544404635732      1.20525528234971      7.01411473065436
  H   8.06386773295027      0.29352948181207      6.94577983681046
  C   7.60746956005706      1.68015083936221      3.82355718577302
  C   7.28236239593041      0.32055290621956      4.08359878862476
  H   6.61386855802696      0.04746378821212      4.88667958754656
  C   7.95254282639026     -0.72172621787202      3.42728865471878
  H   7.68165149632593     -1.74435178822731      3.65064319078911
  C   8.97665689383649     -0.43747278480965      2.55943261560602
  H   9.52414530977130     -1.24043971714802      2.08369100997123
  C   9.32950903862713      0.89776070410125      2.29552967484059
  H   10.14623568314448      1.11482843577192      1.62063979443272
  C   8.64682517854294      1.92619800621369      2.88250658203480
  H   8.93240804035684      2.93956287867132      2.66203356300948
  C   8.36392783518018      5.26503839137099      3.39790961415528
  H   9.28216690662273      4.78380100472716      3.70060691828045
  C   7.65195797520688      6.21125447858963      4.17684827829854
  H   7.93126121790463      6.55056553042546      5.16258507519033
  C   6.54070303889045      6.66287205257425      3.41765244818454
  H   5.83275631511887      7.42449201236759      3.71023587018554
  C   6.57652734158810      5.98625327916436      2.16363432126223
  H   5.88358825683101      6.13744990962584      1.34812191788048
  C   7.70246040094632      5.12948877100047      2.14786753586038
  H   8.02832327040498      4.52963728507087      1.31196712766846
  H   7.15468354044853      2.37580377245221      0.41889665407928
  C   6.19288439566766      2.05224764223443      0.78438277781381
  C   5.04322283894309      2.85187279361772      0.94494959905723
  H   6.49300516584597     -0.14411720981363      1.10799645419943
  H   4.97245636144471      3.90839704286056      0.73711115466706
  C   3.98362450654255      2.03220780115616      1.42609662750969
  H   2.96751834698721      2.34746292669794      1.61109772883324
  C   4.47226396148563      0.69008896741829      1.50418412679623
  H   3.90116178463067     -0.18329672270249      1.78305528961958
  C   5.83438347550555      0.71280634933917      1.13425986802212
  C   4.38551061974103      1.42329719247400      4.30352274095033
  O   3.57185649038813      1.07137158792358      5.01720741370769
67
[3a-trans]+ C-PCM/PBEh-3c
  Ru  6.18153986466731      4.27379475195926      3.86119476674719
  Ru  5.48218571912956      1.67916598433753      3.12255335480185
  O   3.20693899269416      4.36416738264859      3.42444426763477
  O   5.29808840949709      3.06106579535346      0.44654629411118
  O   3.73916400747571      5.81206532332684      6.07498869368711
  O   5.75590216746124      6.52363868174376      6.73574496560874
  O   5.57391961586998      2.23047326194666      8.70267895849042
  O   4.86214647702141      4.33826723954722      8.51818174637426
  C   4.32429305294628      4.24304076553383      3.61178010786370
  C   5.44831291088696      2.59800691801880      1.47550600030769
  C   6.82753033392459      2.46171935523682      4.58827281404962
  C   6.73058031096908      2.26058645524294      6.10178170089697
  H   6.28493466950757      1.29241795367287      6.33856760260491
  C   5.89140035074196      3.36764526846719      6.65359681986363
  C   5.63523404289899      4.39044139480366      5.83455941753103
  C   4.91694869548545      5.62077456792134      6.24778254585425
  C   5.20898780663758      7.78690285081235      7.11722350892188
  H   4.78009955507956      8.30833298973922      6.26129632469773
  H   6.03967323013381      8.36405614440552      7.51173864264678
  H   4.44692343911977      7.67197536535285      7.88736917582309
  C   5.44459924436029      3.24168791872750      8.05472034671812
  C   4.32676414482200      4.30169413513942      9.83905922950215
  H   3.55213052391034      3.54092069169779      9.93388042840260
  H   3.89135122741376      5.28181366617175     10.00962948295386
  H   5.10474249157630      4.11677368328707     10.57917608316054
  C   8.09638454766877      2.28689578761929      6.77994174906042
  C   8.97471625747489      3.34802381849336      6.58830644234266
  H   8.69334394502030      4.17162729894494      5.94874934178890
  C   10.20880099541915      3.37421344303297      7.22198706779148
  H   10.87890728904780      4.20795106063737      7.05632085790822
  C   10.57946372593177      2.34047047552598      8.07084480040917
  H   11.54038915698768      2.36048377199926      8.56810925751475
  C   9.70441688802815      1.28406763235377      8.28258712410418
  H   9.97696174983718      0.47669084861659      8.94997504024855
  C   8.47281648775274      1.26161409739116      7.64330697857579
  H   7.79443951704003      0.43493588257481      7.81880828330414
  C   7.61808931013527      1.47920312665768      3.85654109490536
  C   8.00195578784379      0.21983880071224      4.43222254814212
  H   7.86865237051872      0.04650895891882      5.48766931990603
  C   8.53226215616367     -0.77720482039108      3.67252504466470
  H   8.82383203917080     -1.70586035415969      4.14521857623596
  C   8.69711941271323     -0.62395711714042      2.27729829487388
  H   9.12063105191242     -1.43052996623404      1.69384012570436
  C   8.34801014199484      0.55186576682492      1.68479815069560
  H   8.51056823551766      0.71347664206282      0.62780810134503
  C   7.82121262109511      1.61569541431475      2.45875975116790
  H   7.87079708549730      2.59688935540187      2.02052946710906
  C   8.27774902595308      4.96644204029716      3.27641025902193
  H   9.18338990408646      4.40521620426125      3.45594798254741
  C   7.67251797870277      5.87759550435892      4.18102188352831
  H   8.04329261090172      6.14300451661197      5.15949588630433
  C   6.52152428588145      6.42640298043845      3.54891808254831
  H   5.87554183165658      7.19458519079991      3.94703540903811
  C   6.42833498682433      5.85042818573269      2.25276245785983
  H   5.67844708931585      6.08205484704245      1.50984954422678
  C   7.51961101140591      4.96739990869260      2.07816445115174
  H   7.76759678053488      4.44720549722904      1.16505525858321
  C   3.72784770976668      1.15171965928405      4.36060138916091
  H   3.32228592547169      1.77509001393991      5.14447713696575
  C   4.69597544646294      0.13291904100624      4.52410569777984
  H   5.15242895779568     -0.17293674491302      5.45308910203388
  C   4.93661142485497     -0.46460722185388      3.25281162008569
  H   5.63706506596633     -1.26236099170707      3.05097115493587
  C   4.10643695526562      0.16661449794818      2.30451171980809
  H   4.03740933005871     -0.08043350309568      1.25503712746280
  C   3.37159601592602      1.19360273134769      2.98277419986334
  H   2.62030260616520      1.82795717332694      2.53570494004055
67
[3b-cis]+ C-PCM/PBEh-3c
  Ru  7.07832908303612      4.40209941640156      3.29546719916154
  Ru  6.34857107991493      7.00366110448427      3.82444432473549
  O   4.57495245081838      2.82218551136391      2.77810023478389
  O   6.69767433999307      6.15385140376820      0.91649956846246
  C   5.47723270917681      3.48752585390685      2.97032594766687
  C   6.67543116836535      5.83860587642627      2.03189714672636
  C   6.22374451680787      5.22281877960139      4.96300860483166
  C   5.01520826107110      5.91535204566417      5.22749364433200
  C   4.21346204584407      6.65955908829820      4.29463788739957
  C   4.36372873534722      6.49924230357702      2.89614030827267
  H   4.42728651337691      5.47868013655834      2.54625290922016
  C   3.17783116924705      7.58169966400603      4.83868320203987
  C   1.86361690553898      7.33126019463616      4.44401403670432
  H   1.65574501339104      6.52365477611860      3.75318236599625
  C   0.82304773554846      8.10475121848581      4.93036670623688
  H   -0.19147338005086      7.89666192768858      4.61733588779040
  C   1.08308499402053      9.14563305344335      5.81237098736399
  H   0.27180906219478      9.75605713361871      6.18648113934382
  C   2.38703729381944      9.39962046667365      6.21094252001104
  H   2.59947222925928     10.21020251952864      6.89528425776360
  C   3.42972717482199      8.61843136956685      5.73206056353595
  H   4.43721190956924      8.84115888254176      6.05400416349337
  C   3.76846171343008      7.36999760925499      1.86492714028673
  C   3.43145831140964      6.77405237719132      0.64849767108988
  H   3.58559401013277      5.70966577076846      0.51541960564575
  C   2.89995820710347      7.51933743528819     -0.39414794280407
  H   2.64587879748568      7.03241776427898     -1.32643701209089
  C   2.70252012038353      8.88277865345731     -0.24105980184579
  H   2.29469016184772      9.47068474886927     -1.05279118305485
  C   3.03535291943502      9.49050873830549      0.96446501669118
  H   2.88607561634185     10.55433244668252      1.09527054191715
  C   3.56040800760423      8.74510897282690      2.00515576334314
  H   3.80418711955702      9.24902996803150      2.92847932998447
  C   8.18452475839746      2.48444817071345      3.28879467275683
  H   7.71114863817898      1.52166095124702      3.41799945756858
  C   8.41751191578764      3.14221187080481      2.04040515320873
  H   8.14093325630189      2.77694091396519      1.06293653564928
  C   9.10721301689353      4.34133238875574      2.32527319492749
  H   9.43729674680060      5.07049887339095      1.59903235239688
  C   9.31639093740389      4.42696479171717      3.73339667076560
  H   9.84819083999363      5.21288960396004      4.24659227349061
  C   8.76833610366976      3.26364065909217      4.31987093044341
  H   8.80183564194616      2.98617114834287      5.36232911035694
  C   6.95879387867649      8.86385598118928      2.80842795713080
  H   6.59658397789701      9.15469724764079      1.83348700272790
  C   8.11792440886523      8.08647738734378      3.07683194252925
  H   8.80099420881832      7.69142216837124      2.33814559033715
  C   8.24877385027852      7.93149017627084      4.48335829581778
  H   9.04339206921911      7.41199161604018      4.99339244853639
  C   7.16411686616440      8.60777731985881      5.08936502306802
  H   6.97626183767899      8.68120472199486      6.15081712444161
  C   6.36705982029491      9.18340958275994      4.05490086668319
  H   5.49440563687363      9.80139939041437      4.20124078347866
  C   4.67014996282163      6.11162509675674      6.68845619777190
  O   5.34170126424195      6.71395442882190      7.48301522940482
  O   3.55662124610322      5.46981164619283      6.95348682255089
  C   3.06635658818832      5.52087481612246      8.29859784586056
  H   2.84373905901740      6.54650138503881      8.59044747732876
  H   3.78598582899609      5.08969320544969      8.99304485946185
  H   2.15453771941925      4.93262790330047      8.30262208026265
  C   6.92120909649075      4.76896477449765      6.20902103603723
  O   6.50433923711445      3.83569942531759      6.85032456866819
  O   8.00511494796764      5.45887106252808      6.49960566954334
  C   8.70870158572126      5.10820481438272      7.69619958280339
  H   9.07621373618178      4.08317272576017      7.65798911926218
  H   8.07358053748489      5.23251108939970      8.57235711135634
  H   9.54826878426729      5.79346545124292      7.75463727833687
67
[3b-trans]+ C-PCM/PBEh-3c
  Ru  6.80241444198387      4.41954639214641      2.82914104897697
  Ru  6.22368041148462      7.09675958566079      3.39390805126289
  O   6.54165080980969      6.15938154434676      0.40652288452990
  C   6.60732755274998      5.78544803542281      1.49365612654055
  C   6.38448321281580      5.41231794895660      4.58453153043105
  C   5.16988547489132      6.01436435941802      5.00166283858325
  C   4.19625437153977      6.64636585707239      4.14863462968048
  C   4.18125344071597      6.43665930457123      2.74968554258784
  H   4.30937643977131      5.41536904590063      2.42534644716888
  C   3.19071058234878      7.54195181884520      4.78706400371168
  C   1.85206964527872      7.19069764236262      4.61690743406913
  H   1.59553779549323      6.32690683553355      4.01598766003945
  C   0.84669824695051      7.93157873208546      5.21595652205674
  H   -0.18700811284856      7.64356535988459      5.07759589377093
  C   1.16548474457325      9.04187743221117      5.98721165849809
  H   0.38104119604392      9.62619020637308      6.44981716965473
  C   2.49452779959586      9.39825628185122      6.16070858917119
  H   2.75293861090397     10.26334668017745      6.75690791123063
  C   3.50304982262682      8.65036162897582      5.56854679351455
  H   4.52942079223335      8.95392028801336      5.71774668903806
  C   3.37183778172516      7.18805341447789      1.77315472305650
  C   2.91494854786821      6.47811667388787      0.66057863776800
  H   3.16082975939459      5.42676593195383      0.56146505348418
  C   2.14591189130858      7.08959791027013     -0.31818459978918
  H   1.79901280881803      6.51416831071018     -1.16648515101647
  C   1.82619205700321      8.43412475487012     -0.20688436135855
  H   1.22772494500468      8.91845635272290     -0.96720653306373
  C   2.28404951090724      9.15698749733719      0.88892532960256
  H   2.04340670592983     10.20792165665820      0.98236953714316
  C   3.04818838889362      8.54403499101330      1.86711908019942
  H   3.38829087342183      9.13338424336050      2.70583563602865
  C   6.64448198084560      8.88663222136681      2.16827796236047
  H   6.18878242997365      9.09117224397955      1.21059022938350
  C   7.87100994404089      8.19890481685797      2.38810272512961
  H   8.51283734305306      7.79057385391243      1.62007132071933
  C   8.13235201558942      8.15668290737453      3.77937391084466
  H   8.99236990627793      7.71207971667331      4.25407936327522
  C   7.05909556818346      8.81693096296958      4.43175029911202
  H   6.96642810733983      8.96856893832750      5.49737696921277
  C   6.14626521083618      9.27676582908283      3.43530754748017
  H   5.25542125701243      9.85879811341198      3.61666016986498
  C   8.64063736663535      4.78201365075038      2.93426352515229
  O   9.76769003635787      4.92241573535677      2.91666999196873
  H   8.07135980542850      1.78162576206144      3.17095980091269
  C   7.12898712488398      2.22142379109155      2.87667147756239
  C   6.75679852855002      2.59095255531294      1.54967947693415
  H   6.01383636364259      2.32714444696530      4.80092275873981
  H   7.35496148932991      2.45863623369159      0.66094869877413
  C   5.42338711137903      3.07966645583290      1.60384581882603
  H   4.84530110884823      3.42636522125874      0.75851057845221
  C   4.98826981034609      3.05478312447451      2.94667357338699
  H   4.01320278083434      3.34254164628259      3.31156195977022
  C   6.04657912528101      2.51193374812985      3.73822684430123
  C   5.02357060995183      6.28735975223243      6.48077872318587
  C   7.37533747961116      5.09517863706647      5.66149011689807
  O   8.49951343397324      5.52069227926686      5.71661779211913
  O   5.78764184364121      6.94277842531972      7.13840333906111
  O   3.96323146604963      5.66024167662677      6.93596874562780
  O   6.86206845485262      4.22766234108468      6.52180335726187
  C   7.67658546443733      3.82906208975189      7.62788576920910
  H   7.07348645166682      3.13386422730781      8.20342670472096
  H   7.93866375542075      4.68565229215032      8.24771381060955
  H   8.58528944580460      3.33190920509728      7.29075271100204
  C   3.64315253287320      5.82607541382425      8.32180588723936
  H   4.44678553602615      5.45790422543551      8.95822088714196
  H   2.74537182942190      5.24020459254367      8.49009248232422
  H   3.44656873236191      6.87311815005442      8.55015389486297
55
[4a-cis]+ C-PCM/PBEh-3c
  Ru  6.23917567661742      4.48230418476934      3.75218212521357
  Ru  5.60231225333257      1.86244301085433      2.94981474726531
  O   3.24476283412534      4.47436948338335      3.70899628016164
  C   4.38478456936801      4.40466752260834      3.69573334807342
  C   6.83894047561907      2.73456658646192      4.52582440868627
  C   6.68983088029539      2.51478333215619      6.03434816101127
  H   6.19839787484834      1.56540096047617      6.27477136052450
  C   5.92722831411269      3.67419076948546      6.57000324489656
  C   5.68212244921971      4.67444780117306      5.73218214152211
  C   8.08890560186114      2.43907190955656      6.62852389275957
  C   8.90653491946241      3.56601135193864      6.67146161290265
  H   8.52524540414773      4.51909336735210      6.32648287835654
  C   10.20112064466444      3.48207982574026      7.16376821509751
  H   10.82493483220895      4.36649269036847      7.18707028900897
  C   10.69412644779736      2.27072116495441      7.63194885878116
  H   11.70265161663722      2.20595105950728      8.01917727759066
  C   9.88172736959626      1.14583409760864      7.60634633992330
  H   10.25204903924487      0.19922639264106      7.97848835376224
  C   8.58951832264452      1.23139812211705      7.10453910968812
  H   7.96363067370164      0.34638236753105      7.09057023480052
  C   7.64301364172417      1.72746460663231      3.83209462492300
  C   7.26356577773365      0.37433482184352      4.04956587415731
  H   6.64598642623419      0.09237710678908      4.89025997817698
  C   7.92116481509844     -0.67517529400078      3.36827729636070
  H   7.62210910662569     -1.69520473617829      3.56813702192576
  C   8.96119551021368     -0.40119576994503      2.52610400911413
  H   9.49218120121561     -1.20609276004158      2.03523494737046
  C   9.36843873314534      0.93442146977637      2.31727402855173
  H   10.21202737598676      1.14174401365243      1.67253511363565
  C   8.71514278391060      1.96669233266509      2.92323048909331
  H   9.05116743310884      2.97607657772770      2.75734575405872
  C   8.31686241755468      5.33013666235378      3.32631961092575
  H   9.25119200568362      4.90587758217711      3.66234693020396
  C   7.53678101821741      6.26225772857040      4.05837245925251
  H   7.76547937881862      6.64120135666410      5.04357679022700
  C   6.42741108365690      6.63376655287818      3.25772191117735
  H   5.67026346491896      7.35777761871849      3.52056798259086
  C   6.52412291358021      5.91948521130565      2.02865786902742
  H   5.85022518572457      6.01793026823591      1.19026717562482
  C   7.69369399828891      5.12265575428002      2.06835632553173
  H   8.06857275236190      4.50558155506711      1.26595103037336
  H   7.14413254972419      2.37931676792587      0.41590720750084
  C   6.19146365969327      2.03421246011838      0.78533751111297
  C   5.03096818516199      2.81591129984294      0.98247330841151
  H   6.52558470790257     -0.16156033095122      1.04487359148271
  H   4.93295487686617      3.87172207942889      0.78859525452386
  C   3.99260431818763      1.97021147802016      1.45920555062530
  H   2.97640093855249      2.26956924982774      1.66947089095763
  C   4.50125874876761      0.63357620409054      1.50004773046406
  H   3.94620877249568     -0.25416111732150      1.76502348878630
  C   5.85581299243686      0.68452493246387      1.10277581981703
  C   4.42094543481196      1.37575410730683      4.31401150944259
  O   3.60937485812282      1.02826547730678      5.03481457827637
  H   5.17641232037886      5.57448040281093      6.07663040984135
  H   5.67105241358952      3.70325932927435      7.62487604642881
55
[4a-trans]+ C-PCM/PBEh-3c
  Ru  6.11438697333271      4.24937411650408      3.75245982815519
  Ru  5.53179540625977      1.62671987973408      3.03080174558115
  O   3.12003406438114      4.29272819791372      3.75696278215189
  O   5.24586581163513      3.10941153448550      0.42458278054301
  C   4.25799009118071      4.20729813061906      3.72810466846485
  C   5.44314135550212      2.62826985370380      1.44026386255905
  C   6.78864670516431      2.47522117861660      4.53096495406459
  C   6.65120037983240      2.28205395332377      6.04515447321631
  H   6.15304502822482      1.33409320945178      6.27428551787768
  C   5.85206722514287      3.42563419567657      6.57031541944175
  C   5.56681780928133      4.41469998608070      5.73629424974456
  C   7.97990716968537      2.25928541461441      6.78705589444722
  C   9.03890658565297      3.09015489125609      6.43329674235957
  H   8.94681995769993      3.75180067151694      5.58283168561687
  C   10.22124489744296      3.08004842737408      7.15933171363232
  H   11.03607067187199      3.72882390089039      6.86446445919458
  C   10.35996720579176      2.24643474938005      8.26146868687218
  H   11.28178198847983      2.23970632431310      8.82829744290843
  C   9.30628696216418      1.42173362433935      8.62970993188527
  H   9.40092543303564      0.76781423312956      9.48721016129634
  C   8.12747758491523      1.42960734993939      7.89596832334560
  H   7.31248385803192      0.77559408194498      8.18574561082919
  C   7.64063508377681      1.52575394046615      3.82695380811837
  C   8.07930513021604      0.29591331281977      4.43040527138237
  H   7.96017235972602      0.14896887818517      5.49301626517246
  C   8.64862857453811     -0.69482311005404      3.69260899454477
  H   8.97995564981561     -1.59964042089183      4.18526832322009
  C   8.81231105324832     -0.56371973870076      2.29335591247543
  H   9.27032740286617     -1.36408825431641      1.72763103064565
  C   8.42368033221674      0.58620227138057      1.67803213464171
  H   8.59054972961076      0.73395919497453      0.61947511870850
  C   7.84486075013530      1.64645637608282      2.42527783201274
  H   7.87734819580182      2.62184059821250      1.96925966165652
  C   8.20661073495449      4.98051919253169      3.16393268346324
  H   9.12205756766452      4.41943307415042      3.28377736069690
  C   7.61100768269725      5.82002190436706      4.14140742696532
  H   7.99464948944867      6.01396330431269      5.13224989766990
  C   6.44651539998357      6.40396152879548      3.56411488199871
  H   5.79691694249045      7.12473985333843      4.03890088483838
  C   6.33121378092751      5.91387902298624      2.23427848832137
  H   5.56683190648273      6.18709093813308      1.52156586221938
  C   7.42679096258804      5.05177216263025      1.98468267586496
  H   7.65445232722164      4.57349791593067      1.04347042645626
  C   3.83548722150049      0.97847695217971      4.29054754611913
  H   3.45744264345828      1.53772748838350      5.13392462789691
  C   4.82936440822425     -0.02884945892485      4.33593952352433
  H   5.34158439018914     -0.38348884118694      5.21815029016964
  C   5.02076540584025     -0.53344500453163      3.01619704757753
  H   5.72551526347640     -1.30037912951545      2.72907003304830
  C   4.14159796444032      0.15116695712088      2.15473013898501
  H   4.03165923126181     -0.01758988837746      1.09334852285247
  C   3.42142893506085      1.11485117797560      2.93621520627263
  H   2.64361717798355      1.76788266920585      2.56872170621597
  H   5.60435609521336      3.45151578072604      7.62768775340674
  H   5.04141504223110      5.30048344680205      6.08737772867044
55
[4b-cis]+ C-PCM/PBEh-3c
  Ru  7.00737605849579      4.03269392277502      3.52473764587185
  Ru  6.33310035319544      6.67028441954208      3.91297616404448
  O   4.49359248675743      2.45902549145797      3.08222382795270
  O   6.59318413580503      5.66420181960574      1.05114580253362
  C   5.40366542091394      3.12634029911405      3.24066057936612
  C   6.60460576469348      5.40961452603740      2.18363131845807
  C   6.23600682350524      4.93388781589997      5.15714489151082
  C   5.08675176048895      5.69029784803941      5.45140417422752
  C   4.22855732211169      6.38918877598405      4.54095778494275
  C   4.29038929768460      6.15144952481341      3.14564468179391
  H   4.33517023405470      5.11259858021211      2.85124318826558
  C   3.28079400170635      7.36479775414670      5.13881745495980
  C   1.93955726928112      7.27310570339291      4.76838209386502
  H   1.63411042270726      6.54498127560306      4.02772529001370
  C   0.99019511035460      8.09935712687335      5.34781081471579
  H   -0.04711678354871      8.01233250999056      5.05274966130029
  C   1.36998214545967      9.03305233343308      6.30287154058944
  H   0.63080695323645      9.68396175148961      6.75105082514500
  C   2.70101028231720      9.12360409411584      6.68528967452776
  H   3.00488686786838      9.84477523584165      7.43237749676872
  C   3.64948392781669      8.28888309949015      6.11300560421867
  H   4.68155379441833      8.36989077885729      6.42914437438475
  C   3.64585934589876      6.96029315640545      2.09435811270684
  C   3.23902269722249      6.29057174729343      0.93887102732474
  H   3.38361677183513      5.21882065182007      0.86580185655769
  C   2.64788583637169      6.96942722842017     -0.11667497991798
  H   2.33955709758396      6.42421797002639     -0.99914614361042
  C   2.45890216731319      8.34046639133841     -0.03952907389939
  H   2.00200670719398      8.87671028571694     -0.86081871863869
  C   2.86452152135954      9.02209012199179      1.10267449160182
  H   2.72377623287912     10.09279975122352      1.17303145007904
  C   3.45199358410927      8.34311620453051      2.15574567919972
  H   3.75401844159524      8.90393239097503      3.02830710922589
  C   8.12813228520473      2.21728692366486      4.09189911905025
  H   7.68708452431719      1.37322410945374      4.60159485644626
  C   8.23703384905881      2.37781252112208      2.66737540462945
  H   7.86921259314005      1.68961743738113      1.92092567036560
  C   8.93640054454244      3.57225133728984      2.42439480674721
  H   9.18723480386567      3.97555080008064      1.45426885991987
  C   9.27994294883245      4.15509290521909      3.68469356961017
  H   9.85826849197885      5.05532689260556      3.82607043274271
  C   8.80688938928868      3.30054167699907      4.70374334716521
  H   8.91965155962317      3.45843355474442      5.76637869985475
  C   6.92590639293572      8.48795074644175      2.81455307639328
  H   6.53379026133731      8.75662075108099      1.84477545565248
  C   8.08400187244189      7.70207250505914      3.06397019599388
  H   8.73438662972843      7.27684367801882      2.31249572539283
  C   8.26842634011161      7.59229405111668      4.47049414962823
  H   9.07543778764797      7.08041837246970      4.97199797297550
  C   7.21611736051903      8.30434337809651      5.09252575384293
  H   7.07647541732767      8.41971024238990      6.15797348320831
  C   6.38334521220300      8.85304139229502      4.07275206715499
  H   5.51704968642817      9.47575242070063      4.23889331561136
  H   4.97703728381938      5.99829588773234      6.48845168442414
  H   6.83041571296118      4.78014782958019      6.05751465310456
55
[4b-trans]+ C-PCM/PBEh-3c
  Ru  6.56148285310437      3.94477385725746      3.31640531157540
  Ru  6.25731698699996      6.66528917678054      3.80343649288875
  O   6.63752267621974      5.70308890413206      0.89787937767306
  C   6.58981465581360      5.37630664553772      2.00691014395731
  C   6.17230488411991      4.96037709083930      5.03064271087564
  C   5.03259548065438      5.71745121435413      5.36799031056654
  C   4.15863623358678      6.43681551380976      4.48422995680012
  C   4.18022862815255      6.24665866116524      3.07925731977865
  H   4.20378781827012      5.22064838329807      2.74453041755862
  C   3.25179930258972      7.42795432551883      5.12055276795078
  C   1.89863661382057      7.36881884886462      4.78782461175225
  H   1.55576008953600      6.65081268470496      4.05351705647661
  C   0.98560806622021      8.21727620683677      5.39292256208107
  H   -0.06124629520926      8.15639142118800      5.12602235824623
  C   1.41370239927892      9.14166196128900      6.33656560922340
  H   0.70295191052679      9.81065376939578      6.80386706045459
  C   2.75686726590051      9.20068768527961      6.68166228324227
  H   3.09832189727990      9.91556216539210      7.41848182705296
  C   3.66873961062691      8.34325132089708      6.08370606930042
  H   4.71193552376630      8.40210032124647      6.36642363715135
  C   3.54193601163764      7.11264184517545      2.06864999113251
  C   3.11197558618446      6.49818469705044      0.89042792087533
  H   3.23525710594448      5.42747577905485      0.77305170547764
  C   2.52797056242478      7.22894916503824     -0.13411799439473
  H   2.20120357895649      6.72496538702952     -1.03433165025299
  C   2.36782566785554      8.59960046575915     -0.00285925331652
  H   1.91622725077343      9.17653691896112     -0.79921122826960
  C   2.79518937477438      9.22718412977475      1.16194577099268
  H   2.67686682300034     10.29699763387741      1.27512908918288
  C   3.37472932804938      8.49580776120515      2.18416167607988
  H   3.69065604820488      9.01652301902725      3.07612028304592
  C   6.93375369450626      8.44400868604879      2.68041380509702
  H   6.55670216474159      8.72505905920537      1.70832733508576
  C   8.06281726419995      7.61737515583773      2.93697829917862
  H   8.70196547772586      7.16996854541268      2.18877216270256
  C   8.23945678800287      7.50065885382769      4.34000165363721
  H   9.02748127099521      6.96100778801857      4.84302537603261
  C   7.20885847981568      8.25312035787042      4.95825195521169
  H   7.07202310190328      8.37879070978820      6.02294011703011
  C   6.40543745065367      8.83883325472940      3.93489171006252
  H   5.57055113407100      9.50353762922795      4.09751300006289
  C   8.38795432234887      4.07346340719708      3.63792807723238
  O   9.51151289521115      4.08860597964009      3.82532002996409
  H   7.50245702565266      1.17352319939803      3.60839757276144
  C   6.62826116207621      1.72598396716279      3.29464133569041
  C   6.34675492998350      2.15678749902819      1.96560818228526
  H   5.45980675872579      1.91279694780617      5.18457961232360
  H   6.96017486033503      1.97863852277839      1.09565676127247
  C   5.08020203396344      2.79710660542686      1.98818025365825
  H   4.57755538056906      3.22669395135171      1.13294897001381
  C   4.59348299771935      2.79109539786896      3.31469792985702
  H   3.64301846809041      3.17900412403176      3.64973039862270
  C   5.55223915975852      2.11791385732766      4.12860404538448
  H   6.81598609873096      4.78074987506059      5.89014211374596
  H   4.95452914115490      6.02416666621281      6.40871110792739
75
[5a-cis]+ C-PCM/PBEh-3c
  Ru  6.36036796328912      4.54319738029490      3.77620690314434
  Ru  5.70227035581952      1.96074396786566      2.86947188846164
  O   3.40205137957954      4.64461066890436      3.28130277562070
  C   4.52239721153064      4.52166719073716      3.46215984394001
  C   6.90550950120226      2.76050543173636      4.50294778425315
  C   6.70402922901940      2.50773794885865      5.98945862508939
  H   6.24843086498185      1.53105434112360      6.18694490533781
  C   5.86587734922677      3.61089730515140      6.54206019283546
  C   5.62814998191752      4.64910242168681      5.73302641821563
  C   8.08255291266167      2.46726257574190      6.63576514133395
  C   8.82547504575033      3.63077807434765      6.81298092510144
  H   8.40212179683714      4.58676000784243      6.53113460564849
  C   10.09822915125827      3.57987753935229      7.36402473165799
  H   10.66217851667623      4.49435400431370      7.49595493055434
  C   10.64409826618575      2.36308994746578      7.75224073473354
  H   11.63502137495044      2.32366917742132      8.18552514107734
  C   9.90659873861657      1.19896492724712      7.58693695327654
  H   10.31791438741730      0.24627656340570      7.89483633350748
  C   8.63554274479969      1.25339404605593      7.03103813498889
  H   8.06719690472072      0.33851877614963      6.91037648367303
  C   7.70847845678762      1.74768835252991      3.81507480417245
  C   7.28901847894685      0.39989552571909      3.99304679196084
  H   6.62779696055194      0.11737208676475      4.79933467857230
  C   7.94500663319493     -0.65347928318365      3.31813390493342
  H   7.61239059001730     -1.66859246927842      3.48723310691806
  C   9.02401188530465     -0.39212474545618      2.52173073143538
  H   9.55376141124440     -1.20179753667655      2.03752365246263
  C   9.47145280409464      0.93575221503319      2.35318333504443
  H   10.34421057238481      1.13366641236108      1.74551085380502
  C   8.82016949551987      1.97387874994823      2.95150770029944
  H   9.19252844600029      2.97440441263336      2.81628790114867
  C   8.49415854955609      5.28437848812234      3.43942677781460
  H   9.39502716631078      4.80064785602935      3.78533515316648
  C   7.75054942584321      6.23101816868884      4.18749837127476
  H   7.99821507355355      6.56672417479521      5.18256164446290
  C   6.68384732002742      6.69644265506959      3.37678294195641
  H   5.96327942245851      7.45460608621334      3.64538513809617
  C   6.77482709111491      6.02345007304065      2.12407619902684
  H   6.12355470643479      6.18297889275740      1.27679411706832
  C   7.89479512227353      5.15844473557604      2.16000561130330
  H   8.25344276694547      4.55089443520726      1.34335018280277
  H   7.36883691579069      2.45853559212607      0.41118673956633
  C   6.39109651183010      2.13693148834869      0.73346204653048
  C   5.24725327874726      2.94889694534106      0.88854334363799
  H   6.65145567732506     -0.07015385074877      0.98198836532087
  H   5.19400571230375      4.01019320566733      0.70394686783052
  C   4.16430337215960      2.12826828023508      1.31042716615432
  H   3.14765991344966      2.45225745025696      1.47688131044471
  C   4.63249193972368      0.77778202219638      1.35801969084899
  H   4.04222922975377     -0.09622001676770      1.59025781747586
  C   6.00403076715758      0.79397540439767      1.02217049024830
  C   4.45258540918360      1.48759331510612      4.18261817886151
  O   3.59960588913053      1.15506903010116      4.86077434106612
  C   5.44737375544543      3.51690596051663      7.95883222262435
  C   4.67056469546979      3.31774157089669     10.64251646351672
  C   4.67002502790007      2.44551795214859      8.39958648778400
  C   5.84186767623015      4.47765366038494      8.88936505964434
  C   5.45613538563170      4.38135708781548     10.21853942903684
  C   4.27961739281615      2.34887601956372      9.72776880850570
  H   4.34955802223272      1.68584477892801      7.69668751085784
  H   6.46104667292828      5.30553397596946      8.56875298700491
  H   5.77310191501751      5.13717081465942     10.92568555550778
  H   3.66684615561683      1.51575868317375     10.04755501751169
  H   4.36773603978070      3.24246051042315     11.67888040891622
  C   4.78140080923816      5.77621412477487      6.18200743633772
  C   3.12410495113134      7.85926620183494      7.07366935268076
  C   5.30246615853207      7.04117052190942      6.45537039817839
  C   3.41207963162203      5.57552115185882      6.37235369142958
  C   2.59128180778077      6.60483460991122      6.80969439052627
  C   4.48551634472402      8.07033172570871      6.90080427763603
  H   6.36407558541776      7.22033246133913      6.35339496315993
  H   2.98975471526823      4.59514775158403      6.18913547455683
  H   1.53349818454626      6.42338271246185      6.95141910360434
  H   4.91677119586942      9.03894313318152      7.11961360419062
  H   2.48652620523819      8.66302314309794      7.41803194862616
75
[5a-trans]+ C-PCM/PBEh-3c
  Ru  6.17693608139559      4.26932108906066      3.76909638423138
  Ru  5.51640220692888      1.65010343011754      3.09691500817993
  O   3.19193829195249      4.35783731434261      3.49740053959207
  O   5.21302212909387      3.04608927170035      0.43985241329044
  C   4.32198619565956      4.24577126052026      3.60845967096556
  C   5.41022030299708      2.58696121252653      1.46413259517219
  C   6.85082209489800      2.49405336581226      4.53603196254169
  C   6.75171500302100      2.31524248596484      6.04668007600798
  H   6.30255912684850      1.34824175855065      6.29285630460377
  C   5.90231254710504      3.41878989753470      6.59298508642274
  C   5.59620473282967      4.42473234092315      5.77215632900844
  C   8.09532475020389      2.34497175213837      6.76192376258558
  C   9.10056388992571      3.24065451573095      6.41383333531508
  H   8.95973385574288      3.91752038671417      5.58371109155306
  C   10.29304519765271      3.28108264062245      7.12243801154719
  H   11.06538860634229      3.98138252404827      6.83111404869155
  C   10.49505899794734      2.43248029966787      8.20264706194780
  H   11.42390041243705      2.46550705144576      8.75700139308829
  C   9.49498244997986      1.54115912236098      8.56539699209458
  H   9.63762784559151      0.87534248921234      9.40685975360391
  C   8.30713142916433      1.49920613022418      7.84841947798618
  H   7.53272402627133      0.79716139547170      8.13587318416914
  C   7.65723759217431      1.51135729453951      3.82369590908259
  C   8.09309596101503      0.28824202239471      4.44113585678645
  H   8.01293117944441      0.16969704473090      5.51086384227948
  C   8.61577462420466     -0.73115326034661      3.70734828817350
  H   8.94880159185722     -1.63008983980169      4.20952446794399
  C   8.72858571143853     -0.63689230115254      2.30052058489774
  H   9.14799007592434     -1.46045642000922      1.73818865152416
  C   8.34217484489487      0.50693502946231      1.67153735651918
  H   8.47281853681875      0.62580058889184      0.60435938918928
  C   7.81584929173997      1.59606039557336      2.41428013578525
  H   7.85033197746577      2.56045251767877      1.93703857063652
  C   8.27340054449038      4.93502567133684      3.13026397152799
  H   9.17753729941890      4.36078778658988      3.27192799396678
  C   7.70370971497388      5.83767739794670      4.06771701396752
  H   8.11024207108303      6.07691689992014      5.03915112275257
  C   6.54747192559118      6.41504890385247      3.47019190030334
  H   5.91513122945975      7.17399122102673      3.90509632630806
  C   6.41054810933022      5.85709662342222      2.17119880329550
  H   5.64448329529506      6.10861194901691      1.45189287186547
  C   7.48638332108381      4.96247248253331      1.95485766306386
  H   7.69711056265126      4.44034853447650      1.03344972724702
  C   3.83833018666673      1.07788760034796      4.41619428314226
  H   3.47808301674575      1.67974737828573      5.23874274099329
  C   4.82414612645552      0.06487262401612      4.49248218533838
  H   5.34415397807202     -0.25905470780651      5.38167103201676
  C   4.98965197741625     -0.50103572866339      3.19430284788403
  H   5.68448357020503     -1.28582790992206      2.93196441638294
  C   4.09980249544064      0.14849789223421      2.31626029038880
  H   3.96978244804281     -0.06941333933660      1.26616757386893
  C   3.40122599244093      1.15324117228393      3.06385536570369
  H   2.62066591624119      1.79276528173824      2.67915746828044
  C   5.51518793569016      3.34548824583866      8.02011493017100
  C   4.76475519587963      3.17498267870373     10.71100096973265
  C   4.68120589029941      2.31964143626962      8.46397786210259
  C   5.97977448587201      4.27478852172666      8.94811785750796
  C   5.60707903597889      4.19220952354236     10.28230859232823
  C   4.30413681221967      2.23632776312058      9.79682048960094
  H   4.30937418090854      1.58476365847836      7.75838603643028
  H   6.63949557495192      5.06839454540408      8.62112026673685
  H   5.97662381562545      4.92381331795352     10.98942128223108
  H   3.64667284849244      1.43973754357664     10.12093943938580
  H   4.47102088534973      3.11201101713486     11.75079764357153
  C   4.78487935690212      5.56451859976374      6.25417875591832
  C   3.22521208879203      7.69563695263995      7.20190882719266
  C   3.41789436635953      5.40523228132746      6.48920982537672
  C   5.35712721402482      6.80876181000412      6.52153810064193
  C   4.58778003942047      7.86300822716688      6.99228037118584
  C   2.64446731418112      6.45958614711294      6.95319583150638
  H   2.95839140991575      4.43912447468560      6.32051064488499
  H   6.42187190723712      6.95014318389936      6.38498445100976
  H   5.05595367359017      8.81661875490998      7.20047015524237
  H   1.58617985336924      6.31177196846567      7.12688259383249
  H   2.62355277286803      8.51910080832346      7.56379293969452
75
[5b-cis]+ C-PCM/PBEh-3c
  Ru  7.02166913783166      4.05565712957258      3.58035255463632
  Ru  6.37344375789363      6.69118744594026      4.02533526627378
  O   4.51793394207396      2.44551130089108      3.21204882352492
  O   6.48259127060482      5.67707967189189      1.15072343535104
  C   5.41929120702804      3.12778481396142      3.35571497794502
  C   6.54361300002039      5.41833809070783      2.28104560854106
  C   6.25529849690262      4.94185672300959      5.28537888438582
  C   5.09983947578677      5.70837553411520      5.60668455274927
  C   4.28360777260153      6.43849286214116      4.66316493807555
  C   4.32360249151132      6.13708936296490      3.28421675068233
  H   4.35628225648113      5.08399387853628      3.04911770659228
  C   6.98829118070180      4.44179387691549      6.48413556588546
  C   6.46794475785777      3.32554314573100      7.14008055860576
  H   5.55926042105708      2.86244136957568      6.77377244313439
  C   7.10200775456877      2.80000385941833      8.25395765286471
  H   6.68294195220864      1.93409538939811      8.75023176411967
  C   8.26922639559513      3.38104310855274      8.73489482832126
  H   8.76519012013476      2.97266530397964      9.60561595471617
  C   8.79096951336549      4.49254375700866      8.08907297942691
  H   9.69625639094379      4.95947336784559      8.45550312550525
  C   8.15439359247426      5.01954426039291      6.97340868509285
  H   8.56868199197040      5.89173731991746      6.48796616878344
  C   4.75010857779529      5.91859115312157      7.04561777685839
  C   3.57696053107521      5.31008315672116      7.48221348325174
  H   2.97071867694743      4.74778538785062      6.78190794441046
  C   3.17943650067297      5.41177091485899      8.80719727708271
  H   2.26713859956384      4.92887908184408      9.13223629189232
  C   3.94914860692253      6.13226311941402      9.70948180169484
  H   3.64097411872260      6.21588286781089     10.74346930490622
  C   5.11679477255298      6.74662955637897      9.27731831987854
  H   5.72059190669073      7.31487093753657      9.97281267787741
  C   5.51633687270918      6.63805059559113      7.95379078350596
  H   6.42990142184530      7.12096154224281      7.63555970268144
  C   3.32661636776173      7.45673016968224      5.18007827360526
  C   1.98023006308702      7.26172142057242      4.87843204596714
  H   1.68181618571651      6.41555666605290      4.27171846199049
  C   1.01510491493676      8.13668392787037      5.35321697359710
  H   -0.02608685854407      7.96843681702443      5.11166770734269
  C   1.38503285965134      9.22403713184977      6.13167125131144
  H   0.63419910401670      9.91215092158100      6.49722075691127
  C   2.72388509197777      9.42242845915256      6.44175059225387
  H   3.02180328540268     10.26458199930390      7.05236497897862
  C   3.68597050972289      8.53987483732344      5.97602690557955
  H   4.71976439887283      8.70409045420086      6.24401872572770
  C   3.66197019501879      6.88897724618759      2.20229882733689
  C   3.22211243090789      6.15166302488031      1.10143499000061
  H   3.36276937291949      5.07696497831925      1.08913005803453
  C   2.60076025784261      6.76703722296608      0.02485375029935
  H   2.26674917253714      6.17092526684912     -0.81424623139230
  C   2.41543431407222      8.14091760071504      0.02552674394074
  H   1.93563943077195      8.62797606051447     -0.81319099684301
  C   2.85424319971127      8.88923661747230      1.11214402009278
  H   2.71544802253951      9.96239819204291      1.12226128333871
  C   3.47119549788707      8.27298586363162      2.18701057810314
  H   3.79726689171208      8.88272274782815      3.01679095370328
  C   8.11706804654178      2.11485097041258      3.55473283531087
  H   7.63516950404551      1.15859007199054      3.70085638061493
  C   8.31855366056278      2.76644140547110      2.29708404660423
  H   8.00593353551815      2.40261592375785      1.33007208094368
  C   9.02907956085584      3.95785020179414      2.55752682308961
  H   9.34714364233182      4.67999338154655      1.81907479496025
  C   9.28238696453790      4.04099060744913      3.95975248205251
  H   9.83589123441548      4.82205208301550      4.45786733883209
  C   8.74452204876430      2.88475619046401      4.56377210597154
  H   8.78212139784575      2.63217042131671      5.61186169548378
  C   6.89814834062421      8.43347225641231      2.78429809994883
  H   6.45614164921002      8.63328961077970      1.81918231176900
  C   8.07652072928209      7.67709446924898      3.02935983860067
  H   8.69824812565632      7.21265511912487      2.27722248193021
  C   8.33248818892979      7.67114935858467      4.42612484186277
  H   9.18321366958251      7.21801014963254      4.90989229591295
  C   7.30322116862847      8.41714364758162      5.04896943903337
  H   7.21888292516906      8.62149798244391      6.10627417746202
  C   6.41822621646749      8.88725136702717      4.03580342524400
  H   5.55918321739603      9.52125527008589      4.19404726523867
75
[5b-cis]+ is2 C-PCM/PBEh-3c
  Ru  7.42770687817639      4.06335963398237      3.57578296881816
  Ru  6.81574572209202      6.66645621898076      4.14629526236942
  O   5.20205415421023      2.19196405914922      2.91906630006404
  O   6.90129430710972      5.78810246551711      1.23007852734450
  C   5.91237251609672      3.03604198485882      3.19961090459018
  C   6.93578564910524      5.46524440014131      2.34507717794868
  C   6.61916620387336      4.85611984249246      5.32125123726506
  C   5.52524804188303      5.67705536297394      5.72710951419009
  C   4.78723492088401      6.56838702381940      4.86451201242248
  C   4.71028202969242      6.36727254116724      3.45738329180338
  H   4.44006025331026      7.27093839628193      2.91233449955659
  C   7.33581918185468      4.23554162098810      6.47420226757632
  C   6.79364382411091      3.07711656379459      7.02913029296630
  H   5.87778504052347      2.66454293150423      6.62215304361475
  C   7.41782272042296      2.44515824176388      8.09339625133038
  H   6.98270990812812      1.54634891387285      8.51122545761600
  C   8.59427873938072      2.96124175078939      8.62232338001217
  H   9.08214618370804      2.46804464922234      9.45271864855410
  C   9.13580587808349      4.11709591798282      8.07706807271866
  H   10.04840538653202      4.53341271143181      8.48405028718835
  C   8.50979217115616      4.75013651992419      7.01289057184040
  H   8.93712658793282      5.65604263494904      6.60467840095733
  C   5.22818340241261      5.81259077679409      7.18953060409951
  C   4.01647228244229      5.28355932862027      7.62400973461809
  H   3.34103315803925      4.81979403482434      6.91577658807803
  C   3.65886194452894      5.33594979184140      8.96369892743996
  H   2.71393482603241      4.91555969175377      9.28224508395623
  C   4.50879177437771      5.92719216625508      9.88688246332367
  H   4.23285005677631      5.97169152510851     10.93230455809056
  C   5.71538313243790      6.46491964321365      9.45884801449628
  H   6.38275925642999      6.93536013768458     10.16899438530357
  C   6.07247492639364      6.40602278374946      8.12096984235420
  H   7.01175691318676      6.83983432413489      7.80672098618478
  C   3.98740412795206      7.69227292257770      5.42899046232878
  C   2.67736767187554      7.81284368273782      4.96454347388859
  H   2.30079450790645      7.11671133771624      4.22524925166582
  C   1.83375179555882      8.80323083316537      5.44838200162784
  H   0.81987512865475      8.87139820009310      5.07671208775753
  C   2.29259565140951      9.69922989049198      6.40068436489747
  H   1.64074117532094     10.47564935524103      6.77921652444665
  C   3.59884525108431      9.59615178943749      6.86498819630723
  H   3.97013667873555     10.29506588551996      7.60290448455469
  C   4.43493954989500      8.60132271215645      6.38847828803660
  H   5.44327750355252      8.54662931342224      6.77030438142027
  C   4.01561764749715      5.19222169945449      2.87605720569067
  C   3.90458169079199      5.04158389458776      1.49034173419724
  H   4.42684002808226      5.71900940948801      0.82873388506005
  C   3.10266564329955      4.05342652085189      0.94436229156398
  H   3.03852908655378      3.95237177214487     -0.13124255419698
  C   2.36183282484806      3.21471911832734      1.76782107592018
  H   1.72492843144271      2.45255222753665      1.33834942008942
  C   2.42524793540519      3.38164883392628      3.14271361539774
  H   1.83377717472993      2.75413182090726      3.79664597747586
  C   3.24169690727363      4.35877522532171      3.68843233258604
  H   3.25855214356451      4.48262152943971      4.76231354684444
  C   8.55878085166325      2.13719459041344      3.45521590907439
  H   8.09263184254496      1.16570420251464      3.53947576486419
  C   8.75731048814708      2.86700262556543      2.24080725159520
  H   8.45824352938215      2.55684515017412      1.25085771599698
  C   9.44861881849713      4.05035207566913      2.57707630988182
  H   9.76575083121216      4.81400360008418      1.88166171431190
  C   9.68918898089277      4.05266970487628      3.98385874861579
  H   10.22882963852245      4.80698614003520      4.53452118996095
  C   9.16693317727745      2.85270194290420      4.51203140041330
  H   9.20325683757242      2.53312020557589      5.54157144129984
  C   7.38755922961344      8.42823045509912      2.94875181275251
  H   6.96348681117769      8.66018789495711      1.98316581052364
  C   8.55487283549125      7.65046006420888      3.19068003173926
  H   9.17886204865315      7.20060231144292      2.43206827901555
  C   8.79636319138235      7.61094742314510      4.58791566231133
  H   9.63716563521860      7.14194116429392      5.07438916741134
  C   7.76472862461724      8.35016130643438      5.21510309437419
  H   7.67721772419307      8.53156201460668      6.27601703741806
  C   6.89448207973326      8.85501781101110      4.20283791198473
  H   6.02536229744832      9.47680075287412      4.35990214020191
75
[5b-trans]+ C-PCM/PBEh-3c
  Ru  6.58557249002472      3.96085445634211      3.40134207898849
  Ru  6.26941922428199      6.70850683036457      4.00456235595983
  O   6.65678877221571      5.72002918528618      0.98058056602441
  C   6.62820281335062      5.29800467612248      2.04989032364215
  C   6.12275001164864      4.98109388837407      5.18263716683857
  C   4.96154930543940      5.73069092273551      5.52497416434784
  C   4.16253735193293      6.49563809211560      4.59288210422005
  C   4.23020511969864      6.27508085967533      3.19891176207438
  H   4.26883379570520      5.24191671150606      2.89167577236378
  C   6.87648622813817      4.41062604384073      6.33697449648287
  C   6.29996893800952      3.37456024859334      7.07575977418080
  H   5.31659751134362      3.00540482301592      6.81332218322124
  C   6.95948215500942      2.81608084296027      8.15744980090055
  H   6.48990786128730      2.01560616832598      8.71445701569022
  C   8.21204949293292      3.28574322838924      8.53350083518650
  H   8.72651140792435      2.85472011578164      9.38217778597471
  C   8.79147853130519      4.31888329312903      7.81329092407572
  H   9.76081795971474      4.70645875424429      8.09911851979541
  C   8.13003612798275      4.87281913542037      6.72558334109021
  H   8.58807365222126      5.69406235069511      6.19562585059360
  C   4.62810798688948      5.92262812210856      6.96838772501361
  C   3.42938768933769      5.37172584803189      7.41113081691394
  H   2.77963637162414      4.86190621499152      6.70953134176694
  C   3.06046904353143      5.46460567959628      8.74495531772913
  H   2.12710893909812      5.02778061171509      9.07530125824356
  C   3.88548023866345      6.11820684992434      9.64975700910075
  H   3.59937915167626      6.19489396727947     10.69056290836536
  C   5.08023564219685      6.67400247853277      9.21142120213756
  H   5.72757657368038      7.18865188079382      9.90936281216006
  C   5.45099509178695      6.57365665699776      7.87925673296264
  H   6.38606470772728      7.00957275838854      7.55425023745360
  C   3.22793059538595      7.51927188164988      5.14011805546003
  C   1.87823882103505      7.36222030828735      4.83289030843171
  H   1.56421624312652      6.54059639097674      4.20066289903839
  C   0.93159870065299      8.24525576746316      5.33012636179854
  H   -0.11292799012835      8.10747741407094      5.08344865224047
  C   1.32539453248358      9.30268539975952      6.13764839692016
  H   0.58970864925539      9.99685390259932      6.52219062500444
  C   2.66874534078324      9.46522885036086      6.45031505673117
  H   2.98398765875350     10.28614027849287      7.08090548290278
  C   3.61201066300882      8.57485914081553      5.96125649015970
  H   4.65100258925455      8.71141345977626      6.22604888422067
  C   3.63284450298252      7.11445200298259      2.14148698128458
  C   3.28332781027760      6.47167814493492      0.95113394060294
  H   3.43589215528657      5.40274713021295      0.85724188475183
  C   2.74365608026254      7.17121599672838     -0.11845181564449
  H   2.48117000846559      6.64418027459161     -1.02646195416658
  C   2.54649298048427      8.53997787983752     -0.02250980669325
  H   2.12994159653861      9.09286610303071     -0.85418511729829
  C   2.89085273477511      9.19596387789452      1.15386743481610
  H   2.74167679832843     10.26427576906021      1.24203806332051
  C   3.42568948416150      8.49534722969970      2.22101520679636
  H   3.67452652790890      9.03814262356130      3.12014967933957
  C   6.85476484956776      8.41848379952425      2.73853769724178
  H   6.42873136897392      8.62100408437543      1.76690533749849
  C   8.02070808126844      7.65266968947444      3.00250643501587
  H   8.64968515279027      7.17941159528745      2.26187868563259
  C   8.25606522891711      7.63986889441132      4.39944512189933
  H   9.10395475449695      7.18846938580097      4.88940849881006
  C   7.22098410483914      8.39396117702720      5.01104538071566
  H   7.12742749436032      8.60666664990155      6.06602872912367
  C   6.36197424757974      8.88268169350667      3.98342584176638
  H   5.51496703635531      9.53458673936291      4.13059956869836
  C   8.41380590497222      4.12623851666441      3.72130408538205
  O   9.54416206142440      4.16561283512750      3.84451057194571
  H   7.78162001394274      1.40295180828526      2.56143668623994
  C   6.81899450239243      1.83032304588907      2.80316911987999
  C   5.92015612356877      2.42259489789457      1.89172969918417
  H   6.66083356058438      1.48120887362728      5.00967075246260
  H   6.07400529586837      2.52984757953057      0.82789939265854
  C   4.75243213102049      2.81632007974027      2.61498719281725
  H   3.85675056100475      3.23882484971728      2.18561129657850
  C   4.94280582237030      2.47072747977156      3.96857317549939
  H   4.22695208085357      2.62656906450089      4.76218680162394
  C   6.22951895338516      1.88096173851278      4.10431903580869
67
[3a-trans]+ EDF2
Ru      -0.301724     -1.690116      0.714923
Ru      -2.381782     -0.654729     -0.930743
O       -0.561639     -3.659409     -1.593236
O       -3.873586     -2.806735      0.620481
O        2.443013     -3.039235     -1.364962
O        3.359592     -2.231516      0.532346
O        2.413170      1.442496     -2.536572
O        3.727285     -0.166094     -1.665815
C       -0.474447     -2.861564     -0.770820
C       -3.252214     -1.978055      0.118135
C       -0.723846      0.268271      0.120119
C        0.432434      1.034040     -0.522328
C        1.532643      0.061528     -0.825115
C        1.447285     -1.159073     -0.286612
C        2.465222     -2.225283     -0.468917
C        4.399910     -3.214395      0.419423
C        2.589038      0.529730     -1.752373
C        4.747469      0.197472     -2.606478
C        0.982879      2.168007      0.351735
C        1.110584      2.045862      1.736905
C        1.639923      3.082877      2.496882
C        2.058516      4.258096      1.881864
C        1.946507      4.386017      0.501836
C        1.413544      3.349895     -0.257660
C       -1.870297      1.067374      0.555915
C       -2.070674      2.413263      0.093386
C       -3.219127      3.103824      0.379624
C       -4.256554      2.507188      1.125750
C       -4.111556      1.222151      1.591872
C       -2.930961      0.503413      1.323114
C       -0.419206     -1.220644      3.007654
C        0.870473     -1.700259      2.642969
C        0.721790     -3.045335      2.187482
C       -0.658512     -3.387147      2.288128
C       -1.357930     -2.270269      2.809307
C       -1.607450     -0.883437     -3.057628
C       -2.017127      0.464360     -2.917515
C       -3.419149      0.478043     -2.635929
C       -3.882323     -0.857562     -2.610354
C       -2.751458     -1.713093     -2.837546
H        3.977616     -4.218716      0.354692
H        5.006821     -3.105411      1.315348
H        4.998501     -3.026336     -0.472709
H        5.587732     -0.460067     -2.396440
H        5.031903      1.241513     -2.470475
H        4.392859      0.054161     -3.628041
H        1.522814     -3.698818      1.878637
H       -1.095472     -4.342902      2.034433
H       -2.413997     -2.240800      3.034237
H       -0.637639     -0.240637      3.405974
H        1.803098     -1.159362      2.704650
H       -0.607938     -1.228197     -3.278972
H       -1.387076      1.334513     -3.026013
H       -4.020007      1.358486     -2.457608
H       -4.900553     -1.176997     -2.442306
H       -2.766554     -2.791219     -2.902402
H       -1.286381      2.901188     -0.467343
H       -3.326077      4.126739      0.035795
H       -5.153369      3.073751      1.350688
H       -4.881106      0.764975      2.203069
H       -2.741661     -0.404295      1.873037
H        1.356297      3.443661     -1.336808
H        2.277532      5.294318      0.010285
H        2.472295      5.066427      2.474264
H        1.726786      2.971749      3.572560
H        0.788365      1.136971      2.229847
H        0.115499      1.505348     -1.457644
67
[3TS-trans]+ EDF2
Ru      -0.664995     -0.944473     -1.179508
Ru       0.396132     -1.555610      1.317767
O       -2.255362     -2.867873      0.488492
O        2.055114     -3.895231      0.321349
O       -3.560579      0.270213      1.012230
O       -3.903469      0.691242     -1.174546
O       -1.056188      3.079468      1.946046
O       -2.663952      3.254070      0.379195
C       -1.425490     -2.112986      0.162598
C        1.437307     -2.979088      0.636430
C        0.948990      0.189661     -0.400305
C        0.500558      1.551135     -0.105917
C       -0.951768      1.685382      0.025304
C       -1.682691      0.614506     -0.385193
C       -3.135235      0.523204     -0.098833
C       -5.321677      0.611000     -0.942553
C       -1.533110      2.755943      0.872690
C       -3.373920      4.162181      1.238900
C        1.381534      2.745000     -0.255961
C        1.979678      2.938864     -1.507894
C        2.771786      4.053557     -1.743132
C        2.995519      4.976581     -0.725454
C        2.412811      4.784572      0.522504
C        1.601421      3.680605      0.759740
C        2.409194     -0.112784     -0.443056
C        3.326545      0.517154      0.423487
C        4.678889      0.224531      0.369010
C        5.163391     -0.702747     -0.552169
C        4.273397     -1.346575     -1.403370
C        2.914646     -1.067358     -1.338198
C        0.200031     -0.936059     -3.385061
C       -1.043782     -0.243144     -3.287735
C       -2.050096     -1.197682     -2.938625
C       -1.404082     -2.448434     -2.768805
C       -0.014032     -2.295054     -3.065804
C       -1.212907     -0.991996      2.909967
C       -0.161463     -0.082364      3.049434
C        1.048378     -0.823288      3.340446
C        0.711337     -2.196017      3.420327
C       -0.672780     -2.321934      3.075885
H       -5.586832     -0.369484     -0.545163
H       -5.784842      0.775851     -1.912299
H       -5.630234      1.380508     -0.234378
H       -4.219227      4.516098      0.653785
H       -2.728632      4.991509      1.528616
H       -3.713770      3.637551      2.133188
H       -3.100381     -0.989925     -2.811962
H       -1.888000     -3.371704     -2.482967
H        0.724357     -3.083239     -3.060167
H        1.144336     -0.488048     -3.659062
H       -1.207511      0.802704     -3.501197
H       -2.226997     -0.740451      2.624385
H       -0.246833      0.993775      2.944648
H        2.024888     -0.398920      3.524799
H        1.383660     -3.006508      3.662008
H       -1.241858     -3.239700      3.044855
H        2.979495      1.244479      1.147912
H        5.359855      0.723355      1.049435
H        6.222816     -0.928290     -0.594515
H        4.633098     -2.081669     -2.114389
H        2.230073     -1.601535     -1.978814
H        1.131390      3.546861      1.725010
H        2.584547      5.500026      1.319106
H        3.621735      5.843143     -0.906094
H        3.217829      4.199289     -2.720625
H        1.815788      2.215838     -2.299789
H        0.772438      0.738829      0.846207
55
[4a-trans]+ EDF2
Ru       0.552696     -2.031661      0.477070
Ru      -1.492324     -0.946143     -1.163150
O        0.696429     -3.741770     -2.023139
O       -2.872758     -3.240480      0.280509
C        0.584742     -3.067427     -1.095872
C       -2.275805     -2.362511     -0.167479
C        0.194170     -0.061585     -0.114708
C        1.372065      0.675214     -0.774196
C        2.476510     -0.310841     -0.981091
C        2.349483     -1.522754     -0.458837
C        1.928217      1.849130      0.034431
C        2.067873      1.794109      1.422510
C        2.629101      2.856404      2.121825
C        3.071763      3.987503      1.443061
C        2.948730      4.048622      0.059460
C        2.380259      2.987134     -0.637351
C       -0.940218      0.753379      0.318894
C       -1.113201      2.112669     -0.116445
C       -2.267902      2.803767      0.136582
C       -3.345777      2.197637      0.818425
C       -3.228679      0.903104      1.257521
C       -2.039287      0.176837      1.024888
C        0.392437     -1.596537      2.782323
C        1.693433     -2.047624      2.425547
C        1.574507     -3.387715      1.944281
C        0.199049     -3.754401      2.017347
C       -0.523683     -2.657359      2.550310
C       -0.698864     -0.929219     -3.294571
C       -1.284178      0.335586     -3.042658
C       -2.681177      0.144664     -2.783997
C       -2.958741     -1.235572     -2.872587
C       -1.722601     -1.915670     -3.147470
H        2.390136     -4.021923      1.628906
H       -0.218674     -4.712529      1.742818
H       -1.585030     -2.645175      2.751809
H        0.152296     -0.627032      3.193877
H        2.611521     -1.486696      2.517244
H        0.338232     -1.125351     -3.525645
H       -0.778173      1.289656     -3.052752
H       -3.389694      0.919169     -2.528531
H       -3.923730     -1.701037     -2.732864
H       -1.598685     -2.978506     -3.296251
H       -0.301270      2.611166     -0.626237
H       -2.350840      3.836802     -0.183206
H       -4.247032      2.766523      1.017820
H       -4.025074      0.436971      1.826435
H       -1.877362     -0.723555      1.595769
H        2.292302      3.042543     -1.719382
H        3.294658      4.922955     -0.480905
H        3.511556      4.814340      1.989199
H        2.724637      2.799773      3.200914
H        1.731927      0.916354      1.962607
H        1.053993      1.092311     -1.739085
H        3.391416      0.026387     -1.463610
H        3.136621     -2.269634     -0.520365
55
[4TS-trans]+ EDF2
Ru       0.672973     -2.118351      0.380725
Ru      -1.645311     -1.082877     -1.078376
O        0.658029     -3.350535     -2.376671
O       -3.342115     -3.089098      0.405397
C        0.558110     -2.783868     -1.372903
C       -2.632612     -2.323887     -0.090979
C        0.545461     -0.039347      0.242577
C        1.809557      0.626262      0.030841
C        2.908444     -0.301928     -0.224001
C        2.585554     -1.602642     -0.158527
C        2.115071      2.058289      0.289073
C        1.748644      2.636127      1.508805
C        2.124343      3.939874      1.805298
C        2.854262      4.683233      0.881970
C        3.220814      4.115020     -0.334929
C        2.864618      2.803829     -0.626769
C       -0.731171      0.708721      0.380466
C       -0.931090      2.016142     -0.156787
C       -2.085674      2.719615      0.086741
C       -3.114746      2.167385      0.872285
C       -2.966566      0.902822      1.391380
C       -1.791475      0.161816      1.144739
C        0.418992     -2.225552      2.722734
C        1.658536     -2.795414      2.323710
C        1.378066     -3.945036      1.524816
C       -0.036607     -4.077549      1.444627
C       -0.628525     -3.032048      2.202601
C       -0.933797     -0.826780     -3.289852
C       -1.479748      0.396495     -2.879095
C       -2.849873      0.178474     -2.488424
C       -3.142474     -1.190085     -2.701711
C       -1.936480     -1.841535     -3.129459
H        2.108280     -4.617836      1.099522
H       -0.570860     -4.860790      0.926035
H       -1.684840     -2.905773      2.381652
H        0.302410     -1.361947      3.361827
H        2.638406     -2.435369      2.598898
H        0.078493     -0.997142     -3.625988
H       -0.968809      1.347264     -2.855799
H       -3.541946      0.932793     -2.145120
H       -4.099582     -1.666277     -2.544035
H       -1.830076     -2.881541     -3.398120
H       -0.150081      2.471747     -0.752244
H       -2.197219      3.717700     -0.322716
H       -4.010952      2.743178      1.073819
H       -3.736781      0.469401      2.019190
H       -1.609617     -0.740062      1.708168
H        3.166467      2.358285     -1.569626
H        3.793820      4.689741     -1.053916
H        3.144105      5.701952      1.113550
H        1.850309      4.374587      2.760035
H        1.184711      2.056895      2.232059
H        1.028075      0.403828     -0.946797
H        3.332372     -2.370190     -0.351160
H        3.900101      0.081982     -0.439534
