85
4a - B3LYP-D3 def2-SVP TightOpt CPCM(Chloroform)
  Ge  4.95862020861328     11.03036113964180     12.95156824180653
  O   3.13097033400648     12.58825095856587     11.28186711740701
  C   4.23830943800879     12.09539470455191     11.29750499733056
  C   5.17159251727753     12.19749867869885     10.11265521546467
  O   5.00956857441983     11.49337615592852     15.77447378941737
  C   6.28713557067367     13.05822005889392     10.14012021945308
  C   7.19928984621093     13.02096781847315      9.07733465389378
  H   8.07215022492035     13.68059635690133      9.11119899672052
  C   7.02594800252060     12.16482099109354      7.98488851922870
  C   5.86976479787127     11.37084214710747      7.94740644810715
  H   5.69463883047232     10.72163108373810      7.08378443654721
  C   4.93018327888999     11.37797578432991      8.98492173779252
  C   6.48252374928884     14.07555651893751     11.23642842825775
  H   7.54202882956158     14.16723183598090     11.51443592639486
  H   5.91674540910706     13.83388408899280     12.14343076786480
  H   6.12966577833340     15.06649092204326     10.90192046706684
  C   8.06172228140682     12.08197387067642      6.89083821620247
  H   7.61825380836681     11.76845278033291      5.93295125213234
  H   8.83877904253944     11.34105611843008      7.15090789825149
  H   8.57064983423510     13.04694728284138      6.73995399370789
  C   2.46990170706390     13.37744338228494     14.28406226218907
  C   2.90741275890892     12.18437202988531     14.89231929478253
  C   4.33744358256872     11.73814112547208     14.79040280818875
  C   3.69234664906798     10.51685293269098      8.88641518747500
  H   3.64438624749331     10.00389013103646      7.91531596650372
  H   2.77949389473862     11.11975807576915      9.00669523388724
  H   3.66846510382843      9.74112040838505      9.66968106296973
  C   1.09821219635132     13.67258939282073     14.27804757201474
  H   0.76223394531872     14.60208782762692     13.80769221651945
  C   0.15900956569052     12.81601569942599     14.85857135846521
  C   0.62649160215493     11.65905351350935     15.50565478005919
  H   -0.09475879102266     10.99351502438296     15.99034996752199
  C   1.98363905465693     11.33022463671423     15.55522047789126
  C   3.43225094382291     14.39689951666492     13.72465196626164
  H   3.12588261290663     14.72895909595486     12.72256745469717
  H   4.46065011562338     14.01925944531165     13.65965901251098
  H   3.46346883129799     15.28229954047436     14.38197688620787
  C   -1.31943226750576     13.11178285398242     14.80298713089903
  H   -1.51888102539944     14.12880439291130     14.43326704736823
  H   -1.78564836579229     13.00593559507131     15.79638698746469
  H   -1.83336073764234     12.40230806574054     14.13118265964659
  C   2.42805386873622     10.08989930960397     16.29601578883902
  H   2.99088550407957      9.40591049581294     15.64358716357745
  H   1.56156181925623      9.54327535356488     16.69498691715205
  H   3.09462930647967     10.35204703734047     17.13114832884223
  C   6.91155827877183     10.95026845262662     12.60207179351096
  C   7.84348085192996     11.81617472068193     13.22535259715955
  C   9.17629145994551     11.82729384352904     12.78368773783561
  H   9.88437856800165     12.50767201948207     13.26737043630571
  C   9.62503352794267     11.00890272669693     11.74134748276770
  C   8.70094407852558     10.13678329739892     11.15700029771093
  H   9.02801363829437      9.47714167586515     10.34688403425645
  C   7.36198435997838     10.08870302178252     11.56796884476580
  C   7.47732088511843     12.73329693448915     14.36950400773545
  H   8.31270022265215     13.40284189995684     14.62081613054819
  H   7.20619222359006     12.16085189427629     15.26813891269999
  H   6.60891701604498     13.36814520732375     14.13753733135483
  C   11.04541653369210     11.08563951036488     11.23771701313643
  H   11.42263860681603     10.09423498159573     10.93997032839615
  H   11.72518230183575     11.50245848266428     11.99692115113981
  H   11.10693315095002     11.73588050647282     10.34680159277147
  C   6.46942386941495      9.06576210955612     10.90211247634955
  H   6.83600157660793      8.81824095237130      9.89576264864251
  H   5.43227949389028      9.40185737305308     10.79834485811955
  H   6.43361850619066      8.13382497471211     11.49169454013552
  C   4.12239916440872      9.23719811417548     13.23309310830013
  C   2.78383235311096      8.95716262991009     12.85902642709614
  C   2.23857256361018      7.69370331068780     13.14103998427579
  H   1.20340870746075      7.49248610829718     12.84762414635961
  C   2.96284870390700      6.69781608921998     13.80253140628353
  C   4.26117089049404      7.01190054870003     14.22136808690721
  H   4.83118325585905      6.26802043985414     14.78709709963921
  C   4.85038007680931      8.25928024801017     13.96566137212541
  C   1.87732393464777      9.97060944371066     12.19915547579854
  H   2.10957741895437     10.09288063433720     11.13191932606360
  H   1.95712380146716     10.96642545413206     12.65431790451471
  H   0.82713337425061      9.65286881035260     12.27265455391792
  C   2.36818717309602      5.33556571955059     14.06155378426114
  H   2.62208618791768      4.63745963931903     13.24389320950564
  H   1.26970246013625      5.37811607048601     14.12541625497222
  H   2.75491043983759      4.89649927620814     14.99470607625758
  C   6.22591580479504      8.51043058932719     14.54782769206949
  H   7.00670440762691      8.54677265403767     13.77369186648161
  H   6.49439933064552      7.71208541626793     15.25502142085265
  H   6.26633932136445      9.46639403991731     15.09061673399129

67
4b - B3LYP-D3 def2-SVP TightOpt CPCM(Chloroform)
  Ge  10.92803152192212      5.16919278511959     11.46379244586328
  O   9.68444302993390      5.60772278768852     13.95973386204300
  O   8.72952791077956      5.16103855895437      9.71197213738857
  C   9.68936374007754      6.06659018357437     12.82902710967939
  C   9.64317471516030      4.42406598995533     10.04899299372968
  C   8.87367523090988      7.27511051169588     12.49132742417342
  C   8.88031024396203      7.85854076091252     11.21269036605903
  H   9.46450737834840      7.41464691085061     10.40847941575709
  C   8.12515343274899      9.00680579273792     10.95863331265358
  H   8.13718649357719      9.45406136837104      9.96140745872203
  C   7.35652697549876      9.58098285369665     11.97697096864107
  H   6.76710112813938     10.47986206196553     11.77591051560798
  C   7.34101217323261      9.00433852881013     13.25596510241471
  H   6.73909912113473      9.45201690507504     14.05136234602304
  C   8.09553591727643      7.86100294560532     13.51072217417915
  H   8.10134306148342      7.39946726099767     14.50066346918749
  C   9.74376561976067      3.03765501137713      9.49147694405685
  C   10.89967444861050      2.24833373930020      9.62402532986083
  H   11.76906606683119      2.62896188272233     10.16050077463395
  C   10.94600174548622      0.96635604033571      9.06967545104782
  H   11.85115311947860      0.36283857569898      9.17396161691240
  C   9.83458119159834      0.45684808448879      8.38903967070370
  H   9.86886081103588     -0.54983036025376      7.96357333797476
  C   8.67704903546814      1.23674701671879      8.25132313724659
  H   7.80914387810715      0.83914137902161      7.71854398359507
  C   8.63482339914424      2.52047597659315      8.79288901967619
  H   7.74510198740684      3.14541589487193      8.68931441930873
  C   12.05240526327557      6.61388697667499     10.70118612310959
  C   12.30501049294566      6.73852475708261      9.31304399510971
  C   13.03457068305066      7.84230087564072      8.84270024207208
  H   13.22784475183544      7.92652452791724      7.76861370294878
  C   13.53225146191202      8.82838927393286      9.70173854842948
  C   13.30493216042729      8.67113999479249     11.07408835324685
  H   13.71415461227587      9.41068006996540     11.77008267233768
  C   12.57938702823105      7.58744502596404     11.58838856536375
  C   11.83605376842053      5.72193350774023      8.29546570417157
  H   10.75747237073332      5.81737935753523      8.09314968197796
  H   12.01466228439837      4.68826444701842      8.62767602573727
  H   12.36170016547649      5.85364561675399      7.33839693290877
  C   14.28276378934879     10.02562206117100      9.17217581020230
  H   14.70142184061428      9.83367844333940      8.17230417595145
  H   15.10593312766779     10.31500600555827      9.84478328767087
  H   13.61231708035216     10.89931571914939      9.08756056365114
  C   12.41057280965839      7.50659741659016     13.09097557184249
  H   11.47434093482404      7.99155104020405     13.41386443450205
  H   13.23467239317697      8.02556898985658     13.60302917511240
  H   12.38762969604684      6.47323795949006     13.46813995270139
  C   11.85498575278584      3.72150634569803     12.44691857378061
  C   11.06031585547437      2.75357663762033     13.11189930007688
  C   11.68305425529025      1.71441844529789     13.82427407463207
  H   11.05426551167477      0.97488039604840     14.33088176474406
  C   13.07168537543351      1.58920060533049     13.89417925967081
  C   13.84468203010545      2.52827466379197     13.19748619349725
  H   14.93494484471206      2.42995570531831     13.20981443710972
  C   13.27088684453783      3.58203438039978     12.47316382775042
  C   14.21089997666420      4.50180088810750     11.72294716392840
  H   15.24136164127099      4.12008568322838     11.76748167432185
  H   14.21485142413947      5.52006917224026     12.13867172334674
  H   13.93476569329340      4.60040479430697     10.66215523714242
  C   9.54627077502101      2.74288129119233     13.09995620168629
  H   9.10587033303674      3.32947338520619     12.28400064225069
  H   9.14880624932622      3.16082955819296     14.03731975550164
  H   9.17179630427868      1.71271481967193     12.99662739279870
  C   13.72894244528587      0.48623145659043     14.68680440500889
  H   14.55453431795875      0.02357226191431     14.12169425993067
  H   13.01128239694727     -0.30210306759894     14.96038372577445
  H   14.16299888097771      0.88240906417946     15.62168308085922

73
4c - B3LYP-D3 def2-SVP TightOpt CPCM(Chloroform)
  Ge  0.90259022425974      3.22093451463860      9.55241824137521
  O   0.37871881539942      2.93203421246868     12.35417760504082
  O   3.34288757055157      2.97100331432536      8.07094347370270
  C   1.05681627417542      2.45164363318514     11.46094108078441
  C   2.91946326998779      3.37007660453360      9.14318564157356
  C   -0.06270610963438      4.96040739917265      9.62502549145006
  C   0.05728211352910      1.99806436876410      8.22772250479097
  C   2.13994471767838      1.45238137231999     11.72897401063798
  C   2.62103007003779      0.67088796731619     10.65990961020968
  H   2.17208195567141      0.76916586357290      9.66907714916755
  C   3.66116080542711     -0.23930981292889     10.82983664506936
  H   4.00839278955661     -0.83994061273624      9.98594323027184
  C   4.25896739640127     -0.35882534129516     12.08824215583549
  H   5.08834329606424     -1.05484038096889     12.24045405482104
  C   3.79997609803795      0.41818991645485     13.15478467023339
  H   4.28135572237668      0.32274796230570     14.13221808568547
  C   2.73594577827572      1.32448295910880     13.01343623971844
  C   2.30070873920662      2.13494737530056     14.20745114468326
  H   2.29320972360102      3.21093802069354     13.97462528834584
  H   2.97620927554924      1.96163866420233     15.05822933159818
  H   1.27319847380671      1.88266377362295     14.50896861998127
  C   3.83059134901918      3.78713150172382     10.25663019166901
  C   5.18021275052947      3.34484563771967     10.32091956479109
  C   5.93873393895112      3.71662344413286     11.44339833183375
  H   6.97264506220312      3.36759818560139     11.51687380199629
  C   5.41240478245705      4.51318683302839     12.46340229083554
  H   6.03694531960762      4.78312539654695     13.31930158142771
  C   4.08843459761890      4.95693213476474     12.38953804177864
  H   3.66208922795082      5.57991632227078     13.17922974472517
  C   3.30966850151437      4.57998416820864     11.29836438932620
  H   2.27147651666383      4.91712549619134     11.25852302377859
  C   5.81317617463469      2.47601203640447      9.26422657924740
  H   5.89264077173990      3.00747493248008      8.30425457277120
  H   5.20091180962287      1.58254164799930      9.06725085814690
  H   6.81675188573751      2.15438266178922      9.57966079011928
  C   0.51682199103001      6.18926670468381      9.21255121351502
  C   -0.23493584681787      7.37423206452546      9.31552238197940
  H   0.22415466690318      8.31460225216309      8.99496141637045
  C   -1.54502629307091      7.39145494387495      9.79957926782443
  C   -2.11815955339264      6.16614353465555     10.16273856618916
  H   -3.15432377728356      6.14718387160921     10.51549164437377
  C   -1.41110906488710      4.95971751774077     10.07884094881704
  C   1.91121090903425      6.32119571281074      8.63553973511696
  H   2.02933610960912      7.29393245387213      8.13616464209203
  H   2.13451500728535      5.54479333375823      7.89264827397921
  H   2.68867227476878      6.26203798726775      9.41166692248070
  C   -2.32579673781434      8.67614638148312      9.92805773731925
  H   -1.82213914977902      9.51232106488249      9.41978625610071
  H   -2.45004745418339      8.95369259206877     10.98942284657393
  H   -3.33824985486455      8.57223484868810      9.50443347579145
  C   -2.13441199790496      3.68754370996555     10.45812323036156
  H   -3.18050725137408      3.89216814009342     10.72755540184316
  H   -1.65185615153931      3.20877820768786     11.32228906893551
  H   -2.14062045713922      2.96576699221552      9.62611512121265
  C   0.07922951922924      2.37703037307565      6.85669674044269
  C   -0.48309587230413      1.53161239418439      5.89123127558160
  H   -0.45528907902283      1.83857382483597      4.84083095798662
  C   -1.08799202942452      0.31461591273506      6.22931642093897
  C   -1.14373919938975     -0.02537632531218      7.58310006950027
  H   -1.64185931898408     -0.95488629232740      7.87602699617085
  C   -0.59291084145818      0.78854640517861      8.58977084908162
  C   -0.76038352087007      0.30477393659500     10.01562079045509
  H   -1.54470447063572     -0.46439614513868     10.06957982434558
  H   -1.04616269593148      1.10928449493743     10.70494748731967
  H   0.16183867078917     -0.14831845796188     10.40935332543786
  C   -1.65407236096729     -0.59039492863232      5.16300005120688
  H   -2.20219891727812     -0.01592474253415      4.39876153429047
  H   -2.33598596794549     -1.34310990726070      5.58720123243708
  H   -0.84509119182741     -1.13041315078418      4.64000559104281
  C   0.67001206718557      3.68819079404781      6.39068827008196
  H   0.54238405885145      3.81654424353950      5.30624908075835
  H   1.74656055880038      3.72935044882797      6.60981739570520
  H   0.18625353439356      4.54473263502887      6.88617991891593

75
4d - B3LYP-D3 def2-SVP TightOpt CPCM(Chloroform)
  Ge  2.75577478199936      4.07056360654454      8.08584798441135
  O   0.31112253307437      4.94898732146314      9.23336897019976
  O   4.15775672718651      6.13368599677083      9.60639678370246
  C   1.47733142734463      5.30049741601606      9.12014113731349
  C   1.59738530792219      2.90188067759461      6.95517557665093
  C   1.87122316496459      6.67330704624412      9.58100393106347
  C   0.84637865673644      7.61207836372991      9.79324812226806
  H   -0.18363498962523      7.27108707093771      9.66823730654267
  C   1.12749940014596      8.93338566538120     10.13427009435772
  H   0.31691626292180      9.65120628667481     10.28035907053042
  C   2.46239243109355      9.33037650073519     10.28198765891941
  H   2.70120261843297     10.36479551394447     10.54387682815890
  C   3.50436876772646      8.41673216886892     10.10610767759182
  H   4.53640858312037      8.74026271219904     10.23898954884086
  C   3.21356838269818      7.08807920221540      9.76071978141114
  C   5.53948044367943      6.43384797523648      9.74035560288981
  H   6.06836478172593      5.50596090304560      9.49202753113862
  H   5.77588534077568      6.74099829838456     10.77256809598994
  H   5.84438844994717      7.22643513427251      9.03790220825635
  C   0.73058266498702      1.97857644724692      7.59902969638657
  C   -0.11505005438404      1.16321422214352      6.82914377636517
  H   -0.77924218670129      0.46077867812371      7.34312920704822
  C   -0.12925157749025      1.21271189933888      5.43156909592850
  C   0.76220071701889      2.09207549081192      4.80812300783973
  H   0.79688505004240      2.12530028924593      3.71432483637778
  C   1.62601633307498      2.92690712364184      5.53592769602233
  C   0.68847118098981      1.80370788999067      9.10184933800138
  H   1.67529204002789      1.52694674297242      9.50408630916055
  H   -0.02236439182685      1.01425629494697      9.38631201122211
  H   0.37353761745710      2.73506555703874      9.59243217954593
  C   -1.07752757470191      0.35827051298585      4.62593292446542
  H   -0.65283261165429      0.09758587849936      3.64358945713780
  H   -2.02521103280469      0.89449653724993      4.43879810209367
  H   -1.33055989059589     -0.57469195231970      5.15373026187903
  C   2.58434357846602      3.78578301807821      4.74086934356601
  H   3.63081774736547      3.58694023880189      5.01610772290864
  H   2.39711512575420      4.85529990644074      4.90104633768105
  H   2.48557139436860      3.58889904246681      3.66323026209082
  O   5.20101144178035      4.94652875472036      6.93789822436677
  O   1.35588730974143      6.13476347330112      6.56449728082290
  C   4.03529381444225      5.29931057524120      7.05142171732037
  C   3.91331561237838      2.90141488126823      9.21689053093726
  C   3.64275529453215      6.67261762462432      6.59072608240072
  C   4.66846801820553      7.61057124814311      6.37909362219902
  H   5.69813623120329      7.26868410809988      6.50452504425615
  C   4.38850719918448      8.93222395258425      6.03836515089960
  H   5.19970824676922      9.64945199298387      5.89279257167884
  C   3.05400130080268      9.33035523858889      5.89033297387667
  H   2.81611776776970     10.36504195992052      5.62864496259004
  C   2.01118728302752      8.41752950064807      6.06563716950328
  H   0.97945989415513      8.74193647576949      5.93244560292497
  C   2.30084355204855      7.08854876833708      6.41072915289395
  C   -0.02551630292831      6.43598818589280      6.43017730553374
  H   -0.55514100429275      5.50821189767486      6.67732170115013
  H   -0.26133333079767      6.74425124736060      5.39815913060032
  H   -0.33021252104075      7.22820677535092      7.13316836678810
  C   4.77944553757486      1.97731717453714      8.57323598487130
  C   5.62494494800393      1.16198579201416      9.34332609436332
  H   6.28868795522097      0.45900038613631      8.82951642878989
  C   5.63951829898539      1.21214044112743     10.74086756789149
  C   4.74860081355712      2.09218069725694     11.36413752738137
  H   4.71421285185674      2.12593220638728     12.45792740108655
  C   3.88499260415318      2.92709225503606     10.63615233622732
  C   4.82068753529624      1.80130551534322      7.07051926833296
  H   3.83380325253546      1.52325005284254      6.66931027827254
  H   5.53203299494778      1.01222829310986      6.78626834682615
  H   5.13436923257772      2.73241071644692      6.57865837452974
  C   6.58770282263063      0.35779428634436     11.54670353987420
  H   6.16276499594204      0.09697542216868     12.52890795148422
  H   7.53521670675274      0.89420163479578     11.73417645401636
  H   6.84106205361670     -0.57508070431309     11.01891787471441
  C   2.92734667506924      3.78683807693627     11.43110826327058
  H   1.88066175241697      3.58867442090161     11.15617699762933
  H   3.11516086703819      4.85620864811159     11.27069676412529
  H   3.02611709357897      3.59012934634286     12.50877847961104

73
4e - B3LYP-D3 def2-SVP TightOpt CPCM(Chloroform)
  Ge  9.54495686111387     10.73345888938688     -0.25797127132637
  S   11.66470689570666     14.92850620641024     -0.68719288731777
  S   6.52375800199607      9.96732952258535     -3.76605031899319
  O   9.20026454296165     13.38619828177323     -1.17723445076695
  O   9.14689966764171      9.18638060951912     -2.62000530808617
  C   8.65315947220624     10.10998434833418     -1.98689117585974
  C   7.37049882019948     10.69538843507043     -2.39091043664964
  C   6.66262628306633     11.72751287625554     -1.82294131746833
  H   7.02447999360410     12.30682853536214     -0.97573156482748
  C   5.41275950566480     11.97690546662120     -2.47521816123809
  C   4.43388450372110     12.94824282226475     -2.16785403998459
  H   4.59814352864485     13.63563224346636     -1.33401122616012
  C   3.27623187210248     13.01412116877269     -2.93239751843065
  H   2.51280388437511     13.76162193190954     -2.70258553529748
  C   3.07307542630254     12.12139425034744     -4.00930116561696
  H   2.15466395390200     12.18994923931428     -4.59842154582881
  C   4.02154868399974     11.15438745731731     -4.33474192022722
  H   3.85885693401704     10.46723189483052     -5.16827667661984
  C   5.19257236427308     11.08435686917926     -3.56377600857406
  C   8.11879435293890     10.64847129725991      1.11562397142395
  C   7.89340651799471     11.68527263042307      2.05421098683273
  C   6.79108517653399     11.60041422255838      2.92025953603109
  H   6.62697062943338     12.40582002473134      3.64301476298249
  C   5.90722617454637     10.51611155093038      2.89948721706358
  C   6.17298584523442      9.47726180992499      1.99946668357920
  H   5.52033526581107      8.59818872061744      1.99260672381459
  C   7.25826957278865      9.51997014948270      1.11357558923845
  C   8.80290740794253     12.88645203397976      2.19467103639219
  H   9.86712350688353     12.60895230487553      2.15447257055411
  H   8.63245709134213     13.39447536779007      3.15512638887467
  H   8.62922655087125     13.62706447536804      1.39818207381615
  C   4.70726035118529     10.46032391471768      3.81251352366801
  H   3.78789486837892     10.73143928695254      3.26389794542131
  H   4.80596358960255     11.15766504636095      4.65840379388741
  H   4.55428219357134      9.44556690868843      4.21376744596910
  C   7.46568755742686      8.32672842401081      0.20462757800987
  H   6.93682796914029      8.45510672088993     -0.75431134263440
  H   7.06892538930233      7.41228788590104      0.67054903143489
  H   8.52441073856443      8.14179202575602     -0.03090261491993
  C   10.03466966881675     12.68667092653723     -0.61572529963987
  C   11.33492998938978     13.25022928047864     -0.22976958840029
  C   12.36890188603936     12.68717743444550      0.48249963914004
  H   12.35607989119535     11.66466150263403      0.85699558495548
  C   13.22996740589208     14.85626251724329      0.08907080810647
  C   14.18694966931328     15.88086891109092      0.16269803648855
  H   13.99885402861481     16.85561444442218     -0.29311688415690
  C   15.38088730152990     15.62201504845444      0.83164801155546
  H   16.13755781394791     16.40811898294421      0.89962545133029
  C   15.63255178989920     14.36279205966281      1.42319758039567
  H   16.58027459020519     14.19182312771498      1.93983180612003
  C   14.68891689436692     13.34663821484453      1.35194706335061
  H   14.87705712832280     12.36988678812833      1.80523321979724
  C   13.46830940032973     13.58215024666263      0.68013341558293
  C   11.16012980529750      9.62545741663201      0.00722616476392
  C   12.12229587153554      9.58094222315546     -1.03581330423477
  C   13.29916806091980      8.83541668341675     -0.85926538942457
  H   14.03529793290616      8.81542893728971     -1.66923025158643
  C   13.56509333539863      8.13247174412592      0.31884885897237
  C   12.61977237735988      8.20877338748644      1.34999515034179
  H   12.81969214271648      7.68774953827980      2.29163279639991
  C   11.43037674840993      8.94094341810563      1.22374590422807
  C   10.50675199253738      8.98139061348646      2.42258140575470
  H   10.27741684960081     10.01199813123907      2.73364945978686
  H   10.96396604902610      8.46684812367246      3.28018635969426
  H   9.54129970114480      8.49597617808542      2.21732295636512
  C   11.96739772984053     10.30950052643680     -2.35335691300642
  H   11.45398687424359      9.67165037385738     -3.08796111080731
  H   12.95105610016690     10.58595773178656     -2.76121962989547
  H   11.37972489593295     11.23450588641751     -2.27308233372740
  C   14.82001909847976      7.31072133557329      0.47997182114782
  H   14.60816882435106      6.24021199100707      0.30997693231308
  H   15.23126936730894      7.39970769548630      1.49827096768012
  H   15.59833183996761      7.61173272925589     -0.23782006155734
