2
HF
  H          -0.82858314102691     -0.00130228152255     -0.60612411196966
  F          -0.48386408797309      0.72765174352255     -0.15637332103034

41
Cp*_Rh_NBD
  C          -2.62797835269555     -0.75280726955626      0.24151820254471
  C          -1.10004017213543     -0.93002109137894      0.31760028247110
  C          -1.46327298452254      1.30348806290841      0.33095388210317
  C          -2.85655444978152      0.65165087344362      0.24941330175854
  H          -3.34397083844578     -1.52417231046489      0.50551500506106
  H          -3.77875030927621      1.15224979826433      0.52588537050074
  C          -0.67963393741193      0.27939403884107      1.18366587770503
  H           0.40323350268822      0.45558387922286      1.17048638152341
  H          -1.04889551487919      0.21336210032010      2.21473536448856
  C          -0.75778275847036     -0.44133696485661     -1.10176958231387
  H          -0.12539714522794     -0.98663977122403     -1.79478969374698
  C          -0.98643130521827      0.96496664427784     -1.09379530450308
  H          -0.73349325710598     -1.91831843151319      0.59877530613143
  H          -1.42864421741853      2.35359790182686      0.62457218265680
  H          -0.55721878957022      1.68908336431817     -1.77857617546163
  Rh         -2.73692923084982     -0.03145254123276     -1.76068258904449
  C          -3.89141340153669      1.02653021177043     -3.38721811453331
  C          -4.78128708607986      0.16720301204229     -2.66888842327046
  C          -2.87014021405529      0.19023970941787     -3.96085596053265
  C          -4.36020724362026     -1.20262028297233     -2.87012518234352
  C          -3.19234389909203     -1.19087160910821     -3.67617406840487
  C          -4.03413228522997      2.50270781906584     -3.57448946063857
  H          -4.62571939961891      2.73564766735787     -4.47090863816009
  H          -4.53243755428145      2.96773393083141     -2.71950694847769
  H          -3.06019576071531      2.98693896580843     -3.68757248480473
  C          -6.01506004066072      0.58622748711041     -1.93613252654226
  H          -5.94669399718940      1.62539594497088     -1.60322947084484
  H          -6.90425341299493      0.49846144946375     -2.57488397157539
  H          -6.18507100748819     -0.03496922765368     -1.05125129957009
  C          -5.08313896429454     -2.40901395427639     -2.36539867143291
  H          -5.54849143339558     -2.21909557355865     -1.39364687535734
  H          -5.88226738437242     -2.70872044925282     -3.05710107831203
  H          -4.40779937387713     -3.26099559305553     -2.24871136960501
  C          -2.45264429795828     -2.37986931981225     -4.19810127636423
  H          -2.56480275942842     -3.24400913434248     -3.53758919487530
  H          -2.82057368084043     -2.66994390656971     -5.19197623324358
  H          -1.38253431951049     -2.17444781918401     -4.29386333854182
  C          -1.75320084244018      0.64880821833728     -4.84255071634158
  H          -0.86292121080779      0.02563110916414     -4.71385813131327
  H          -2.03884943878600      0.60215017172266     -5.90200650919928
  H          -1.46978755140448      1.68141773952626     -4.62117651758957

24
HBC6F52
  C          -0.99943451115082     -1.39416095359182     -1.21421792735324
  C           0.30905758434156     -0.99346607143016     -0.99366384842476
  C           0.67811801293212     -0.12936290057010      0.04774653243801
  C          -0.37338761804286      0.35134072244760      0.84027095748075
  C          -1.69490617129579     -0.01120780148116      0.63603081159225
  C          -2.00552069598328     -0.89384824589440     -0.39431201304031
  B           2.15253135547321      0.31957448872445      0.19095531536449
  H           2.82056280490266      0.33621671655996     -0.79291647724915
  C           2.82320110618590      0.74907647434795      1.51828753770851
  C           2.48362722568340      0.23404363648777      2.77696175654752
  C           3.91280137089708      1.63200810688383      1.49614214899161
  C           3.15659542512945      0.58090159140970      3.93731376014071
  C           4.59499856734654      2.01812181636558      2.63924505251660
  C           4.21416166447412      1.48277396539443      3.86526958078064
  F          -0.13296196117847      1.23720384400418      1.81411595641568
  F           1.24556453227991     -1.49468954177732     -1.80554303407308
  F          -1.30673169312032     -2.23920580382111     -2.19905196400315
  F          -3.26701639609475     -1.25493734815593     -0.59806050458254
  F          -2.67031333562639      0.47845214967654      1.40255986606692
  F           4.31241690834582      2.16593950646681      0.33736551063172
  F           1.50374858737162     -0.66998326146971      2.89338966577362
  F           2.81399809636284      0.05821309865203      5.11553235145814
  F           4.86546504695320      1.82827931552274      4.96971559599711
  F           5.60945000381322      2.88170548524815      2.58017570882190

65
A
  C          -3.11711609980932     -0.48502547614225      1.45461282511832
  C          -2.35644907247944     -1.82990092383712      1.42300447139712
  C          -0.84082569467280     -0.22408218978426      1.90475202726481
  C          -2.16596937589281      0.52535893257185      1.88192753559915
  H          -4.15649682210006     -0.48316970298891      1.77758296498978
  H          -2.35357956856822      1.31011550748607      2.61425125768022
  C          -1.26657858009780     -1.58186499449509      2.49238567367168
  H          -0.47858635981577     -2.34619165945700      2.49621875965604
  H          -1.67015827174597     -1.45746807065181      3.50245808546236
  C          -1.45696155358062     -1.90169997656065      0.17428981645693
  C          -0.56868630046379     -0.63639181404434      0.34527138807757
  H          -2.98756350392467     -2.71182869166466      1.56239671536336
  H          -0.01200167504940      0.29136231627227      2.39594917652187
  Rh         -2.67197094610919      0.87506875493798     -0.08286349607042
  C          -4.43431958175620      1.23392313722064     -1.42069525772853
  C          -3.28957616837681      1.41662086916167     -2.21761958537156
  C          -4.31433534242933      2.15665017754187     -0.29091745418882
  C          -2.50254499749112      2.52496782119943     -1.66626200601154
  C          -3.15816560189153      3.02131253235286     -0.52557014075939
  C          -5.58169384968270      0.30998296459038     -1.66100221959384
  H          -5.94966533189578     -0.11883840829229     -0.72452158400175
  H          -6.41999129844948      0.83885069660714     -2.13542455569993
  H          -5.29844465217335     -0.51928240755060     -2.31422953438450
  C          -2.93182528647567      0.67895648124974     -3.46638528212953
  H          -1.86162546962296      0.44972907683047     -3.50301567715509
  H          -3.47654344843279     -0.26534118751843     -3.54361873450106
  H          -3.16553476363038      1.27603740765079     -4.35857293595777
  C          -1.25014078165732      3.05339635228218     -2.28629539532854
  H          -0.57821687500835      2.24390922387524     -2.59283597947204
  H          -1.47319216521605      3.64240940067928     -3.18652749491529
  H          -0.70415840469890      3.69867183755250     -1.59356236604089
  C          -2.78283627123276      4.20300405065913      0.30480190920003
  H          -2.98616156876934      4.02349276338747      1.36471401278993
  H          -1.71956925564064      4.43893111015246      0.20977234856987
  H          -3.35306163649808      5.09320516819514      0.00559169452880
  C          -5.36015472093652      2.38993672812826      0.74798490249252
  H          -5.91971642035781      1.47537757968853      0.96120816436097
  H          -4.91652906879584      2.74052239659101      1.68438723400332
  H          -6.07769545409074      3.15123708731460      0.41244711277665
  B           0.97973271065046     -0.70453545333969      0.21968882741643
  C           1.83579776309447      0.50623746741502     -0.29429936410961
  C           1.46700864796405      1.84599175369229     -0.11360804726680
  C           3.02504981784253      0.30673742738618     -1.00884625014367
  C           2.21124685065215      2.90978626842358     -0.60067743037711
  C           3.78570443681641      1.34579997153390     -1.52451428943676
  C           3.37575453842490      2.65725563118562     -1.31547024361130
  C           1.74210102787005     -1.99664413683276      0.71376323446483
  C           1.74400715353867     -3.18369152956523     -0.00761746627048
  C           2.45067670983890     -1.99732231230301      1.90825827616743
  C           2.40055746107872     -4.32511737944998      0.42922207873818
  C           3.10984288084461     -3.11978931597369      2.38994649369158
  C           3.08165294728612     -4.29104758402320      1.64131999586080
  F           2.49177607469054     -0.87364118848912      2.65006642099279
  F           3.76832335365673     -3.08752859530200      3.55100581430646
  F           3.71387003662451     -5.37857387861399      2.08092426367765
  F           2.39526853651375     -5.44416400337252     -0.29893885695679
  F           1.13030109154162     -3.22731942348888     -1.20485568509751
  F           3.46113715135682     -0.93522019426707     -1.26376555615362
  F           4.89848879880061      1.10168232842465     -2.21896014778330
  F           4.09650058757001      3.66606432954664     -1.79500818344674
  F           1.82493977967911      4.17057839421398     -0.38535862542523
  F           0.37344834930323      2.15607402793527      0.59332258917808
  H          -0.87995148305715      0.20455173126852     -0.34314603982474
  H          -2.01487217779215     -1.87333051201473     -0.76495222357996
  H          -0.86615997206925     -2.82483688208136      0.19911696831859

65
B
  C           1.10904154049110     -4.97158727426744      0.81503679298660
  C           1.47042070234170     -3.96678167400653      1.88994910360798
  C          -0.54960361731093     -3.38763826553537      1.08512902874407
  C          -0.09436441416865     -4.63039225051388      0.33988421725841
  H           1.77513519282978     -5.73598528875140      0.42899588156296
  H          -0.60652546668704     -5.06189806173806     -0.51483160588710
  C           0.07610510190534     -3.66070055673458      2.46841610834476
  H           0.07168619363639     -2.79344049720404      3.13780539037187
  H          -0.37455741878598     -4.52428501948943      2.96782009825131
  C           1.76054242568478     -2.62220763271284      1.15160632338115
  C           0.36990443176037     -2.23088148840079      0.52496730649603
  H           2.25048830140554     -4.26478386037335      2.59484679894854
  H          -1.61862003551575     -3.18451334441733      1.05574297174588
  Rh         -1.50406554626736      0.59109394855686     -0.29105090611671
  C          -2.84616922073181     -0.78387468855857     -1.50838031067100
  C          -1.85669777882683     -0.09141519449698     -2.28195746760816
  C          -3.64741728239782      0.22332436302695     -0.89114460626494
  C          -2.16394486972937      1.35434349829061     -2.24607312240103
  C          -3.26359954578907      1.53814933805590     -1.38518348791371
  C          -3.00819422871728     -2.26398035004455     -1.41811059318576
  H          -3.52169331380985     -2.55906357201587     -0.50085523543553
  H          -3.59295241446620     -2.64213182359025     -2.26726486294664
  H          -2.03829365732514     -2.76885004940090     -1.42832236428864
  C          -0.83058406773057     -0.72062438708636     -3.15601766815472
  H           0.06572252721863     -0.09898263677167     -3.23540124083838
  H          -0.53221206665918     -1.70160002109298     -2.77775882404091
  H          -1.23221805544567     -0.85435934001647     -4.16961711019004
  C          -1.49457002145828      2.38666678671895     -3.08296781617346
  H          -0.44884269747517      2.13622777548449     -3.27615572342262
  H          -1.99786937846264      2.45515155834926     -4.05667557979325
  H          -1.52885479622094      3.37500974047596     -2.61733647562880
  C          -3.96908820097429      2.81620478192871     -1.07362129850911
  H          -4.33943241311776      2.82634149022982     -0.04476674164446
  H          -3.30618159793920      3.67650227554919     -1.19568607459803
  H          -4.83348562102884      2.96043268252055     -1.73613688732569
  C          -4.80402794209938      0.00930438087569      0.02387396356200
  H          -4.92143802182528     -1.03667498432304      0.30605665192363
  H          -4.70461717167394      0.60031899369840      0.94050765831336
  H          -5.72464708141123      0.34041779691099     -0.47397526516601
  B          -0.03117772660355     -0.72074671563073      0.85902062238571
  C           0.64130511393854      0.49221182095642      0.13824078856894
  C           0.09192710013737      1.83334025496067      0.31079630212805
  C           1.59187125199605      0.38580739612656     -0.93019755605588
  C           0.53477138118124      2.92829489755309     -0.49578009462138
  C           2.00273382883284      1.44385292187504     -1.68359792864819
  C           1.44336838458740      2.73350853870711     -1.48363844687741
  C          -0.74383223377592     -0.41097941621449      2.26759200095857
  C           0.01588914934692      0.16497608230662      3.29546452217687
  C          -2.03357635969699     -0.78738346904057      2.64002300151634
  C          -0.46004813591798      0.36342457089089      4.58071653633523
  C          -2.55731620574690     -0.58859655349678      3.91089321492026
  C          -1.76359364951181     -0.01103698731660      4.89009790046529
  F          -2.86472952813325     -1.37365834711646      1.75114004647696
  F          -3.81470783223043     -0.94876812374158      4.19723672544598
  F          -2.24506477708382      0.18270506394775      6.11774972870835
  F           0.31318949068905      0.90160004127670      5.52838884914451
  F           1.29156679050241      0.51210067808253      3.06580359821512
  F           2.18509482230080     -0.79587356149858     -1.17539126423235
  F           2.93520390961877      1.30365201467543     -2.63720028343844
  F           1.79412665204545      3.72012927896907     -2.31770973267520
  F          -0.02069911266590      4.13395421544704     -0.30613834419905
  F          -0.32503695793810      2.25693289469528      1.56560807110766
  H           0.43258947376253     -2.34802668760289     -0.56481000650193
  H           2.54137776469902     -2.72480449355403      0.39477581437146
  H           2.09786693244424     -1.87203746438705      1.87797390703067

65
B-C
  C           1.09889219892743     -4.89482665220395      0.51071909438884
  C           1.36855103809402     -4.02787764216626      1.72274017328363
  C          -0.54115084749276     -3.29777388032268      0.78815634077884
  C          -0.04166012096939     -4.46358783690379     -0.04251885664692
  H           1.78303898193095     -5.63556272985841      0.11046790095042
  H          -0.46866941553996     -4.78116322815440     -0.98917959806365
  C          -0.06765060481466     -3.73548017753967      2.18857570951530
  H          -0.11934821137036     -2.94287877762178      2.94064122307847
  H          -0.59203641001975     -4.62918349016623      2.54113900506597
  C           1.76804006173572     -2.62001467838719      1.17436846899233
  C           0.46367632974654     -2.11570256816646      0.44811644399154
  H           2.06683873262790     -4.42635602330439      2.46269276508499
  H          -1.59266289115264     -3.04168470227707      0.68404754599122
  Rh         -1.60796087278198      0.59314006582473     -0.49827632225974
  C          -3.06869469127136     -0.88160579510301     -1.48829051212205
  C          -2.06675056481896     -0.34743303091138     -2.38252594369452
  C          -3.75535585166066      0.22673504109148     -0.93999328769773
  C          -2.27681051294305      1.09104736003226     -2.51908033883140
  C          -3.29482732672508      1.45682817311400     -1.59964372304218
  C          -3.36195238506268     -2.32498115569852     -1.25850838092814
  H          -3.72635090557622     -2.51254712139292     -0.24596060017891
  H          -4.13481396456555     -2.66645706050064     -1.96036741002682
  H          -2.47836550397308     -2.94671185617023     -1.41825394394092
  C          -1.11218072470708     -1.16044562017469     -3.18886485788033
  H          -0.21510211952417     -0.59065854553129     -3.44402337557074
  H          -0.80099341012508     -2.05661279712495     -2.64584630583322
  H          -1.58459687061236     -1.48178202962935     -4.12672248070064
  C          -1.54290065081531      1.98924914950474     -3.45655838913770
  H          -0.49811582174548      1.68444445564293     -3.56479495210776
  H          -2.00012975467715      1.96029188747656     -4.45398181752939
  H          -1.55588489450919      3.02503645237864     -3.10906373521987
  C          -3.86906985219873      2.81086769449965     -1.35940594779183
  H          -4.06268918214681      2.96886388208566     -0.29508052966251
  H          -3.18884620504313      3.59807857164700     -1.69134744343145
  H          -4.81982829128268      2.92904367184002     -1.89617573904626
  C          -4.82783309147429      0.19922650113079      0.09332849137240
  H          -4.92831693211184     -0.78825034254879      0.54527312869254
  H          -4.61934627865135      0.91824026621576      0.89244111792589
  H          -5.78959484080224      0.47666631209287     -0.35691755956830
  B          -0.00356090596318     -0.66427455619141      0.89049495241666
  C           0.56591119206039      0.61277252661056      0.13000960313596
  C          -0.17098837699940      1.80489814202403     -0.02343635900061
  C           1.87712388721699      0.68538024280360     -0.40635660420702
  C           0.33278565535185      3.03393613549100     -0.41284382795123
  C           2.42984247764985      1.88911812925379     -0.78441290562276
  C           1.65262712205704      3.06601824804309     -0.80180088175959
  C          -0.55902972088046     -0.42706115433119      2.36114629944048
  C           0.25666640007362      0.18286034147731      3.30902583969949
  C          -1.82571345150208     -0.78191130639487      2.80761498504116
  C          -0.14213988846914      0.42633884704111      4.61575405370504
  C          -2.27310850030671     -0.54536910862259      4.09756620018413
  C          -1.42059184557676      0.05835776385130      5.01282296004651
  F          -2.71131437913731     -1.34358084118203      1.95331845125545
  F          -3.51410182700043     -0.88800122907288      4.46793650503889
  F          -1.82887369606407      0.28409946800466      6.26416757649959
  F           0.68596320627011      1.00434100214980      5.49298871532612
  F           1.50651242339447      0.56049368362833      2.96929213996614
  F           2.69508243574352     -0.37391563224320     -0.37989563245217
  F           3.72255320429388      1.97625653700840     -1.11862544354786
  F           2.18926016901644      4.17390856787315     -1.31238428284214
  F          -0.46391759895938      4.09318277334378     -0.61468192784068
  F          -1.54680145172546      1.80736258679925      1.32081391238785
  H           0.64370639789430     -2.12028077657991     -0.63537435264554
  H           2.61865501839023     -2.67350707340841      0.49215858351325
  H           2.05000724445771     -1.96674682622118      2.00926378112278

65
C
  C          -2.91038930335532     -1.28428711013105      3.30180223057150
  C          -1.98573166135933     -2.44973529304148      3.02016557001984
  C          -0.76204337725330     -0.56083908914426      2.88388903238038
  C          -2.18632962661923     -0.16115487394087      3.21647606353242
  H          -3.98469340405555     -1.36271376873151      3.43514802154624
  H          -2.52085152222159      0.86896583253684      3.23775061265527
  C          -0.67068766983002     -1.91213127650690      3.61649946545721
  H           0.20317271812572     -2.51338289593224      3.34666731818361
  H          -0.72040124473613     -1.78848282714737      4.70235318206772
  C          -1.63128054631047     -2.38390534960321      1.49746370676063
  C          -0.83958922749719     -1.05173977913965      1.35738555832935
  H          -2.32273539631146     -3.43466957921406      3.35177807798502
  H           0.00188374011917      0.19320606126556      3.07430133763686
  Rh         -1.54874708988306      1.54679051874770      0.02353103425568
  C          -2.58740743197976      0.58003147258069     -1.60556636615251
  C          -1.94660002906234      1.76231513239733     -2.06984042790362
  C          -3.63819144022525      0.97317627341083     -0.64907442680188
  C          -2.50068528647363      2.87504846743098     -1.31219474180827
  C          -3.59047064034054      2.36247705523375     -0.48138131320829
  C          -2.35265914187114     -0.80576691889192     -2.10266454011926
  H          -2.62176327663407     -1.55312988361812     -1.35207387594590
  H          -2.95764748874553     -1.00010270621270     -2.99823786023428
  H          -1.30265003419006     -0.95977126486942     -2.36459652516871
  C          -0.92534472441131      1.85425572807995     -3.15069160524647
  H          -0.26644738556722      2.71303029707649     -3.00502571478129
  H          -0.30437583517426      0.95574291806635     -3.18713864839956
  H          -1.41945550352949      1.96666301727159     -4.12410662854447
  C          -2.23473584711968      4.32476678936717     -1.51082144090730
  H          -1.33274081135222      4.50012852185972     -2.09600165733882
  H          -3.08653269611016      4.77260035052613     -2.04107877258544
  H          -2.12849047958314      4.83922863546704     -0.55186275681604
  C          -4.36903984732586      3.21277355475298      0.46219609825542
  H          -5.12105716041101      2.63462600420086      1.00206273080845
  H          -3.69475078563987      3.66205372269616      1.20137663513363
  H          -4.87813144784768      4.02317983908258     -0.07197772843705
  C          -4.54668021598938      0.00788972286546      0.02844431928682
  H          -3.98356010726827     -0.78970185860064      0.52248538738510
  H          -5.15790463209914      0.49656859348297      0.78869997366762
  H          -5.21275839563232     -0.46114780968018     -0.70661246618449
  B           0.59371878556393     -1.06149400945341      0.70860622245150
  C           1.21760562401304      0.20459935034265      0.06829504348137
  C           0.47372774904410      1.41258986143653     -0.12740163807336
  C           2.59459344769009      0.24494575688476     -0.23850108154084
  C           1.15656392224609      2.55431179246953     -0.49750700593914
  C           3.24979704699222      1.39701034340002     -0.63505865951167
  C           2.52141096776772      2.57163208946901     -0.75244617833085
  C           1.42716375160702     -2.40626216922762      0.82771999278676
  C           1.22482550826449     -3.43470105054188     -0.07822567160728
  C           2.36729815298846     -2.63814173703038      1.82092821389087
  C           1.91294544338240     -4.63900382108576     -0.02267263809155
  C           3.07296591721820     -3.82789977588692      1.92361882967328
  C           2.84326183587933     -4.83438421064148      0.99095216740749
  F           2.62224042009499     -1.66878412250372      2.72032148995263
  F           3.97167523894075     -4.01596889235815      2.89414553353797
  F           3.51528601439782     -5.98450247820084      1.06936083163155
  F           1.69310342556693     -5.60297694159937     -0.92283262350133
  F           0.32441589158410     -3.26160972886888     -1.07315158189182
  F           3.37201373370656     -0.85062425292058     -0.15760835139886
  F           4.56076025998235      1.39232314409652     -0.90263733818400
  F           3.13800832587779      3.69391622908759     -1.12682069837036
  F           0.51441713903209      3.73646781374477     -0.66313082061721
  F          -1.30484884769476      2.36101334418261      1.81027467585177
  H          -1.48932976705802     -0.31471506398836      0.82218580157451
  H          -2.52589607401051     -2.41864291308493      0.86652666910438
  H          -1.01363565730597     -3.24668378171526      1.22765795637905

65
D
  C          -2.82562306533365     -2.88216271225701     -0.29834219296648
  C          -1.07117495938328      1.57554622569480     -0.32032340813868
  C          -1.95634870836157      0.49933122720618     -0.07791744072867
  C          -2.04797946123685     -2.12364202313734      0.82286582161766
  C           2.97600785730872      1.21644181776403     -0.50121769240544
  C           2.98673748436177      0.83645763626376      0.86264997739732
  C           2.21036694838795      2.45189746047438     -0.65691232238204
  C           2.18012246533749      1.80070261287813      1.56991782728088
  C           1.77143942614640      2.85124174379998      0.65462851157655
  Rh          0.83120711024162      1.01189025377976      0.11562997947823
  C          -1.56988432494899      2.78458948514729     -0.76404203602965
  C          -3.31024998851913      0.72175824168718     -0.23281965166001
  C          -3.81180355418185      1.95015019761950     -0.66254265411090
  C          -2.93450089248553      2.98624910179879     -0.93898113450196
  F          -0.76727810475965      3.83561524911060     -1.06742563240321
  F          -3.40598397340172      4.16630547875956     -1.36824058780933
  F          -5.12725376725432      2.13623523864464     -0.82300533231063
  F          -4.22642400001715     -0.24351767225157     -0.01087497878548
  B          -1.17471506575136     -0.85782926112921      0.34597166020191
  C          -0.01813485902429     -1.15973555908858     -0.83749824889405
  C          -0.24247615161693     -0.93353566194991     -2.20801938511422
  C           1.15310295846560     -1.88980935382737     -0.55992767689843
  C           0.62086555195328     -1.35981226412796     -3.20993533889166
  C           2.03396509322140     -2.33356420947769     -1.53196288410885
  C           1.76692090907551     -2.06394409386947     -2.86778649719458
  F           1.45700393104106     -2.23241920515172      0.70129671236902
  F          -1.35308065206663     -0.31842446001597     -2.62766449555332
  F           0.36477208517224     -1.10342219216418     -4.49715451344330
  F           2.61750895551314     -2.46401018207477     -3.81224038041055
  F           3.14988432874288     -3.00224935452265     -1.20320619345546
  C          -1.28448898816356     -3.30892534294592      1.53513574691857
  C          -2.49437941122674     -4.38749355552394     -0.02751036430226
  C          -1.00868246601977     -4.26860972054883      0.35863076453735
  C          -3.10027343331419     -4.72032201472378      1.32084091955251
  C          -2.37766452250548     -4.08279783607583      2.24998223290978
  C           3.66924761901548      0.54418896582099     -1.63060750781790
  C           3.68479583921177     -0.32440662803510      1.48614600958607
  C           2.16756934132912      3.24327322246229     -1.91972694026488
  C           1.17153025600915      4.14791669659083      1.08382700467747
  C           1.87541336737470      1.76589869330770      3.02407260257610
  F          -0.29439725047921     -0.35073582722828      1.48203362919170
  H           4.04933757710912     -0.44173169753798     -1.35921604369902
  H           3.00950768976693      0.44014037308541     -2.49791636027833
  H           4.52051127100653      1.16048136079173     -1.94878979447754
  H           3.14834162787125      3.70285233651193     -2.10249249045362
  H           1.93384878815447      2.60617322286689     -2.77721431542540
  H           1.41743559924962      4.03080377884402     -1.87594803004215
  H           1.85396128434279      4.64314785397677      1.78594755082520
  H           1.00338259892666      4.81269527139036      0.23811235196229
  H           0.21425003879336      4.00360816764106      1.59192167286090
  H           2.72868586813747      2.16020097810273      3.59247284758011
  H           0.99841775074802      2.37224084802555      3.25999874912675
  H           1.68855316379232      0.74328243249730      3.36210890812647
  H           4.61419840060886      0.00824735357824      1.96602971409034
  H           3.06370735832447     -0.79765533960333      2.25059954908271
  H           3.94037211652065     -1.09017985263518      0.75115366569371
  H          -0.43622904842456     -3.00181996808838      2.14828874729885
  H          -2.76781372834102     -1.71504696479147      1.54748208623585
  H          -2.46471392213448     -2.60566718323030     -1.29879230190021
  H          -3.90031536571019     -2.69156924192555     -0.27396261529110
  H          -2.74580741277445     -5.05738912577638     -0.85379567594133
  H          -4.02988008571610     -5.25991802614545      1.46837888398083
  H          -2.60446782507161     -3.99300684545362      3.30766007874960
  H          -0.40486610003804     -3.83363289665991     -0.44501080068529
  H          -0.57284471299950     -5.21900057414774      0.68349899329127

65
E
  C          -0.18762494500937     -0.12762220823697      3.01715331435605
  C          -1.00734915956033      1.36734243972202      0.01888133251673
  C          -1.81786977042499      0.21930231389243      0.18685096650752
  C          -1.09560216646200     -1.19917231968327      2.37011260675804
  C           2.58756096290518      1.06209531742110     -0.81752083547301
  C           3.15160742100098      0.70398374526866      0.47425910964312
  C           2.04696868976266      2.40549670698956     -0.73708599788481
  C           2.85486809245492      1.75464553641022      1.36537734563985
  C           2.13919825922643      2.81104075311349      0.63645723741297
  Rh          0.93007182724015      1.05036450155657      0.49270688612153
  C          -1.60009726976042      2.56182467013840     -0.36376033750643
  C          -3.17823884013895      0.34129129696769     -0.04531210902114
  C          -3.76212459723246      1.53683718490549     -0.44462224838420
  C          -2.96302246801014      2.66433732980004     -0.59660498812974
  F          -0.88003204684977      3.70554885142247     -0.48475169221947
  F          -3.51940959305307      3.83116639969506     -0.95322521736353
  F          -5.07651712563498      1.62316513596566     -0.67365644784512
  F          -4.00632921538706     -0.71475710411325      0.12099977309938
  B          -1.14414370787096     -1.13588873375455      0.73739968065187
  C          -1.62746916645101     -2.46792352394940     -0.05532329361710
  C          -2.24952169092500     -3.58273955657205      0.49609431949098
  C          -1.42182201441361     -2.53698670793027     -1.43328431689655
  C          -2.64462385684937     -4.68831037684018     -0.24950637092094
  C          -1.79205933625842     -3.62035810193583     -2.21691042178588
  C          -2.41177334235676     -4.70818291523072     -1.61658051891219
  F          -0.83566295188349     -1.50593249790334     -2.07938852332807
  F          -2.51861412722015     -3.64294573513835      1.81663321200363
  F          -3.24296610585966     -5.73400728036366      0.33644748168071
  F          -2.77654545375663     -5.76494370281767     -2.34921706193812
  F          -1.56225898641475     -3.63126629668744     -3.53763098020821
  C          -2.44254390451926     -0.98165969894253      3.15893307150669
  C          -1.06126830745722      0.49215266126104      4.15622161429237
  C          -2.41800907361327      0.53824003399496      3.42781256327818
  C          -1.31765202178368     -0.62957402578053      5.14718407470809
  C          -2.15071205124425     -1.49626326471183      4.55926009596564
  C           2.64823026241541      0.22416939364944     -2.04393995705669
  C           3.80300584029358     -0.60366896686050      0.77295060536339
  C           1.62046985373648      3.21007397389820     -1.91711491126466
  C           1.80210300087431      4.14391775213294      1.21031209209856
  C           3.15616944978757      1.81658854965252      2.82176362013459
  F           0.33942486912901     -0.98528781771737      0.35548799953461
  H          -0.69266914115455     -2.18670149414528      2.62675976015580
  H           3.62584680312346      0.34387302930108     -2.53090599703149
  H           2.51746898823492     -0.83453464662174     -1.80552539181031
  H           1.87341909617047      0.51098724515374     -2.75788439586737
  H           2.48807459255118      3.37232264002513     -2.56934401164549
  H           0.85341225490500      2.69494659750540     -2.50118462902693
  H           1.22268236290967      4.18062470257205     -1.62426327273799
  H           2.70988170172809      4.75706801219905      1.29045600537920
  H           1.07888925909493      4.67409448304690      0.59117620842283
  H           1.37785558989415      4.04813917578234      2.21354409243516
  H           3.99850146547969      2.49684072549531      3.00245399882078
  H           2.29981479467149      2.20098460734843      3.38394904096840
  H           3.41753061198975      0.83707628881701      3.22630311018092
  H           4.78521772328143     -0.66526922664827      0.28887285345474
  H           3.94675403412000     -0.74715340630193      1.84559081590756
  H           3.19554222457658     -1.43583579255718      0.40281159863901
  H           0.78089057362775     -0.50725630907446      3.35617036223970
  H           0.03287475877256      0.73380632441036      2.31556390861011
  H          -0.67458506178833      1.42870711672905      4.56765979318333
  H          -3.23363470970774      0.85792943600250      4.08341950812375
  H          -2.40051009177492      1.14632276418720      2.51784307326048
  H          -0.81049869720251     -0.74338232497355      6.09921925325993
  H          -2.46530962352919     -2.46350826508503      4.93705130290146
  H          -3.33005941239949     -1.38248841585639      2.66927332916761

65
E-F
  C          -0.01455550848883      0.00692056807900      2.64714205111948
  C          -1.15348250855821      1.36759807502672      0.10998542154558
  C          -1.91338066630777      0.18701197044383      0.00843070647081
  C          -0.95148604657218     -1.11722417006287      2.15545732656105
  C           2.48027485061578      1.07150767304101     -0.66076274389155
  C           2.95374412504558      0.60240923113133      0.65188878080295
  C           1.99479445073183      2.38471406960599     -0.52712482865406
  C           2.74379117274813      1.63206228144670      1.58322997066544
  C           2.04617821699214      2.71855304828424      0.88585224737427
  Rh          0.72191903261472      1.01410288398253      0.81480135603634
  C          -1.71443421570670      2.58472880057340     -0.21506061261934
  C          -3.21088059307467      0.29485601153599     -0.46112198032261
  C          -3.77352015850261      1.51675662034735     -0.82078544080314
  C          -3.01769897450941      2.67254049435803     -0.69501459869085
  F          -1.04057387311784      3.75155752886806     -0.04512508193293
  F          -3.54941592905722      3.86032959521850     -1.01820332157838
  F          -5.03111259302789      1.59177693631130     -1.27548296135046
  F          -4.00389491779340     -0.79351433816286     -0.56898408432404
  B          -1.18335100079059     -1.14504320292325      0.53996839012998
  C          -1.67340714827613     -2.53238123825971     -0.13259402670298
  C          -2.15769283211098     -3.65018407752644      0.53768286708637
  C          -1.61429601028289     -2.66329983623552     -1.52026300164000
  C          -2.56180128243583     -4.81537702413399     -0.10546008295043
  C          -1.99989662280584     -3.80618718924798     -2.20468724910351
  C          -2.48038298467129     -4.89425600254827     -1.48746337606202
  F          -1.17474652240356     -1.63398899084159     -2.27206433377859
  F          -2.27259681621910     -3.65661142401831      1.88332270792090
  F          -3.01983719013738     -5.86244714743242      0.59367031074439
  F          -2.85619875926817     -6.00714981746740     -2.12425551542601
  F          -1.92006774421699     -3.87456450068208     -3.54024439411182
  C          -2.20454833360709     -0.91586699347963      3.08213767143445
  C          -0.80664303308125      0.69296228935659      3.80298717432517
  C          -2.24410514901932      0.61706079603238      3.25557666057489
  C          -0.87605847078032     -0.37355071674146      4.89125922495695
  C          -1.72107066510106     -1.31985284891014      4.46662354565689
  C           2.53854157505865      0.26217758927038     -1.90761644674262
  C           3.56878525783466     -0.73626017334339      0.87749082894866
  C           1.51734295849447      3.25787341652324     -1.64038071286595
  C           1.79412942271439      4.06465759123694      1.47518408344454
  C           3.12668387150418      1.65207396819146      3.02354143549644
  F           0.27537426822347     -0.95309767052532      0.04204859482033
  H          -0.46564843128557     -2.06981370480369      2.40535937251476
  H           3.58195248806769      0.09937651077337     -2.20700969511047
  H           2.07907733398871     -0.72043570110095     -1.75741087846477
  H           2.01705603783488      0.75711971692574     -2.72902898162452
  H           2.34852736830548      3.48194532811397     -2.31969159388555
  H           0.72942070560359      2.77111211121538     -2.22269642083284
  H           1.11852259400343      4.20025602297463     -1.26612181614492
  H           2.70134398493622      4.67695431983109      1.38581587962657
  H           0.97899089191575      4.58077472822784      0.96826804467647
  H           1.54311059268860      3.99272732155962      2.53603299547727
  H           4.03453035045591      2.25089864770923      3.16812059075268
  H           2.33869552629007      2.09255079885314      3.64125719168170
  H           3.32677962069282      0.64664840946409      3.40081153552953
  H           4.57927970323286     -0.77045216479448      0.45110840613716
  H           3.64545047201125     -0.97348526708131      1.94070981405412
  H           2.97894266517858     -1.52181887756825      0.39485204592948
  H           0.97806952226276     -0.32187687629402      2.96760184782707
  H          -0.06753238651951      1.69513464017196      1.94850766269158
  H          -0.42903340351779      1.66942548320993      4.12189060116282
  H          -2.98327757542269      0.92956978119725      3.99866231032493
  H          -2.39141671476700      1.16222941065301      2.32044511370855
  H          -0.24835837516716     -0.39169914292988      5.77561105678708
  H          -1.93336374540430     -2.27196649959825      4.94150637456118
  H          -3.11633487803804     -1.39486407303176      2.72268298005551

65
E-F_anti
  C          -0.92223229015189     -0.06943982049790      2.21034611542524
  C          -1.10304167984676      1.27074295790821     -0.14172657657851
  C          -1.64935444087915      0.09578040016142     -0.68985110078727
  C          -0.36257633342363     -1.07393036444797      1.25479553194813
  C           2.38844856768271      1.25068894028603     -0.10806235532256
  C           2.86921059451607      0.97755287532841      1.25249601991429
  C           1.76454959439955      2.52411132177920     -0.10900172179029
  C           2.44063141514063      2.01494054610310      2.08633274864253
  C           1.68712600368400      2.96449976877710      1.26184446185993
  Rh          0.50584822991022      1.11219928195534      1.12821385581193
  C          -1.65006328340362      2.49790286245222     -0.47235052304691
  C          -2.61865326069446      0.24341105739750     -1.67278184846944
  C          -3.12192013586740      1.47836144627831     -2.06129568983997
  C          -2.64094946292563      2.61971427747892     -1.43861664950704
  F          -1.24906976827825      3.64668758922525      0.13218357825848
  F          -3.13085585186019      3.82425838135992     -1.76780410386165
  F          -4.07483883805843      1.58200415410155     -2.99703676208283
  F          -3.15898394577155     -0.84300381316529     -2.26251912797469
  B          -1.20562845452453     -1.38521307496954     -0.16668484971831
  C          -2.43082297119206     -2.41684020386885      0.15944093822618
  C          -3.67082499724556     -1.99873908112989      0.63675646489417
  C          -2.29357082764891     -3.79946524006473      0.03866787192809
  C          -4.72050800692032     -2.85777107373044      0.93007819179391
  C          -3.31689464033777     -4.69854714017084      0.32090688635647
  C          -4.54131480692117     -4.22464399892660      0.76814462700574
  F          -1.12707199174390     -4.34756931977215     -0.34828617042624
  F          -3.90870997528922     -0.68403696653599      0.85561490983916
  F          -5.89369844814888     -2.38933935895191      1.37660598990084
  F          -5.53447934713082     -5.07359791862134      1.04885939933742
  F          -3.13054945295334     -6.01766645429365      0.17960928632335
  C           0.10624196077032     -2.22327132153205      2.22365310268359
  C          -0.71740108757351     -0.65927802302414      3.62404054882111
  C          -1.04569219980246     -2.13617355079255      3.26270608989338
  C           0.76872636426266     -0.78090280394388      3.89464230049164
  C           1.25203905010434     -1.71800166051546      3.07188615083719
  C           2.67681443504466      0.42711175787754     -1.31905259087953
  C           3.78343959274660     -0.14776851073281      1.58804775870087
  C           1.34909304349711      3.26319326519683     -1.33497178205457
  C           1.27654932567953      4.31599912085085      1.73943923894927
  C           2.76379306668951      2.23061176352085      3.52615966212011
  F          -0.27960311306458     -1.95871087145000     -1.08045687741744
  H           0.55809386568305     -0.71391009482046      0.63923305532086
  H           3.59880567317420      0.77476809890235     -1.80441953030511
  H           2.80273392996897     -0.62958102991220     -1.07284018676292
  H           1.86315758617639      0.49883598795098     -2.04535662847808
  H           2.24629761430253      3.54499818974573     -1.90019362370102
  H           0.72685839610943      2.64450654343316     -1.98782154762344
  H           0.79479531022797      4.17120926952383     -1.09927409317736
  H           2.16760612553978      4.95490762832918      1.80784508014600
  H           0.56621320052981      4.79063506722679      1.06441237232392
  H           0.82597226220385      4.27006282876316      2.73366907147253
  H           3.50504083481613      3.03337556471011      3.63210354609249
  H           1.87869060682336      2.52608462418237      4.09665442869146
  H           3.17839955441894      1.33100859471509      3.98450975763086
  H           4.78315846672230      0.07603423469665      1.19203892986259
  H           3.87256933183318     -0.29710936000478      2.66483905238089
  H           3.45986425466920     -1.08660623345659      1.13142974476394
  H          -0.47992833657549      1.73117371665067      2.18404395601483
  H          -1.32126364493220     -0.18186916326231      4.39761686292482
  H          -0.90824251791704     -2.81380087674471      4.11083052150163
  H          -2.03728250681689     -2.27215841568297      2.81995123286140
  H           1.31770330367175     -0.15761044296177      4.59037663721964
  H           2.28053130890484     -2.03781155125793      2.96565954788092
  H           0.25794739623793     -3.16884320776953      1.70026461556674
  H          -1.93088964824189      0.28333683014264      2.01052919718662

65
F
  C           0.03517047327840     -0.03263044829871      2.61568699156182
  C          -1.21622694630746      1.38246830007983      0.14868850231390
  C          -1.95705692162935      0.19210729109480      0.03299401102401
  C          -0.94225683072631     -1.13942574925088      2.15530573852776
  C           2.45999602687727      1.05243852367099     -0.64170438086605
  C           2.88775003342010      0.58795350062626      0.69298327842074
  C           1.99575919115611      2.36820282444794     -0.53749074175090
  C           2.69948739661342      1.63853786632113      1.60414399138833
  C           2.03363475162086      2.72228058671198      0.87471195009789
  Rh          0.65565902466765      1.04637978323960      0.86525177848613
  C          -1.77156639564792      2.59211446330091     -0.21013460143059
  C          -3.24321241909457      0.28680865773429     -0.47005952441863
  C          -3.80640117142552      1.50172353832040     -0.85344906761971
  C          -3.06315405985786      2.66507047783336     -0.72260815325874
  F          -1.10235250722100      3.76232510121800     -0.04312801468163
  F          -3.59418173171134      3.84439459086192     -1.07481899115926
  F          -5.05289436491379      1.56218710960325     -1.33935987369158
  F          -4.02187449618155     -0.80900339286537     -0.59726215718803
  B          -1.20849570099218     -1.13663490987377      0.54802328153121
  C          -1.67244819199057     -2.51611750953348     -0.15457156391223
  C          -2.18066322109610     -3.63470441429038      0.49653412443737
  C          -1.57740683708425     -2.63819371695310     -1.54069659637063
  C          -2.56881435699722     -4.79563827382304     -0.16364872418514
  C          -1.94487540927710     -3.77730942011562     -2.24132573077242
  C          -2.44759010865935     -4.86777375689691     -1.54332924244965
  F          -1.12054503077451     -1.60364064805656     -2.27573415663487
  F          -2.33916681379366     -3.64190987007175      1.83691687362024
  F          -3.05348603710519     -5.84354152922990      0.51565451912142
  F          -2.80847137983604     -5.97613324024244     -2.19642668875351
  F          -1.82871196981055     -3.83860943370657     -3.57464259235852
  C          -2.15500697161786     -0.91326507684174      3.12723134908173
  C          -0.69892831091837      0.67208903833714      3.78646108472118
  C          -2.15950586252941      0.62069483020026      3.29907087766881
  C          -0.75001869364139     -0.38833188564428      4.88369162498658
  C          -1.62557963230987     -1.32215947397279      4.49435003788523
  C           2.52430914460666      0.21717684057184     -1.86954751592024
  C           3.46654222942945     -0.76051941983299      0.95061316234244
  C           1.52495706779169      3.23250746049565     -1.66091824599326
  C           1.80499471145969      4.08740078325138      1.42813785564375
  C           3.08143346916557      1.68027695726534      3.04395931022405
  F           0.25492484073702     -0.90130283899149      0.03575238769750
  H          -0.47173335175828     -2.10561686121377      2.38272235026775
  H           3.56106820205213     -0.07618251535649     -2.07657801193950
  H           1.94027358850326     -0.70158368093008     -1.74367104547437
  H           2.13423413865140      0.75184109727835     -2.73756221724996
  H           2.36250301127826      3.48013604161273     -2.32405491686159
  H           0.75967407992787      2.72913071489597     -2.25936526672808
  H           1.09580867668345      4.16467602248494     -1.29362738370707
  H           2.71519461002379      4.68638078476636      1.29224664079267
  H           0.98168891305259      4.59479359713231      0.92479669613931
  H           1.58307894889983      4.05058629840925      2.49690452649210
  H           4.01508702095511      2.24139974325956      3.17526016619912
  H           2.31203798404155      2.16776783923430      3.64909984105594
  H           3.23606485295239      0.67646005952554      3.44617063036096
  H           4.49530265581120     -0.81539953666787      0.57257480773627
  H           3.48859406826060     -0.99301424668615      2.01751201090980
  H           2.88410119204115     -1.53638144864227      0.44412961508877
  H           1.02438173166329     -0.40304857936208      2.90810708443939
  H          -0.07118888900254      2.02234621655446      1.79440336427088
  H          -0.28822907260718      1.64168295058159      4.08291594497096
  H          -2.86174645045707      0.94570664325947      4.07231794256100
  H          -2.33828317076909      1.16713570198772      2.37113223391872
  H          -0.08997085685100     -0.41604601992536      5.74417729096420
  H          -1.83500969329465     -2.26960268685716      4.97981902333478
  H          -3.08917417773166     -1.37660265203580      2.80587850509139

65
F-G
  C          -0.39825992680039     -0.11305955696487      2.53886910326230
  C          -0.88739864038212      1.44194162332099      1.07347217211964
  C          -1.65585895198258      0.58818200207798      0.25416970499615
  C          -1.08925188630048     -1.28834776390963      1.92629666680193
  C           2.76310901084725      0.20176700223542     -0.00650266898366
  C           3.31903113269746      0.81825914371493      1.20815224387984
  C           1.96670510186705      1.14570312252584     -0.63460723977577
  C           2.94110232408221      2.18629660253733      1.24949788139174
  C           1.98501946662154      2.37155779509949      0.18877796493345
  Rh          1.11765145113455      1.02652087479635      1.65744366817401
  C          -1.32703124343087      2.72730937632306      1.35860759286001
  C          -2.82055151587398      1.11096629344389     -0.28243965984401
  C          -3.24808759123327      2.41488511950301     -0.03350139200978
  C          -2.49540407645501      3.22879289255388      0.79607146342097
  F          -0.65710365598728      3.57142857115417      2.17558264447524
  F          -2.89766162068321      4.47957772517738      1.05563750863556
  F          -4.39138458306923      2.87408068178166     -0.55077402477206
  F          -3.66243978172774      0.36043244291048     -1.02092098569257
  B          -1.20738314030302     -0.99624760064537      0.28348246898448
  C          -2.05444212655392     -2.05699590614692     -0.62343934929790
  C          -2.54718662001302     -3.29255552493032     -0.22549318359525
  C          -2.14125459672319     -1.81787135472866     -1.99490438450634
  C          -3.15151506097074     -4.19919815776679     -1.09166418111110
  C          -2.73099446159145     -2.68732192976335     -2.89895166906358
  C          -3.24617245387540     -3.89302379918663     -2.43960198579711
  F          -1.62152623527561     -0.68321543041628     -2.50854052827098
  F          -2.43830707521221     -3.70538659226347      1.05870880128127
  F          -3.61747207785684     -5.37291790918046     -0.64119374251734
  F          -3.81036118838189     -4.75445591538894     -3.29207969893207
  F          -2.79628632240017     -2.39205374969414     -4.20441468080303
  C          -2.32390784134427     -1.44118611196287      2.88652204427464
  C          -1.22175603199245      0.32115343256089      3.75753295334284
  C          -2.64979375177036      0.02203598884820      3.25057271111558
  C          -1.04698041766646     -0.85562594404368      4.72603518308906
  C          -1.71688229963535     -1.89287903021246      4.21264984766827
  C           3.04694615928434     -1.19987529933490     -0.41925567785528
  C           4.28487056095089      0.13927413914086      2.11820694444805
  C           1.20278471500287      1.03072268266380     -1.90286430165846
  C           1.41781964493655      3.67613987291059     -0.25568153311327
  C           3.46422881775617      3.24770704216181      2.16067221134042
  F           0.14711339229647     -1.10700684191157     -0.19518453065070
  H          -0.44700634997621     -2.17726785580067      1.97736338671284
  H           4.12062646020048     -1.33576815049159     -0.60165597984471
  H           2.74925722046311     -1.91172922660094      0.35772711165504
  H           2.50034064048281     -1.46645878580797     -1.32374920676463
  H           1.62793175256252      1.70684438663404     -2.65651525780632
  H           1.21063876115290      0.01315831527951     -2.29177552803734
  H           0.15474692078333      1.31150939899492     -1.75838617641457
  H           2.12066127642738      4.16151545037438     -0.94671453528973
  H           0.47326365431568      3.53791666636915     -0.78716919381756
  H           1.24524367365007      4.35203259707067      0.58377210235791
  H           4.33646952608134      3.73341384043691      1.70460653269772
  H           2.71040150739983      4.01527456209156      2.34844469598453
  H           3.77393786517404      2.83710324665274      3.12435856183277
  H           5.29255198468674      0.17238786159148      1.68163720223243
  H           4.32843917695356      0.62255955287839      3.09680937058187
  H           4.02803354014601     -0.91405821213854      2.26002584251009
  H           0.75087275656208     -0.29564865166226      2.80624987502255
  H           0.90525505759543      1.94931123902301      2.86122572070306
  H          -0.99303032990491      1.31460111117573      4.14361373690026
  H          -3.37728378607014      0.09358029870576      4.06359814204328
  H          -2.96563949759374      0.63431846132401      2.40452511606255
  H          -0.39872797919008     -0.83508491700540      5.59444003284095
  H          -1.75134998122974     -2.90695019163498      4.59603636344360
  H          -3.14187345265728     -2.04321100645071      2.49720172214784

65
F-H
  C           0.09036817938326     -0.07702999695681      2.56145639614453
  C          -1.22898981118345      1.38337502728681      0.11702274398827
  C          -1.98212185636955      0.19460990755400      0.04097473139103
  C          -0.92276368489775     -1.16452267032891      2.14307456810609
  C           2.51547888807277      1.08742325379981     -0.62305233243847
  C           2.88707208690868      0.60922455218642      0.71807913730344
  C           2.02458867861712      2.39513954543538     -0.51684549208595
  C           2.64766784488743      1.65329372764327      1.63833042730078
  C           1.99819704862476      2.73048708643954      0.90292272247054
  Rh          0.67844042308839      1.00710268203216      0.80026343944257
  C          -1.77439646510112      2.58570852645926     -0.28834519198631
  C          -3.26495602828389      0.28716240587807     -0.47081624381769
  C          -3.81506969655894      1.49238265704321     -0.90161151077454
  C          -3.06070365493291      2.65201770567079     -0.81249086580635
  F          -1.09652017390078      3.75284057450923     -0.15491953849806
  F          -3.57577144278367      3.82258333627689     -1.21130984420674
  F          -5.05795987523410      1.54629522119543     -1.39428753455672
  F          -4.05372157884488     -0.80312789331140     -0.56748875424202
  B          -1.23723633513955     -1.14444838082423      0.54436164819337
  C          -1.73731234268734     -2.51734018260094     -0.14886023908084
  C          -2.23890076467481     -3.63154393670239      0.51480982756415
  C          -1.67289311204835     -2.64265526615055     -1.53659278069280
  C          -2.64590593592001     -4.79222667505010     -0.13439062760767
  C          -2.06070979300340     -3.78146781345357     -2.22674731045497
  C          -2.55323703345094     -4.86831563308251     -1.51598864416821
  F          -1.22976465092886     -1.61119659286560     -2.28363245630990
  F          -2.37195676136615     -3.63466497799665      1.85801184749508
  F          -3.12095265123576     -5.83629194260987      0.55763174545260
  F          -2.93245802612093     -5.97661265287831     -2.15872745682416
  F          -1.97400965548752     -3.84573667576345     -3.56212453286654
  C          -2.09024275750141     -0.92183522112913      3.16491627175246
  C          -0.58935959455661      0.65324051732226      3.74905709021532
  C          -2.07173466806774      0.61241788096577      3.32632704601334
  C          -0.60746524356449     -0.39673504839154      4.85798860828879
  C          -1.50674722358191     -1.32539194698298      4.51218667740272
  C           2.63791083904049      0.26883319841872     -1.85922862348895
  C           3.49313141404480     -0.72613163246829      0.98684645605257
  C           1.59892968940791      3.27255557464803     -1.64815362949777
  C           1.70020488536439      4.07683398390331      1.47066840465593
  C           2.99299520139208      1.67763857293915      3.08699870476108
  F           0.20884041098703     -0.92613070502838     -0.01022071069860
  H          -0.46384344239881     -2.14116472228035      2.34673258678051
  H           3.68767923594127      0.00777677055971     -2.04252841129005
  H           2.07746840062293     -0.66802425459411     -1.76213027874766
  H           2.25718663369818      0.80289894409198     -2.73181271147489
  H           2.47040159430231      3.56004608148489     -2.24890961108384
  H           0.89025353495162      2.76415134085872     -2.30849219206367
  H           1.12063697781528      4.18357067833982     -1.28918853804603
  H           2.60915929045805      4.69232502623169      1.44384545304979
  H           0.92222853912426      4.59081330977123      0.90625477478263
  H           1.37436843957688      4.00700909509732      2.51105886571357
  H           3.98355076029576      2.12714511925197      3.23219109710364
  H           2.27383778105093      2.26672671233159      3.66099392068162
  H           3.02006302233129      0.67231948239654      3.51503261578361
  H           4.53966573789534     -0.74700483525626      0.65729856469411
  H           3.47388853368679     -0.97077518338260      2.05122413773992
  H           2.95764561122942     -1.51315825252676      0.44687029087388
  H           1.07749443453186     -0.47034399707341      2.82569928001857
  H          -0.36850204779724      1.84729602775409      1.57090536886433
  H          -0.15658236050972      1.62158198697864      4.01600647788007
  H          -2.73505024884715      0.95128424425277      4.12746449426748
  H          -2.29481454857055      1.15171005614453      2.40313141983678
  H           0.08767771140051     -0.42480941087727      5.69040512625840
  H          -1.70460736846537     -2.26675588102190      5.01395859969645
  H          -3.04228899471610     -1.37751643156470      2.88850849478935

65
G
  C          -0.66546998874749     -0.64171723537711      2.46292897423594
  C          -0.89834618232784      0.53148274330773      1.56286616512259
  C          -1.08510665831127      0.17029294078391      0.20303215266765
  C          -0.73070201772537     -1.93092314092219      1.59592487765758
  C           2.91846818709793     -0.34536725058314      1.00005004100962
  C           3.31537830914099      0.17732565849885      2.31018769241582
  C           2.52310063290137      0.73380284725347      0.19585963528987
  C           3.22815124709738      1.61398965710068      2.26270442236403
  C           2.64674854914510      1.95436598964852      0.99204217733623
  Rh          1.25417388977833      0.78161991785513      2.17484466358347
  C          -0.91573436347899      1.89037597005689      1.97944545911703
  C          -1.22387765782796      1.17930862386138     -0.70895451557397
  C          -1.17888811243368      2.53678258265521     -0.33635594425281
  C          -1.05132855172562      2.88709383092493      0.98882346212068
  F          -1.22289419830344      2.26811648306084      3.24117736175004
  F          -1.06831258178747      4.17548560131419      1.34944158412677
  F          -1.28288571912209      3.49477172549171     -1.26411808640380
  F          -1.41341198593260      0.92073829404252     -2.01205029703154
  B          -1.03979849453553     -1.45685328059330      0.02650210218558
  C          -2.39305719577991     -2.14132720801083     -0.58769823871107
  C          -3.61360485076962     -1.51846350824741     -0.81554378806222
  C          -2.36335526959221     -3.49812001335273     -0.90568715834303
  C          -4.72270472499174     -2.16749474393002     -1.34744630595430
  C          -3.44160234920063     -4.18985263298381     -1.43991701907956
  C          -4.63369733947035     -3.51408897920692     -1.66673737070541
  F          -1.24914768525541     -4.21759090368955     -0.66076879437195
  F          -3.79161307256679     -0.21233919522343     -0.50764359523990
  F          -5.87375371325024     -1.51182182939638     -1.55251672453626
  F          -5.68770389253353     -4.15793314462113     -2.17954352112252
  F          -3.35601036360553     -5.49699440128840     -1.72434526346986
  C          -1.81394736711577     -2.74939357641490      2.37640082437517
  C          -1.68950325382323     -0.87568061655408      3.63689627968420
  C          -2.77055966031652     -1.62266185304184      2.82388727165333
  C          -1.12199097383861     -2.01465445983076      4.46149059101569
  C          -1.19198808484466     -3.12046153434038      3.71141084208810
  C           2.95194967787847     -1.78218011079295      0.61574232505414
  C           3.91878639911388     -0.63286546488635      3.40625403830782
  C           2.08177816897840      0.68673840373226     -1.22319279994641
  C           2.39248763461191      3.32972270169086      0.48495207417150
  C           3.73449675035379      2.57409446892642      3.28633494309429
  F           0.06286159747347     -1.79686836249358     -0.83216258342363
  H           0.22485010544222     -2.46943705824805      1.60972483981678
  H           3.94699264561238     -2.03957253325810      0.22869972051030
  H           2.76225602820984     -2.42903174344211      1.47701084434684
  H           2.20682326548458     -2.00858782645468     -0.14968545755155
  H           2.94945207076257      0.81873038195717     -1.88340548592902
  H           1.59613720190769     -0.26075814571742     -1.46515488944022
  H           1.37946501959937      1.49312173397588     -1.45153196473392
  H           3.25712159495649      3.67831032318350     -0.09577465611063
  H           1.52347671098905      3.35745449075970     -0.17799205333030
  H           2.22321195013190      4.03575523096127      1.30072696881193
  H           4.76773412597996      2.85569151283080      3.04588186202971
  H           3.13372982707727      3.48532681402967      3.31380570229862
  H           3.72666223031197      2.13592463724498      4.28604765780218
  H           4.98497657450830     -0.80438034450110      3.20680433888852
  H           3.83081357921845     -0.12768154463586      4.37036521385213
  H           3.43644683812838     -1.60977554514353      3.49027911983169
  H           0.99202693719855      1.40355791978030      3.57961004340988
  H          -1.97734211768397      0.03244800928332      4.16664117443992
  H          -3.58203504309007     -1.97823847783629      3.46546588778672
  H          -3.17285445939152     -1.03616324714729      1.99082949384667
  H          -0.64479946894472     -1.89699521909660      5.42832541460652
  H          -0.78366859192461     -4.09718718042817      3.95014560935360
  H          -2.24796439995649     -3.56981521697663      1.80361102320461
  H           0.36798664111540     -0.57256096554507      3.03267363806003

65
H
  C           0.15688846128559     -0.11386453226123      2.51955547953106
  C          -1.45663875608933      1.46559179624760      0.26818194689087
  C          -2.09018359178495      0.22329671715508      0.03610773712905
  C          -0.94306863112677     -1.14773997345775      2.15789228754966
  C           2.54227384401337      1.15932378758287     -0.64785341322389
  C           2.87337943550749      0.59231890557439      0.67478308507504
  C           2.03154356282944      2.44445215131792     -0.46093538690073
  C           2.63537192604864      1.60452132047627      1.66186352668626
  C           1.99076298216821      2.69949323599761      0.98636708417855
  Rh          0.77889474416379      0.92491649627247      0.78043470932763
  C          -1.93471546133250      2.64753303129385     -0.27779676701442
  C          -3.22503973750196      0.26822961511308     -0.75814631848466
  C          -3.70894314743418      1.44876351199320     -1.32340939985921
  C          -3.05647183095722      2.65166206738994     -1.09047606631778
  F          -1.36304946681366      3.83016290278951      0.03000415507191
  F          -3.52715388543609      3.78845562791918     -1.61206760122223
  F          -4.79905463609000      1.43647179282178     -2.09158716898588
  F          -3.93567154304459     -0.83902111362898     -1.03631229349849
  B          -1.32421693608757     -1.11395286997589      0.56926968939554
  C          -1.84686114530468     -2.50597081352959     -0.08583079430108
  C          -2.38855402128731     -3.57803709062814      0.61450002065616
  C          -1.73427261281455     -2.70783817942145     -1.46172760092378
  C          -2.78227669130825     -4.76932898920029      0.01306827977982
  C          -2.10696707250576     -3.87844948884541     -2.10457346209103
  C          -2.63740874323655     -4.92183792180067     -1.35706784370560
  F          -1.27065070636003     -1.71676885631965     -2.25123797732398
  F          -2.57767219531590     -3.50854008052038      1.94882645155869
  F          -3.29835804110218     -5.76832149719758      0.74166209256147
  F          -3.00688587763662     -6.05890383334234     -1.95410044381325
  F          -1.97622299594186     -4.01175245514555     -3.43153071055551
  C          -2.02711140255260     -0.87308156355342      3.26124355048935
  C          -0.44192380306915      0.65888020158333      3.73264471725773
  C          -1.95389796389292      0.65720000214458      3.42759804764832
  C          -0.41694828422601     -0.38684995473153      4.84688038321643
  C          -1.36088682506556     -1.29333982473754      4.56475948862853
  C           2.68842156909257      0.40154851564457     -1.92105220018129
  C           3.52708645360067     -0.73036793471454      0.88257719458406
  C           1.58535367778423      3.40275951189938     -1.51257399602723
  C           1.61176965744399      3.99804976913099      1.61323547691758
  C           3.01612016576325      1.55242635128824      3.10034220492939
  F           0.07667812291629     -0.91882496298340     -0.05351272377285
  H          -0.52707515778462     -2.15088197934074      2.32238317194195
  H           3.74430883871096      0.17381334256182     -2.11287140383803
  H           2.14957038148826     -0.55136889242389     -1.86926705855430
  H           2.29960199256428      0.96233790358679     -2.77275602539701
  H           2.40299009533990      4.08756710077874     -1.77342915795276
  H           1.27754306356107      2.88588406178178     -2.42443250379268
  H           0.74489269208926      4.01136474997543     -1.17387108771422
  H           2.47429067896878      4.67823294164100      1.61108408124985
  H           0.79984830937932      4.48544399338610      1.07108062766721
  H           1.29487424288425      3.86476744516759      2.65056530205497
  H           4.04050114219893      1.92554799992285      3.22739963510720
  H           2.35711732758818      2.17044148636363      3.71391446349345
  H           2.98417954601846      0.53340838245864      3.49444561309794
  H           4.59954591252742     -0.66807572149167      0.65531726483941
  H           3.42192169097380     -1.07089829991543      1.91533331274559
  H           3.08952211386953     -1.49053518659716      0.22920629802269
  H           1.10321060047304     -0.59086901789576      2.79828216285439
  H          -0.85675925844689      1.63251906123802      1.22200375184836
  H           0.02848361936933      1.61815688163066      3.96605579786912
  H          -2.53770099546300      1.00466907460223      4.28539919304215
  H          -2.25782904787566      1.21186729120231      2.53895027978230
  H           0.33715446913227     -0.43696776107460      5.62558442490324
  H          -1.54361932201702     -2.23186205824495      5.07733839483088
  H          -3.01026953284861     -1.29945317495390      3.05768002103802

65
I
  C           0.29112313028720     -0.36652512046069      2.60250510309870
  C          -0.92587057758848      0.63381811876973     -1.25602417198348
  C          -1.65455602603979      0.11217343796405     -0.16391013922850
  C          -0.93395645890344     -1.23749115317950      2.21195551960270
  C           2.50527100656498      1.51572246864252     -0.58076426002765
  C           2.94891188885160      0.76990758115889      0.60876479785680
  C           1.76686584608751      2.60380337768975     -0.13569939548571
  C           2.59710166878667      1.52878769398808      1.79117905883388
  C           1.72692064905935      2.57615822878685      1.34111974926347
  Rh          0.87908173785459      0.66473004706836      0.90421350445927
  C          -1.38999177674509      1.70488374767424     -1.99864363534314
  C          -2.87772197222888      0.73208589789253      0.08902735486418
  C          -3.33954596299881      1.82704292713687     -0.62947062537031
  C          -2.58497646707895      2.33067913789890     -1.68447877816944
  F          -0.69413444926165      2.14482465995864     -3.06860670038833
  F          -3.02724996211055      3.37599064027948     -2.38908936427533
  F          -4.51535571341384      2.39180775595728     -0.33758649789083
  F          -3.70988309634608      0.24891385385980      1.02906511680640
  B          -1.12903612239030     -1.25395036720012      0.58607267748303
  C          -1.89277727997409     -2.55472763972557     -0.04218772876455
  C          -2.76522935497283     -3.38314030255316      0.65993866330241
  C          -1.71122162742995     -2.91187234453849     -1.37933638889495
  C          -3.40682813038393     -4.48164317976253      0.09722243638329
  C          -2.32398690993553     -4.00195194788358     -1.98154939573146
  C          -3.18339984468018     -4.79530096499373     -1.23450833785506
  F          -0.90266612132011     -2.18021559130648     -2.17422047698560
  F          -3.04267365342845     -3.15395604110107      1.95857933800044
  F          -4.23247514086348     -5.24148994324952      0.82853134190842
  F          -3.78753133253415     -5.84764687668025     -1.79343305625870
  F          -2.10073981450014     -4.29388237054577     -3.26998127954002
  C          -2.02892696925959     -0.68667483853974      3.19634666816707
  C          -0.21857062120947      0.52500948650948      3.76665086624641
  C          -1.65428201570828      0.80807016160974      3.29094821091705
  C          -0.49463250640362     -0.44224460593793      4.90949458847562
  C          -1.57513468228211     -1.15370950192593      4.57103901442218
  C           2.75345623146443      1.07259993748520     -1.98205117818928
  C           3.81842273025152     -0.43669901183676      0.56882905045064
  C           1.07726506411060      3.64919529797819     -0.93578036980123
  C           1.12626064634282      3.66209231018512      2.16646986599310
  C           3.13059731547047      1.30531702253071      3.16408032267412
  F           0.32413098569870     -1.32747453019570      0.12166441785085
  H          -0.71652347912095     -2.28062355562111      2.48292049661358
  H           3.81031150556995      1.19481492519819     -2.25058665598446
  H           2.50965714057067      0.01140134606474     -2.10738269509929
  H           2.15176757114740      1.63815658039237     -2.69666869885555
  H           1.50332159872012      4.63378783244170     -0.70473595977278
  H           1.16790652769861      3.47625655230165     -2.00807046434214
  H           0.00973097339283      3.69684032203484     -0.69017882767827
  H           1.77808988723292      4.54648044581887      2.16773353009760
  H           0.15401638728282      3.96830849692804      1.76970158056626
  H           0.98159701078758      3.35042253192101      3.20275616844903
  H           4.16882879195335      1.65717549367664      3.21519458632518
  H           2.55723927695004      1.85257096376334      3.91409594195264
  H           3.12364120441396      0.24732152061980      3.44102349206363
  H           4.85363485152580     -0.14593502660716      0.34298018630641
  H           3.81457363912106     -0.96376350489823      1.52544312313204
  H           3.49070770014826     -1.13276923860529     -0.20844710464964
  H           1.18068283121739     -0.95059287938656      2.87037360616670
  H          -0.03500695598721      0.12532981458102     -1.60677809967105
  H           0.40835989268075      1.38138690088112      4.01740720696960
  H          -2.25202297847422      1.34584386506188      4.03339608427462
  H          -1.68439440800305      1.33231709758812      2.32833620289096
  H           0.16204887266379     -0.59635448526689      5.75944499593014
  H          -1.99473740118628     -2.00444361535344      5.09775854396584
  H          -3.05617675114430     -0.92449684294259      2.93590887347240

65
I-J
  C          -0.05665594922873      0.11485655149726      2.34943782252332
  C          -0.85252500213182      0.83369622081388     -0.44668142345529
  C          -1.70713148877357     -0.28514166207523     -0.34490257160685
  C          -1.03943783577199     -1.04761654492514      2.12106984893117
  C           2.39798102352863      2.14874979360030     -0.57683705290322
  C           2.70083161626636      0.89980976988246      0.14061090026708
  C           2.17059996396012      3.12671981448480      0.38344962543796
  C           2.84699622758003      1.20809899310298      1.55367646860059
  C           2.41089252487184      2.53286590998089      1.71939894191807
  Rh          0.71122323528032      1.27388671136603      0.81930003528977
  C          -1.19736230930568      1.89953238043322     -1.27464392787659
  C          -2.92504668955465     -0.21344306859924     -0.99379419110792
  C          -3.29244844755847      0.87026553559986     -1.79039658183689
  C          -2.41975913361874      1.93761838675433     -1.93170256655780
  F          -0.41317821798334      2.99813944681888     -1.41297573438093
  F          -2.76821915685000      2.99866611876678     -2.67195828640191
  F          -4.47217999525681      0.89706120319246     -2.41424722296987
  F          -3.83555409256821     -1.20232438568264     -0.89529087113929
  B          -1.16361839710318     -1.53709284851146      0.56959428387342
  C          -1.92716656714715     -2.95647616622796      0.30546221717955
  C          -2.50927575573992     -3.78610139488792      1.25617745634062
  C          -1.94678976286342     -3.46548276281400     -0.99335231538178
  C          -3.08418699232023     -5.01786755909219      0.95652569837032
  C          -2.50441911657458     -4.68617737184663     -1.34135274532833
  C          -3.08079260554870     -5.47246342869758     -0.35219508647332
  F          -1.41781471657609     -2.74248320033883     -2.00169361223524
  F          -2.55121395088680     -3.43486284727868      2.56209465775073
  F          -3.63224533431344     -5.77259312681474      1.92045504304947
  F          -3.62435672978220     -6.65531975209220     -0.65948865301100
  F          -2.49935637490512     -5.11526317346007     -2.61140802805582
  C          -2.33591784295430     -0.51146095821789      2.83367662792649
  C          -0.89894758772904      1.19795419082389      3.13114209454547
  C          -2.30171548565621      1.00251500372053      2.53380068776320
  C          -1.08663899307426      0.52060579746477      4.48643740334342
  C          -1.95998986957720     -0.47930194659184      4.30709319327201
  C           2.37553808733845      2.25958909891660     -2.06262756023572
  C           3.13735438181412     -0.36544691607316     -0.51036717636829
  C           1.77526733919359      4.54753849612899      0.17690298073789
  C           2.33098264435190      3.29928391234009      2.99547805469572
  C           3.35806414791723      0.27346716047940      2.59327349395259
  F           0.22798563504819     -1.76399392426638      0.10169967057616
  H          -0.66282473667731     -1.91246403762358      2.68337030654585
  H           3.38494108333765      2.10052989311657     -2.46268708681693
  H           1.72293044818431      1.50466587758485     -2.51148352401561
  H           2.02546608041659      3.23827210464881     -2.39176182690722
  H           2.54631496789796      5.22114879734706      0.57160481105314
  H           1.62714758192530      4.77326862171349     -0.87972982348925
  H           0.84144095268608      4.78397544734218      0.69916532725106
  H           3.25030677420712      3.88006204672855      3.14851155001969
  H           1.49934806747595      4.01010479706801      2.98415910740703
  H           2.20611100574149      2.63820756122321      3.85656489979451
  H           4.45440631665003      0.31190965486853      2.62357956754098
  H           2.99011882834780      0.53136871543588      3.58979550752802
  H           3.06846007504342     -0.75915920326546      2.38034931643396
  H           4.22105650442063     -0.32607780934527     -0.68765966334955
  H           2.91960940065996     -1.23390144589242      0.11451536703026
  H           2.64077388272925     -0.51458486868333     -1.47169916004958
  H           0.83164513630398     -0.18836121903611      2.91059224954501
  H           0.48710287677201     -0.07652025838848      0.03109588632853
  H          -0.48907104051338      2.21410327855147      3.17478878401449
  H          -3.06106303235143      1.54933878897911      3.10108886256415
  H          -2.37552454458354      1.24686436192761      1.47372395761223
  H          -0.49476712021111      0.74326073889095      5.36742148441318
  H          -2.26110454451102     -1.22236222313389      5.03788382955617
  H          -3.25511238974865     -1.03880007773235      2.57658367097090

65
J
  C          -0.21513352463740      0.19687862115988      2.37797255342455
  C          -0.95886743673907      0.97425573909501     -0.33963956054744
  C          -1.80394991685841     -0.17476872607563     -0.35733928532492
  C          -1.30658710263718     -0.88870415528887      2.19971271161245
  C           2.24233168904400      2.13464644274795     -0.61286706911440
  C           2.54415128719131      0.82660232797002     -0.04451644307077
  C           2.14134432610244      3.03099207335821      0.45162251279919
  C           2.80419710646078      0.99486556841471      1.38705237842292
  C           2.48188172082051      2.32317032342092      1.70320807481950
  Rh          0.66154581397511      1.29447200151365      0.86629019953252
  C          -1.27266928711384      2.00570071860407     -1.21470455956781
  C          -2.86026451790557     -0.21059586586366     -1.26792934219916
  C          -3.14526067712036      0.83553151264939     -2.13591352728175
  C          -2.34387308197551      1.96450923789646     -2.09979146483853
  F          -0.56955341176370      3.17082862307821     -1.21452780370240
  F          -2.62176036253542      3.00196602595740     -2.89756150556384
  F          -4.18655695245547      0.77753022147224     -2.97273599701100
  F          -3.70419445470726     -1.26251205765094     -1.32365409513223
  B          -1.67832655522890     -1.29639935455870      0.72500559777323
  C          -2.03926369221043     -2.79608654407283      0.39519997617227
  C          -2.65740119930201     -3.65728798666188      1.30234860235222
  C          -1.67988212052380     -3.37547059578468     -0.82556168396718
  C          -2.91948208018701     -4.99280733102293      1.03000262090921
  C          -1.90230188052871     -4.71040420137186     -1.12702613162309
  C          -2.53293326847274     -5.52337714911677     -0.19314003803762
  F          -1.07129223663323     -2.64305548148771     -1.76916309610480
  F          -3.06564667015014     -3.20302264192705      2.50179128708221
  F          -3.53410612571851     -5.77078704496313      1.92788256776648
  F          -2.76611348739653     -6.80614065275543     -0.47053167602210
  F          -1.52279227590924     -5.22355533749786     -2.30203714147103
  C          -2.55378614600538     -0.24165984724479      2.96103980502565
  C          -0.96752748570050      1.33813670112264      3.19368851812409
  C          -2.39222529071031      1.25041986276876      2.62514902217604
  C          -1.17426549731538      0.69303457842680      4.55412484273347
  C          -2.12512231178287     -0.24069856580026      4.41459610888424
  C           2.11032745543304      2.38632368094486     -2.07634766711776
  C           2.93260873025620     -0.34797932527388     -0.87541090864376
  C           1.77449669716461      4.47274872346278      0.40374765424386
  C           2.55136881932362      2.97733077733766      3.04123623745217
  C           3.31704877809663     -0.06644874667269      2.29863265263354
  F           0.81947416672507     -1.87122706606490      0.50361967794283
  H          -1.00509555301546     -1.78642686124190      2.75162285571770
  H           3.08153370258566      2.24727192703767     -2.56861106494784
  H           1.40520673037178      1.68914036729649     -2.53968722764414
  H           1.76379619152838      3.39850202994132     -2.28629611623719
  H           2.60782436017397      5.09062862148638      0.76186069861557
  H           1.51397456300170      4.79038844578145     -0.60644698114410
  H           0.91503589384748      4.68159212183202      1.05090102305082
  H           3.51070505940512      3.49631527961030      3.16870934426069
  H           1.76091345545257      3.72431177222595      3.16245012129499
  H           2.45618143127850      2.24831166385142      3.85008252031954
  H           4.40993835187310     -0.13487809089117      2.22538439641559
  H           3.06673080620552      0.14437556799682      3.34152539467438
  H           2.90338808949348     -1.04664281165865      2.04344184433711
  H           3.89850531356420     -0.12908215278593     -1.35266778697631
  H           3.03752442008294     -1.25919228139937     -0.28692769448781
  H           2.20429042152047     -0.53594420631071     -1.66858676744878
  H           0.61535564956331     -0.20062441081475      2.97415674334157
  H           0.78033152530287     -0.91682535268847      0.61037332549949
  H          -0.48545195715495      2.32120378532530      3.20880049865755
  H          -3.09663738163425      1.87048851072495      3.18852136967615
  H          -2.45783866827232      1.47372115279778      1.55888425834560
  H          -0.54780986646042      0.87382015945865      5.42116614951121
  H          -2.44312150448480     -0.97061754509879      5.15114716065338
  H          -3.51925657459728     -0.69953777672200      2.73990332897361

63
K
  C          -0.38248046771126      0.45300550709500      2.55903719665204
  C          -1.09819028051986      1.29847703990974     -0.11961268695847
  C          -1.84556284996571      0.09673827712753     -0.24937267531936
  C          -1.30021803645112     -0.75701510970072      2.25145196810843
  C           2.05390141228355      1.75190022449108     -0.62861379624744
  C           2.13516175674398      0.52149901535404      0.17095050907321
  C           2.29411226567473      2.82048072638301      0.23575601427137
  C           2.62608776210472      0.88165505415014      1.50156209886481
  C           2.62835493362369      2.28278422353650      1.56692731188052
  Rh          0.53774420657622      1.52123836430207      1.05696187909691
  C          -1.41811932622557      2.34748457332826     -0.96819938240327
  C          -2.85053976764073      0.03177900938527     -1.21503022171553
  C          -3.16982173590656      1.10407040589358     -2.03411749126845
  C          -2.44566518078228      2.28204147390314     -1.90107733345056
  F          -0.74114935087532      3.52674476698689     -0.90800619121558
  F          -2.74898548198317      3.33241626731732     -2.67242341375325
  F          -4.16096960395278      1.02385939158449     -2.93038310257471
  F          -3.58898773894540     -1.08855249289845     -1.37449989239357
  B          -1.59391820243060     -1.07382610077865      0.74143180183160
  C          -1.68309711805404     -2.57614505599632      0.26085121746081
  C          -2.15334756515907     -3.61067701321677      1.07582285623983
  C          -1.24822498467437     -2.97607708867749     -1.00764041296711
  C          -2.20168864350443     -4.93821474455626      0.67419552478008
  C          -1.25705131866138     -4.29424501955256     -1.43790423573104
  C          -1.74339188324122     -5.28233358178494     -0.59076054871906
  F          -0.76690088473284     -2.07190756248894     -1.87809976478636
  F          -2.63036311739004     -3.34455275061835      2.30317134960864
  F          -2.68162761569114     -5.88469380043996      1.48631125252615
  F          -1.76968511005993     -6.55237382261328     -0.99007831644252
  F          -0.81092144503109     -4.62566855963739     -2.65336765054590
  C          -2.66151174697382     -0.34346638618048      2.99998085791453
  C          -1.31336984967605      1.41558123870594      3.40220118212719
  C          -2.68893173525599      1.17620468037479      2.76143717353399
  C          -1.48761871475784      0.66095142934878      4.70855455661676
  C          -2.29087993590854     -0.38532693064861      4.46697263545624
  C           1.73762836854979      1.78568237075923     -2.08513400968433
  C           2.08161974555333     -0.86074383151824     -0.37944692491185
  C           2.25118655706032      4.27697035208344     -0.07486635879945
  C           2.98494576984089      3.13700790867591      2.73592320695017
  C           3.02888432627260     -0.08938289503159      2.55648742167053
  H          -0.90538188584216     -1.64739054552841      2.75512668856754
  H           2.61683753714989      1.49196437105502     -2.67287329700497
  H           0.92959504943764      1.08964373356604     -2.32998853534573
  H           1.42864505950920      2.78138538897925     -2.40893185614267
  H           3.25542325242669      4.71553768370647     -0.00835290756354
  H           1.86112507964054      4.46348088674973     -1.07649708500320
  H           1.61296307975445      4.81469474919260      0.63463195941622
  H           3.99807950207247      3.54528653397420      2.62275994420658
  H           2.30224480612419      3.98804655516630      2.82575453315440
  H           2.95107929486417      2.57551223349884      3.67228756998060
  H           4.05874922045262     -0.42957789272935      2.38882672478154
  H           2.98230214318071      0.35300708467642      3.55492778680662
  H           2.38509275676060     -0.97416192925154      2.55336297613493
  H           3.07654220198450     -1.16082784890931     -0.73848376064236
  H           1.77091049378463     -1.58144440046540      0.38260590717982
  H           1.38725514737236     -0.92988772781649     -1.21898259556066
  H           0.45278579393979      0.12158272216958      3.18888964274845
  H          -0.96951962728579      2.45103075652775      3.49193755317962
  H          -3.49536682661693      1.65591612383554      3.32506715666099
  H          -2.73888753299769      1.46050188612675      1.70950307785930
  H          -0.93150275032306      0.86456917802063      5.61781784419293
  H          -2.52419497844256     -1.20469973010047      5.13847205956877
  H          -3.54532722906794     -0.91222936680134      2.70402400804877

63
K-L
  C          -0.94911519718749      0.82238758958056      2.27022283002675
  C          -1.18036990909839      1.40021523840792      0.44525057287009
  C          -1.71834024838600      0.24399805895229     -0.21292413854640
  C          -1.34024829454801     -0.67096608942515      2.10787229783950
  C           2.12494609981717      1.26377087643131     -0.57477823281769
  C           2.12526906732188      0.30377804878700      0.51770886185734
  C           2.51868680742282      2.49693188851590     -0.00635806605117
  C           2.76176876507423      0.92842224975683      1.69461897798404
  C           2.95861539799891      2.26798386143427      1.38688463830461
  Rh          0.69830610833784      1.75933089145827      1.02292635882780
  C          -1.75769210664065      2.64987082024488      0.16268656992425
  C          -2.70290183025991      0.44522210237932     -1.19200567339348
  C          -3.22374955359266      1.69019290542349     -1.47608320373740
  C          -2.73609813426256      2.81386466238674     -0.78169414864316
  F          -1.20330203618308      3.74839416812608      0.76950778768773
  F          -3.20036038701028      4.02782232308172     -1.10305253403429
  F          -4.22613302068820      1.85109978348871     -2.35472671429324
  F          -3.27986499741425     -0.61195455399605     -1.79845901746961
  B          -1.49679737505491     -1.04258907550005      0.57722894767045
  C          -1.49301131188052     -2.50012222294432      0.00249819373525
  C          -1.71991188559238     -3.63819058240425      0.78687809825828
  C          -1.16134581792269     -2.76830130501869     -1.33447657536505
  C          -1.67631471374005     -4.93321192093824      0.29176674961460
  C          -1.09431864532061     -4.04825027655295     -1.86368796623111
  C          -1.36056115738475     -5.13898776558256     -1.04509755021424
  F          -0.83152578446688     -1.76970335532117     -2.16765166103135
  F          -2.01054273224186     -3.51433791952889      2.09252848562849
  F          -1.92759836538282     -5.98150185221646      1.08234586321823
  F          -1.30243599880991     -6.37519399954799     -1.53669190851762
  F          -0.76198245832953     -4.24860972458286     -3.14266211414502
  C          -2.74346302835757     -0.68814231711369      2.88932785814643
  C          -2.14770461785384      1.47994058577414      3.03983270861365
  C          -3.34373982758073      0.67568820287263      2.50068880940770
  C          -2.02314405125501      0.87261499208074      4.42722816282444
  C          -2.37793707756956     -0.41660902568462      4.33408462092242
  C           1.72740658382338      0.96825479322497     -1.98047231804798
  C           1.87691702536200     -1.15476468439619      0.36675651929444
  C           2.60898235999918      3.81613918573347     -0.69460702324122
  C           3.50009773884477      3.34535310309125      2.26420057515505
  C           3.04110780295678      0.20726914818987      2.96785114657381
  H          -0.64681255166733     -1.32669414771795      2.65030549703896
  H           2.52507823214770      0.42985184673303     -2.50887769081778
  H           0.82700334944055      0.34528837976211     -2.01283791937073
  H           1.51656699273467      1.88529928838289     -2.53597573266652
  H           3.64679921537063      4.03396273913654     -0.98178537660660
  H           1.99590627156635      3.83894294401158     -1.59841622223792
  H           2.27533547220177      4.62866313008499     -0.04160745872337
  H           4.48556275024906      3.67628487967682      1.91110300789998
  H           2.84826008004716      4.22559312069557      2.26453508769160
  H           3.60764766565506      3.00909406686342      3.29767759142927
  H           3.86376831525038     -0.50864128234990      2.84167896906885
  H           3.31522316377823      0.89559967343275      3.77053348761691
  H           2.16668114955304     -0.36388503573433      3.30237840223429
  H           2.81158217646967     -1.66229235169517      0.08856731682472
  H           1.51738349222725     -1.60651428678670      1.29540685162833
  H           1.14606265801034     -1.34986930110186     -0.42156520069246
  H          -0.05669846934289      0.89936455766919      2.91626515981239
  H          -2.19400816523326      2.56889706772557      2.97892437322963
  H          -4.25961272723497      0.88542655062592      3.06055461860176
  H          -3.52501168395363      0.79893121898794      1.43158329322376
  H          -1.58977826093227      1.37514772943743      5.28579958456077
  H          -2.29078084503578     -1.17873479746119      5.10133085228088
  H          -3.35189647424558     -1.57151379904689      2.69819171936794

63
L
  C          -1.04104608387421      0.39531163279539      2.46348273662495
  C          -1.30319359229968      1.19348043367694      1.22238170023081
  C          -1.83505205749204      0.41464361287091      0.12937868133551
  C          -1.17905070348646     -1.10116864793238      2.02655380213230
  C           2.09938819702172      0.75367730434079     -0.30136448145019
  C           2.67796963802026      0.52731436826509      0.95527975339479
  C           1.89500716054928      2.19752938669902     -0.42414763016882
  C           2.92124287750925      1.83068853044567      1.59852495634716
  C           2.51684141683475      2.85598869910554      0.71765403636828
  Rh          0.71109542925933      1.66996496216273      1.25496845605308
  C          -1.13720902834757      2.63372492810038      1.20228192122467
  C          -2.12069011648679      1.09109774737083     -1.03256187302065
  C          -1.94646020254212      2.48999282062408     -1.12757622538035
  C          -1.49906793919111      3.22565682298055     -0.05697109013363
  F          -1.50818840623551      3.40585215427389      2.30502950741246
  F          -1.36485624342946      4.54797954809189     -0.20209322799133
  F          -2.15739140975826      3.09572940376487     -2.30878546589329
  F          -2.51025776484408      0.45689494444030     -2.14964175813589
  B          -1.71278968979847     -1.05435900586294      0.52978596234216
  C          -2.03896894682577     -2.30966858842683     -0.34241040822701
  C          -3.25039891316656     -2.44228681581020     -1.02248427252535
  C          -1.14347461315627     -3.36948036297580     -0.47968636376788
  C          -3.56191092169875     -3.55283829852658     -1.79391438253127
  C          -1.40699478862899     -4.48553115141517     -1.25927232391408
  C          -2.62882057691711     -4.57628579876486     -1.91694504475815
  F           0.05574628623643     -3.31395963589620      0.13226221511686
  F          -4.18679757460417     -1.49047041773029     -0.90353823245809
  F          -4.74127620865709     -3.65564186726548     -2.41104416739605
  F          -2.90806888474033     -5.64665798112131     -2.65882836596484
  F          -0.50837395960970     -5.46626130278982     -1.38777005460469
  C          -2.26063924234682     -1.63758279668064      3.04483820244060
  C          -2.07641434931217      0.53191936745184      3.65121252814608
  C          -3.18837627513106     -0.40710202384109      3.14259277756534
  C          -1.50111665696891     -0.30972363073940      4.77411098577257
  C          -1.60394928069946     -1.59346056228787      4.41218718531251
  C           1.67597688268811     -0.24972071934419     -1.31975210658803
  C           3.01977776156418     -0.78667061001349      1.57544917585230
  C           1.42701626221456      2.87899543708611     -1.66465946110021
  C           2.70281880666395      4.32819503915274      0.87819632378927
  C           3.60744163450755      2.00058460249775      2.91320579360307
  H          -0.24639821258536     -1.66543422994839      2.13676896084314
  H           2.34073798567733     -0.23502669362272     -2.19321027713959
  H           1.68158287166954     -1.26317248832432     -0.91074782957135
  H           0.66031066195330     -0.04456172777076     -1.67951769444904
  H           2.27368452780989      3.02239017742630     -2.34992265881290
  H           0.67504963727504      2.28515681360000     -2.19213029955363
  H           1.00019900471895      3.86248242124093     -1.45244439555875
  H           3.62128088480813      4.66384295596537      0.37733545122247
  H           1.86623192185469      4.88358257977320      0.44591674258089
  H           2.77339610636131      4.60886454163743      1.93196270968173
  H           4.69677384505223      1.92361859769478      2.79293905889055
  H           3.38625275704222      2.97427377631116      3.35669843993442
  H           3.30379912772079      1.22922540247957      3.62664269960548
  H           4.10399430635089     -0.95953560043988      1.55860161633853
  H           2.70342962481728     -0.82851011546129      2.62327083020593
  H           2.53915718166764     -1.61551647179269      1.05007527629261
  H          -0.02535525292043      0.66099313402457      2.90747650482394
  H          -2.34199649076418      1.56332273546694      3.88217332714199
  H          -3.98350391083012     -0.53730210864038      3.88211128578168
  H          -3.61554332415009     -0.09876531133880      2.18096240319467
  H          -0.99312699924760      0.08888752982550      5.64560121752755
  H          -1.19480656865143     -2.45604586168340      4.92743855368279
  H          -2.71434160845050     -2.58682858519599      2.75046531228169

63
L-M
  C          -1.18554273824456      0.55565629287550      2.73545922777358
  C          -1.42468327957415      1.40278435216246      1.51271723333529
  C          -1.84130707109551      0.66935707148402      0.34895092990992
  C          -1.31485899407956     -0.92185867535850      2.26111441777804
  C           2.05276832116373      0.36778584971895     -0.45847799940507
  C           2.64497239493911      0.24463179307074      0.80648272627754
  C           1.71390009115974      1.77882655694366     -0.61130966647670
  C           2.86042168835747      1.60283850122615      1.36579902538915
  C           2.36770877555664      2.54474134802682      0.45161901179442
  Rh          0.64099072776507      1.25005225964513      1.14845011135778
  C          -1.11929686555731      2.77396956837114      1.42509885382889
  C          -2.17163467283883      1.38773727364087     -0.79169968556060
  C          -2.03811413650677      2.78206189428156     -0.82680232240238
  C          -1.52624371155059      3.47204633337630      0.25266489885457
  F          -0.93636393902370      3.51879337670759      2.54997304701237
  F          -1.31375765030071      4.79741447816047      0.16714461866233
  F          -2.30476052647651      3.44664884166256     -1.96120564338983
  F          -2.44371844491311      0.76315456320160     -1.96150218562272
  B          -1.58969113073550     -0.81036290215971      0.70095688396491
  C          -1.72855576285951     -2.04127997600693     -0.25740817918898
  C          -2.84952501783284     -2.22594465696412     -1.06794659615724
  C          -0.75484420519299     -3.03511512500081     -0.33471576935581
  C          -2.98648236196387     -3.30556315030969     -1.92971692336277
  C          -0.84223714627865     -4.11646133139169     -1.19848987701001
  C          -1.96929220003739     -4.25038691357295     -2.00128802078883
  F           0.34545723802448     -2.95557868296436      0.43952923259866
  F          -3.87528915354292     -1.36722343587004     -0.98956379385971
  F          -4.08214666412062     -3.45466240080613     -2.67863434597439
  F          -2.07871764993975     -5.28968052302397     -2.82825770922219
  F           0.13392896912128     -5.02820870625724     -1.26468364815452
  C          -2.53126792760567     -1.43983871898095      3.13377599132764
  C          -2.29341974152599      0.69076154024518      3.85622456063761
  C          -3.40215785485393     -0.16959737009013      3.21238626395832
  C          -1.85228491852080     -0.22533272860338      4.97895280128093
  C          -1.99651667199389     -1.48586440642932      4.55321243234376
  C           1.78012114641168     -0.68331166369957     -1.48036857965948
  C           3.12475561477088     -1.00349424977216      1.46808542112688
  C           1.09262290142676      2.36013496253649     -1.83316564034530
  C           2.42419681774444      4.03272628948268      0.53072229860049
  C           3.58538523848177      1.86870320959321      2.64169204261365
  H          -0.42548781742908     -1.51388036118022      2.50155160275297
  H           2.43955897635118     -0.55194954423528     -2.34967392584070
  H           1.94934038904125     -1.68556978036612     -1.08217710224983
  H           0.74911184901129     -0.63568625079312     -1.84823940296132
  H           1.85041052451967      2.46125658324675     -2.62253446264153
  H           0.29625621110946      1.71782234805578     -2.22116823963241
  H           0.67268733277820      3.35119549531548     -1.64491826994756
  H           3.22654041060499      4.43027484888997     -0.10593469779494
  H           1.48586429993191      4.48535334412844      0.19688762094972
  H           2.60728911490075      4.37361424410749      1.55288238334870
  H           4.66979120486931      1.76351024613561      2.50019143788092
  H           3.39001865810338      2.87875186419687      3.00938262450603
  H           3.29210904587811      1.16135871118167      3.42325198773519
  H           4.21913582248748     -1.07803775060035      1.41146462480476
  H           2.85541345159382     -1.02006367897900      2.52925264997061
  H           2.69749216572839     -1.89310042817561      1.00121383617556
  H          -0.19069110805314      0.80671761930735      3.18977430484548
  H          -2.53086115260676      1.72387040158609      4.11547486607930
  H          -4.25761594471627     -0.29227619002811      3.88243881296860
  H          -3.73782294390025      0.19822190995614      2.23691012801361
  H          -1.39415739769613      0.10841523043270      5.90348592420525
  H          -1.67586653253711     -2.38855768288924      5.06258581530839
  H          -3.00273704772774     -2.35000591844473      2.75652403703271

63
M
  C          -1.16493388128713      0.82668254345781      2.91582366658375
  C          -1.24288676539788      1.68266385669222      1.67137588546594
  C          -1.58779132329928      0.92649041978552      0.48184351654951
  C          -1.01538237374524     -0.64200868906983      2.36928284471440
  C           2.09375922780215      0.16073590753504     -0.66623169325932
  C           2.66427910598727      0.01614515385851      0.62458158053454
  C           1.67394896666823      1.54604395325296     -0.76849081038552
  C           2.73521095382045      1.34176158720155      1.26648403236666
  C           2.17667468426038      2.28371090738624      0.39381461938580
  Rh          0.58492788133799      0.71979971897898      0.85309362583651
  C          -1.36332476077694      3.08977521638661      1.67187600141572
  C          -1.96344206393863      1.66845154834668     -0.66544720272147
  C          -2.08067342166688      3.02995046731378     -0.63163657333562
  C          -1.77134301332998      3.75497872119261      0.54910436686331
  F          -1.06077667969494      3.78261063074018      2.78644560407467
  F          -1.86250107890900      5.09174560841293      0.51833120499291
  F          -2.42673210292713      3.72860847729812     -1.72299446310765
  F          -2.18015642131425      1.03757179984401     -1.83360571948062
  B          -1.19233508113446     -0.54338490561952      0.74955608230312
  C          -1.44696674832964     -1.80481279863395     -0.15319858681353
  C          -2.61679482743541     -1.98258494200841     -0.89347675208025
  C          -0.54039018633264     -2.86073521997367     -0.21653330051961
  C          -2.85259422974918     -3.09979398497692     -1.68477105492653
  C          -0.72993720631362     -3.98956980334801     -0.99910228947828
  C          -1.89708736509887     -4.10659930561491     -1.74430694646276
  F           0.59389620503159     -2.80777864839154      0.51436935771256
  F          -3.60273373201901     -1.07244814232215     -0.82244193079949
  F          -3.99237892515325     -3.22896268377025     -2.37292533974962
  F          -2.10581339054038     -5.18822237674804     -2.49895222487532
  F           0.18975237287639     -4.96300052098023     -1.04384818743256
  C          -2.28048406707139     -1.36494468136006      3.04072008052056
  C          -2.51259764617722      0.76076790227664      3.76288774129103
  C          -3.33231837371117     -0.24794454129119      2.93728682668666
  C          -2.14931050949157     -0.08775024868886      4.95515119318503
  C          -2.00154368445387     -1.34967893470299      4.52197429492589
  C           1.96410304129377     -0.86088171806088     -1.74523131488444
  C           3.25350797816928     -1.21726935126082      1.22013779178922
  C           1.08040519778545      2.17238878225189     -1.98137606910569
  C           2.02852902508387      3.75277916695669      0.58736275126092
  C           3.33783069345939      1.58726127160373      2.60925950129039
  H          -0.10914442185181     -1.14794393590412      2.72781584603257
  H           2.71431507799672     -0.69127953177276     -2.52909853664611
  H           2.10504226448003     -1.87232526056459     -1.35937691659358
  H           0.97680855537804     -0.81980062506371     -2.21541255394973
  H           1.88028391515778      2.44619582018624     -2.68312667093088
  H           0.40298972821174      1.48688690757783     -2.49678892583852
  H           0.52922816358551      3.08456337525338     -1.73841400899990
  H           2.71000658327148      4.30499831660974     -0.07243806745918
  H           1.01054514735097      4.08552475548864      0.35201909547657
  H           2.24224649299203      4.04744645928817      1.61732476393515
  H           4.43361462796674      1.62226108236571      2.54539448904087
  H           2.99509695792772      2.53292028221922      3.03568820506498
  H           3.07999396489068      0.78834758837526      3.31106335610584
  H           4.34791014511844     -1.13338106511863      1.25430438124223
  H           2.90815517784187     -1.37054428126555      2.24778691313259
  H           2.99471759037443     -2.10667126712920      0.64497206983070
  H          -0.34703370217888      1.15067489104395      3.56907598890585
  H          -2.95080709255880      1.74145285573814      3.96045716534806
  H          -4.26319447849389     -0.51782403135380      3.44458834410528
  H          -3.53764994273220      0.07186887745180      1.91250367762431
  H          -1.90547509544625      0.29846825773548      5.93913280984549
  H          -1.61516243941013     -2.19153494658331      5.08733086779910
  H          -2.51183769414942     -2.32836166852841      2.58306759659741

63
M-N
  C          -1.69104877254208      1.20410643448187      2.61770659220223
  C          -2.14114626288454      1.90182648530043      1.35898967292025
  C          -1.81743118285898      1.18087540151207      0.18352446289438
  C          -1.06718342093444     -0.13645942984978      2.12230907189226
  C           1.96408966772020      0.15539257710177     -0.63968067015448
  C           2.59063592398355     -0.30200891408662      0.60217123265844
  C           1.84237618338047      1.55092399801982     -0.54542370951938
  C           2.98981871567061      0.87137859117963      1.37422933825448
  C           2.47553730935227      1.99429165139797      0.70715951216396
  Rh          0.77003761988050      0.61640857960614      1.23863297119329
  C          -2.70231633743211      3.16037115069471      1.28300671548254
  C          -2.04622653307006      1.79934016920618     -1.03844116320184
  C          -2.61555903002121      3.06270927684757     -1.12076927620931
  C          -2.95216296799250      3.74705868041787      0.04538879684754
  F          -3.00295981096705      3.85567172685604      2.39871484273681
  F          -3.49170599605493      4.96827269189259     -0.03691020821603
  F          -2.82871870150397      3.64619443505538     -2.30720628037079
  F          -1.69560174666630      1.19679771884116     -2.19479489495339
  B          -1.22655554893573     -0.22829202851154      0.59540469684597
  C          -1.42563484653998     -1.58079218908100     -0.19363782663878
  C          -2.45799121495548     -1.77855714399316     -1.11609369513246
  C          -0.65749268235174     -2.71891720734511      0.05829308921733
  C          -2.67156353721493     -2.97793921643703     -1.78480623894505
  C          -0.83168673744335     -3.93357165058442     -0.58748358816311
  C          -1.84780546981683     -4.06456419990161     -1.52463688837361
  F           0.33210598271708     -2.66855594526695      0.97552395596144
  F          -3.34332855846338     -0.79827151966247     -1.36418673985510
  F          -3.67587106013685     -3.10522395904036     -2.65945599978244
  F          -2.04139437901370     -5.22738105186525     -2.15233687187655
  F          -0.03875164472061     -4.97856384541162     -0.31148678325461
  C          -1.56156199065857     -1.18760794523429      3.12910979937540
  C          -2.72489203941433      0.67682927700722      3.68347735420217
  C          -3.04849432933414     -0.73382323934903      3.14678773218341
  C          -1.84140317439941      0.31196478387001      4.86863779805312
  C          -1.14434548532180     -0.77909015921279      4.53363163995239
  C           1.58352302695367     -0.70804439234978     -1.79328119009531
  C           3.08862673409355     -1.67770641960628      0.87654514009181
  C           1.26140423161266      2.48605743535633     -1.54922312741037
  C           2.56998396487348      3.42147974064749      1.12399481402757
  C           3.81077963951907      0.83788990260313      2.62028852142893
  H           0.53105060601347      0.12578104025159      2.72758814796792
  H           2.42745641387440     -0.80655751056610     -2.48899986375504
  H           1.30451662764726     -1.71317466504836     -1.46846875786095
  H           0.73423551210931     -0.29151341059688     -2.33990380125360
  H           2.05934989108338      3.05727149748050     -2.04197851686320
  H           0.69706533563543      1.95571717858919     -2.31711530328138
  H           0.58845230618781      3.21107126664982     -1.07851136612151
  H           3.32167906109386      3.94779825218991      0.52047644725367
  H           1.61803033263070      3.94186286191310      0.97770410431318
  H           2.85213378364777      3.51718628086924      2.17471001963565
  H           4.88099454395976      0.82259196845579      2.37478579794028
  H           3.62236753997511      1.71139450363484      3.24865065087252
  H           3.59227113933477     -0.05373378138885      3.21259354644031
  H           4.17457374392098     -1.70346813637834      0.70907067183068
  H           2.90515854268250     -1.97107871793807      1.91346207139247
  H           2.62514292875205     -2.41990164935482      0.22737024014850
  H          -0.98315744364076      1.86218236696846      3.14358875466932
  H          -3.55600798354164      1.35788660517439      3.87732035428209
  H          -3.65389186936941     -1.31225172302393      3.85104297421651
  H          -3.50763306433294     -0.73509344196990      2.15218982036398
  H          -1.71901180677021      0.92394836516524      5.75592342718582
  H          -0.34501383164100     -1.24427224148207      5.10069964636655
  H          -1.36360484736066     -2.21962316070106      2.83819333582308

63
N
  C          -1.47582087900558      1.23148946298895      2.31037130589842
  C          -2.00427400483845      1.83810466821751      1.03627633791102
  C          -1.85119716098434      0.97364631124603     -0.07554440887410
  C          -1.13163046238094     -0.23461118298945      1.95140097160708
  C           1.78215155804450      0.42048018762575     -0.51123205376711
  C           2.53102993212655     -0.22928107013291      0.57364437081129
  C           1.65878725097621      1.77791536752192     -0.18804780983739
  C           2.97506612349160      0.80500195606161      1.48941324304494
  C           2.36272349188974      2.01157981450532      1.07237981624285
  Rh          0.80731795094997      0.48285821783591      1.59594343507226
  C          -2.47090464992278      3.12410834213776      0.87727811335882
  C          -2.16325532287955      1.47727060514700     -1.32692601234679
  C          -2.67064623076860      2.76466169994054     -1.49185316284170
  C          -2.83199095734841      3.59066717128748     -0.38722430289689
  F          -2.58247760991501      3.96199458972042      1.92856785351740
  F          -3.30866146919898      4.82980594964249     -0.54513775811875
  F          -2.97695956480612      3.22759409360624     -2.70983656066271
  F          -1.94470348401257      0.76044799220048     -2.44844041190128
  B          -1.34832248578971     -0.42488321921034      0.46820906055688
  C          -1.48042812432090     -1.82418686180174     -0.23875033133403
  C          -2.51196488415744     -2.10898353836576     -1.13880821630248
  C          -0.65622296213427     -2.91000824596349      0.06791206586047
  C          -2.67493456140767     -3.34588835159344     -1.74882462057121
  C          -0.77592031162299     -4.15657850060492     -0.52961248095845
  C          -1.79332877322745     -4.37601069083955     -1.44916705262595
  F           0.32147608530012     -2.77511463876723      0.98118893713024
  F          -3.44540049719687     -1.18306722317680     -1.40960686368226
  F          -3.68134238896984     -3.56269433982011     -2.60167266839630
  F          -1.93689779365941     -5.57325384425153     -2.02008118147115
  F           0.06280799082803     -5.15218606881722     -0.21607612213660
  C          -1.71419293328258     -1.06894984050645      3.10080638848827
  C          -2.41774796504875      1.03064928923884      3.56610463147303
  C          -3.07531972076561     -0.32466272982518      3.21775850288723
  C          -1.49113355470971      0.60005964874334      4.68667925113997
  C          -1.06715003524591     -0.63702573689768      4.40621936610636
  C           1.33949726389107     -0.26846064469664     -1.75504614650290
  C           3.08094271219990     -1.61411498709313      0.52924712999409
  C           0.97810207936410      2.84902568192447     -0.97020049008294
  C           2.48902266863636      3.34909765457102      1.71985985066349
  C           3.93579731003164      0.61821366782273      2.61647729210266
  H           0.94351735355167     -0.30130296982342      2.93152219201274
  H           2.18972771281428     -0.37537244636399     -2.44240220743849
  H           0.96094230641978     -1.27207948109321     -1.54357227337953
  H           0.54982656388903      0.28100822966560     -2.27014414733469
  H           1.70577971687401      3.59304715272501     -1.31816846652719
  H           0.46586528777113      2.44405219677561     -1.84483088604267
  H           0.23367361306341      3.38048516959042     -0.36569322421657
  H           3.28246715111381      3.93236625621665      1.23342183110349
  H           1.56222451251314      3.92345053089433      1.63099569840536
  H           2.73869995288847      3.26105213256524      2.77965966584662
  H           4.96739030674460      0.74976070022755      2.26393969144798
  H           3.76083739769895      1.33931843170941      3.41873198248313
  H           3.85264737651758     -0.38346882821150      3.04386029310295
  H           4.10390276493615     -1.58961555887318      0.12801886463738
  H           3.11866552526339     -2.06136581332384      1.52518551454233
  H           2.48428020784398     -2.26725737611844     -0.10826215834424
  H          -0.60226074094769      1.84926236740055      2.66178864109190
  H          -3.06785252274952      1.88553951545589      3.76237312649424
  H          -3.70253183195307     -0.69865479194578      4.03242704871031
  H          -3.63455818188191     -0.31099353379369      2.27542683684781
  H          -1.14550429508881      1.24935952541124      5.48360254863112
  H          -0.31536694475578     -1.20705988346699      4.94034947811609
  H          -1.74937286265592     -2.14133418225572      2.90022068125407

63
N-O
  C          -1.38456054732045      1.08982850178314      2.07881857793824
  C          -1.81495190668972      1.70006853762847      0.80505813268124
  C          -1.83476454925316      0.72750239133474     -0.24089621218583
  C          -1.28859694382871     -0.33948351895600      1.90180527782743
  C           1.68483082108636      0.70054223492948     -0.43931204540827
  C           2.48946941604023     -0.05762018064864      0.47567251337822
  C           1.53995581644088      2.01827058226428      0.08860930139118
  C           2.85635916520351      0.80359283263399      1.56930942466776
  C           2.24706183238215      2.08997791209703      1.33277970431864
  Rh          0.70419584657309      0.51800372954159      1.76737907228768
  C          -2.18162740831642      3.00290272077667      0.54823707512606
  C          -2.17096377553682      1.14211916926992     -1.51428007339394
  C          -2.57204660467638      2.45713745587606     -1.76980728335583
  C          -2.58286711820798      3.38169530164512     -0.73602475314001
  F          -2.14782488539990      3.94890286939307      1.50881583612073
  F          -2.94421516689103      4.64460247327705     -0.98052007865856
  F          -2.93095561207821      2.83581479993842     -3.00281475695090
  F          -2.14095348635968      0.30072992365504     -2.56446562962556
  B          -1.47708041206860     -0.66014670921652      0.41713297463347
  C          -1.57718865337350     -2.08048252482886     -0.23715621075954
  C          -2.64720185558609     -2.43236392698189     -1.06373179067280
  C          -0.66356223337094     -3.10220906770322      0.02560504283727
  C          -2.78223952598896     -3.68971704320929     -1.63559514495902
  C          -0.75047932940590     -4.36427852867124     -0.54444369543601
  C          -1.82044396495391     -4.65945340348889     -1.38047439574473
  F           0.37255402835750     -2.87952301832337      0.85145646294031
  F          -3.63522777795750     -1.55357464838791     -1.28884121590503
  F          -3.83134705083702     -3.98519550285381     -2.40824563264347
  F          -1.93334427583251     -5.87283672439114     -1.92040963374574
  F           0.17135249394676     -5.29949754116327     -0.28954893345657
  C          -1.93400683402233     -0.95108200333505      3.17167678861761
  C          -2.14155532723723      1.29505489228744      3.42070740988085
  C          -3.11159113080324      0.07336839687290      3.28000958946061
  C          -1.27986719520159      0.77877724838760      4.55861359146752
  C          -1.15676340996299     -0.54342176897038      4.41174565046006
  C           1.23758836428715      0.22842713545847     -1.78294343052697
  C           3.04700166682970     -1.41847928450241      0.21863680124623
  C           0.89649776279660      3.18022629047224     -0.58540447989650
  C           2.46275815750377      3.33166817855998      2.13417301277756
  C           3.84442574962493      0.48076069536332      2.64331516552987
  H           0.87383705799255     -0.76260827117487      2.60943313479951
  H           2.06701604229410      0.29397621170150     -2.49998204708536
  H           0.90207993665887     -0.81242709719804     -1.76065288201911
  H           0.41788261764428      0.83325724706918     -2.17363475398875
  H           1.65870054452185      3.78820160633535     -1.09104444352858
  H           0.17193300990195      2.86576285791315     -1.33851405904388
  H           0.38310443390204      3.83186624371303      0.12746722087543
  H           3.28437201693284      3.92244068946653      1.70729311282271
  H           1.56961110546634      3.96181817575990      2.14396716473680
  H           2.72050755130257      3.09888612877753      3.16953827210401
  H           4.86043802021369      0.73702290394553      2.31532274428155
  H           3.63690187587481      1.03815528634807      3.55963571041101
  H           3.83011863954777     -0.58328015858907      2.89055428037473
  H           4.03261653033234     -1.33115048304327     -0.25870679387061
  H           3.17214706299809     -1.98964065963346      1.14125930324982
  H           2.40463219131224     -1.99818170248066     -0.44644743450924
  H           0.71192184523352      0.86710052861948      3.26316663147656
  H          -2.58674697430109      2.28166399286620      3.55443654121716
  H          -3.73941446949242     -0.08117067842221      4.16356816667405
  H          -3.72661204796304      0.11914955312076      2.37320807034870
  H          -0.77898327738048      1.41052503095779      5.28373547925687
  H          -0.52384711736438     -1.20961711701893      4.98748449744446
  H          -2.19239373554024     -2.00851116684760      3.08656907484886

63
O
  C          -1.38456054732045      1.08982850178314      2.07881857793824
  C          -1.81495190668972      1.70006853762847      0.80505813268124
  C          -1.83476454925316      0.72750239133474     -0.24089621218583
  C          -1.28859694382871     -0.33948351895600      1.90180527782743
  C           1.68483082108636      0.70054223492948     -0.43931204540827
  C           2.48946941604023     -0.05762018064864      0.47567251337822
  C           1.53995581644088      2.01827058226428      0.08860930139118
  C           2.85635916520351      0.80359283263399      1.56930942466776
  C           2.24706183238215      2.08997791209703      1.33277970431864
  Rh          0.70419584657309      0.51800372954159      1.76737907228768
  C          -2.18162740831642      3.00290272077667      0.54823707512606
  C          -2.17096377553682      1.14211916926992     -1.51428007339394
  C          -2.57204660467638      2.45713745587606     -1.76980728335583
  C          -2.58286711820798      3.38169530164512     -0.73602475314001
  F          -2.14782488539990      3.94890286939307      1.50881583612073
  F          -2.94421516689103      4.64460247327705     -0.98052007865856
  F          -2.93095561207821      2.83581479993842     -3.00281475695090
  F          -2.14095348635968      0.30072992365504     -2.56446562962556
  B          -1.47708041206860     -0.66014670921652      0.41713297463347
  C          -1.57718865337350     -2.08048252482886     -0.23715621075954
  C          -2.64720185558609     -2.43236392698189     -1.06373179067280
  C          -0.66356223337094     -3.10220906770322      0.02560504283727
  C          -2.78223952598896     -3.68971704320929     -1.63559514495902
  C          -0.75047932940590     -4.36427852867124     -0.54444369543601
  C          -1.82044396495391     -4.65945340348889     -1.38047439574473
  F           0.37255402835750     -2.87952301832337      0.85145646294031
  F          -3.63522777795750     -1.55357464838791     -1.28884121590503
  F          -3.83134705083702     -3.98519550285381     -2.40824563264347
  F          -1.93334427583251     -5.87283672439114     -1.92040963374574
  F           0.17135249394676     -5.29949754116327     -0.28954893345657
  C          -1.93400683402233     -0.95108200333505      3.17167678861761
  C          -2.14155532723723      1.29505489228744      3.42070740988085
  C          -3.11159113080324      0.07336839687290      3.28000958946061
  C          -1.27986719520159      0.77877724838760      4.55861359146752
  C          -1.15676340996299     -0.54342176897038      4.41174565046006
  C           1.23758836428715      0.22842713545847     -1.78294343052697
  C           3.04700166682970     -1.41847928450241      0.21863680124623
  C           0.89649776279660      3.18022629047224     -0.58540447989650
  C           2.46275815750377      3.33166817855998      2.13417301277756
  C           3.84442574962493      0.48076069536332      2.64331516552987
  H           0.87383705799255     -0.76260827117487      2.60943313479951
  H           2.06701604229410      0.29397621170150     -2.49998204708536
  H           0.90207993665887     -0.81242709719804     -1.76065288201911
  H           0.41788261764428      0.83325724706918     -2.17363475398875
  H           1.65870054452185      3.78820160633535     -1.09104444352858
  H           0.17193300990195      2.86576285791315     -1.33851405904388
  H           0.38310443390204      3.83186624371303      0.12746722087543
  H           3.28437201693284      3.92244068946653      1.70729311282271
  H           1.56961110546634      3.96181817575990      2.14396716473680
  H           2.72050755130257      3.09888612877753      3.16953827210401
  H           4.86043802021369      0.73702290394553      2.31532274428155
  H           3.63690187587481      1.03815528634807      3.55963571041101
  H           3.83011863954777     -0.58328015858907      2.89055428037473
  H           4.03261653033234     -1.33115048304327     -0.25870679387061
  H           3.17214706299809     -1.98964065963346      1.14125930324982
  H           2.40463219131224     -1.99818170248066     -0.44644743450924
  H           0.71192184523352      0.86710052861948      3.26316663147656
  H          -2.58674697430109      2.28166399286620      3.55443654121716
  H          -3.73941446949242     -0.08117067842221      4.16356816667405
  H          -3.72661204796304      0.11914955312076      2.37320807034870
  H          -0.77898327738048      1.41052503095779      5.28373547925687
  H          -0.52384711736438     -1.20961711701893      4.98748449744446
  H          -2.19239373554024     -2.00851116684760      3.08656907484886


63
P
  C          -1.78873193964069      0.53427037356181      1.71890952412861
  C          -1.88094482570732      1.39734912013189      0.54292564004338
  C          -1.59487827980469      0.61095876796743     -0.60794363260388
  C          -1.29223064581782     -0.71216513720942      1.44151389295089
  C           2.01484498729330      0.46436544819685      0.91952538300574
  C           2.66779598324142     -0.23706693756785      2.01073636944225
  C           2.05025821076156      1.84145449333863      1.20208102782062
  C           3.21118273279172      0.72661511508086      2.89804698628023
  C           2.76616893323023      2.02485802889914      2.45353676788837
  Rh          0.98745158877036      0.95794538011655      3.15940409747586
  C          -2.12580774917464      2.74369651870035      0.43844744577439
  C          -1.51858764735811      1.24029710266525     -1.82167634626817
  C          -1.76084429777741      2.62252545820736     -1.94330075582957
  C          -2.06692869932761      3.36600773465400     -0.82005806453348
  F          -2.39739668533468      3.50427088315796      1.51036954390218
  F          -2.29016852569512      4.67790817044607     -0.92580550030174
  F          -1.68488912381617      3.21721841609061     -3.13741770844632
  F          -1.18805226587158      0.58070044194776     -2.94446401557295
  B          -1.33581034951845     -0.87250500537953     -0.08057709513152
  C          -1.44987816183642     -2.19597228856170     -0.89819523568894
  C          -2.31623674607692     -2.33676659251475     -1.98802805814900
  C          -0.72915333525781     -3.34287935651895     -0.55214527105237
  C          -2.44006840748926     -3.51824071972278     -2.70560031269402
  C          -0.81299276901748     -4.53506556624022     -1.25292277600505
  C          -1.67927380472750     -4.62159519699958     -2.33752841918917
  F           0.12200063069486     -3.30631366230442      0.48792961343714
  F          -3.10791477232241     -1.32122683581237     -2.35302452153081
  F          -3.28869090602703     -3.61335837755127     -3.73160874528167
  F          -1.78377099829684     -5.76155353721874     -3.01636699569697
  F          -0.08137790415937     -5.59625571421019     -0.90137309948834
  C          -1.28113964332767     -1.44243695093850      2.76709724139692
  C          -2.23022109837286      0.58740485172717      3.15868555031990
  C          -2.64599393153853     -0.91252097889438      3.33363273523685
  C          -0.94936815136589      0.55103655850914      4.01393978777974
  C          -0.33054313765351     -0.69336441459854      3.76216260982412
  C           1.57891264482481     -0.18671467145331     -0.33719479646399
  C           2.91408045383475     -1.70999838545516      2.04100805584421
  C           1.55854408936694      2.95480208326589      0.33679815339450
  C           3.23837220608906      3.34105130310372      2.98599588428052
  C           4.14947657224937      0.46154115902733      4.03126464367943
  H           1.29020198755432      1.14235462973010      4.65076609887696
  H           2.38505879116706     -0.80494458236093     -0.75190158277454
  H           0.73442034202532     -0.87593696385953     -0.16433475623941
  H           1.27232779032121      0.53569239017857     -1.09494601330883
  H           2.39567208077724      3.43608390279870     -0.18646156777791
  H           0.85057532781274      2.59801178516144     -0.41487593356081
  H           1.05497458112747      3.72506409158552      0.92761787087609
  H           4.18932830929200      3.62721262869605      2.51653232841394
  H           2.51396009138931      4.13422129990108      2.78503464503406
  H           3.39516053300976      3.30267847824245      4.06650128020187
  H           5.18607189839718      0.44725214714636      3.66907975578112
  H           4.07539755888096      1.23271077919989      4.80122335686422
  H           3.94930402103575     -0.50345837747951      4.50394249602907
  H           3.80304424363136     -1.96636546649954      1.44771747447043
  H           3.08354150221352     -2.06775720540931      3.05970755295817
  H           2.06906121446284     -2.26269713874339      1.62439332255735
  H           0.27291541625630      2.31211959503998      3.44342404315600
  H          -2.94774791603577      1.36370381806425      3.42582367787744
  H          -2.81130770702638     -1.17531430176385      4.38528769974273
  H          -3.50909613040035     -1.20783336449916      2.72467221639341
  H          -0.98299314431675      1.03110744485996      4.98493024096625
  H           0.18356952825019     -1.27403933584912      4.52194652933133
  H          -1.13857055065991     -2.52274333378411      2.73366866015308

63
P-Q1
  C          -1.73850124406612      0.82359203630222      1.50634863271966
  C          -1.79278231517722      1.51383935114632      0.21571007899858
  C          -1.68981576549748      0.54296902024756     -0.82525029753132
  C          -1.57255815679410     -0.52806281959310      1.38025831045012
  C           2.04686091943746      0.68701229949548      0.92424794537041
  C           2.91195273959290     -0.12337905791760      1.74225505667847
  C           1.88519318367479      1.93773895545694      1.57746753877025
  C           3.32628750262757      0.64778951681188      2.87083385919364
  C           2.64866358549332      1.92127198514835      2.79712737158772
  Rh          1.17070944721316      0.29770052699677      3.15463228801920
  C          -1.93523749700091      2.84491911684607     -0.07851466351965
  C          -1.64209329502536      0.98276060061684     -2.12001896754536
  C          -1.77171293341173      2.35362042221723     -2.43384276960812
  C          -1.92648778306837      3.27441745548643     -1.41992792756833
  F          -2.05780896174930      3.78060409971226      0.87582305019100
  F          -2.05551637415155      4.57150700654465     -1.70135509860119
  F          -1.75251492297922      2.75510583062551     -3.70632695251161
  F          -1.46013992434222      0.14806752251708     -3.15284516529568
  B          -1.56045300660778     -0.87523078661221     -0.10775423069457
  C          -1.53543022422893     -2.28767514987927     -0.75425980523885
  C          -2.33607851222545     -2.65566084616690     -1.83862286565715
  C          -0.70721587646202     -3.28886519830394     -0.23766418907336
  C          -2.30313705720261     -3.92403407827010     -2.39954208820952
  C          -0.63264989850995     -4.56095542197960     -0.78270901844160
  C          -1.44077308515201     -4.87807562121185     -1.86971643048348
  F           0.09266520988001     -3.01674551816107      0.80594906313570
  F          -3.21703563699628     -1.78282973598298     -2.34268463185547
  F          -3.09247943175960     -4.24487300786833     -3.42682920667913
  F          -1.39152924551501     -6.09762748351465     -2.39948687824174
  F           0.19768021002932     -5.47973776312631     -0.28288148896348
  C          -1.80216499062810     -1.10631017013332      2.75894968835327
  C          -2.02221540196887      1.15832678829514      2.93974317627358
  C          -2.90358892412510     -0.10719727954514      3.26040612042031
  C          -0.79102435666785      0.78555125388664      3.82946745359474
  C          -0.68344715217425     -0.65214085958910      3.73303373587842
  C           1.56656333878529      0.28228985830862     -0.42651884855232
  C           3.42289185401612     -1.47352060045437      1.35379429851445
  C           1.19487927477484      3.15564734079750      1.05678307322532
  C           2.88947547159763      3.10616963548173      3.67707298224467
  C           4.37858419752420      0.26704558128889      3.86237363368084
  H           0.81785132490490     -1.23722952744288      3.30526343763575
  H           2.41160760308285      0.03288478819382     -1.08121954315402
  H           0.92511827791020     -0.60950928285738     -0.38413330345881
  H           0.99195397623726      1.07517174707794     -0.90774383466142
  H           1.92731373018260      3.95487413052255      0.88475836564231
  H           0.69154967388581      2.95850202806710      0.10902180630559
  H           0.45204915125389      3.54234410817061      1.76044003984785
  H           3.71748571217054      3.71874914638669      3.29312920501264
  H           2.00299397473448      3.74388463326155      3.73288177265849
  H           3.14369502569657      2.80344876853227      4.69577234344023
  H           5.37295348819317      0.54918053800108      3.49107066991487
  H           4.22386016678991      0.76841647691266      4.82046402993683
  H           4.38311986124402     -0.80976198850208      4.04853009488730
  H           4.28131490659965     -1.37518227293345      0.67526504303869
  H           3.75101320714832     -2.04546562321692      2.22481886977025
  H           2.65517291882309     -2.05644040613837      0.83807057309504
  H           1.43002845760999      0.20091354740134      4.67674160583096
  H          -2.45072164501720      2.14034542266499      3.14280901885576
  H          -3.12313229580643     -0.19716449528595      4.33109822400247
  H          -3.83071372122686     -0.15768539555941      2.67611263715993
  H          -0.77972249835403      1.28155571771946      4.79630973220167
  H          -0.60098990837976     -1.24683377166993      4.64070114840520
  H          -2.03416934884217     -2.17197109522594      2.80314123060399

63
P-Q2
  C          -1.81237262119124      0.58385025305650      1.69136329515102
  C          -1.88026050976263      1.43314442913431      0.50393398216041
  C          -1.60744173335212      0.62766287154395     -0.63825820138874
  C          -1.37063702345121     -0.68334962718148      1.42951009380551
  C           2.04537788285691      0.44307763450886      0.93317413544749
  C           2.75639629039714     -0.24259127221022      1.98657670651587
  C           2.02849039072047      1.82391972582615      1.24322739406048
  C           3.26656918200138      0.74321862969953      2.88836576109341
  C           2.77142633532758      2.02595090831268      2.46279290995537
  Rh          1.07904618378383      0.74635685046158      3.17366162660661
  C          -2.09886263471499      2.78171142274839      0.38181846648328
  C          -1.51478849299177      1.24208938833799     -1.85819194109759
  C          -1.73363280030104      2.62767543184957     -1.99731969180352
  C          -2.02940011269996      3.38893736399922     -0.88414092446214
  F          -2.35054772460600      3.56164899174427      1.44604950489649
  F          -2.22923274091109      4.70288135041199     -1.00414237756369
  F          -1.64562783581017      3.20546172483254     -3.19835421832936
  F          -1.19025747286935      0.56621718611486     -2.97176534699925
  B          -1.37672478115570     -0.85448067308556     -0.09587606173355
  C          -1.47180910953056     -2.18601223565526     -0.89870552200895
  C          -2.31883721370001     -2.34615712734943     -2.00049308126638
  C          -0.75334281589664     -3.32402081291633     -0.51876097554475
  C          -2.42934356803357     -3.54051099415357     -2.69824480254693
  C          -0.82365278596063     -4.52828020014966     -1.20033067516271
  C          -1.67259187929893     -4.63531057495538     -2.29708439187604
  F           0.08026038940730     -3.26422661579333      0.53323552904847
  F          -3.10595469449822     -1.33796058290018     -2.39451766595041
  F          -3.26153635672966     -3.65623642073366     -3.73539203130656
  F          -1.76479304220375     -5.78733821006899     -2.95658508362489
  F          -0.09568870146894     -5.58169621781613     -0.82013234447717
  C          -1.39201108182120     -1.40381756426783      2.75766378993409
  C          -2.21762799267168      0.68606207639987      3.13697032502481
  C          -2.70961045913375     -0.78601406544204      3.34398094538658
  C          -0.92732122548018      0.59018508565608      3.98845063786846
  C          -0.37692898761166     -0.72017764496650      3.73241211584348
  C           1.57610223065129     -0.20603124610889     -0.31492264338161
  C           3.09048562347364     -1.69932109281864      1.98311956099571
  C           1.45735944492037      2.92533636787141      0.41215495340989
  C           3.15992700341289      3.35486711445515      3.02794073160232
  C           4.25251634688329      0.50363630607707      3.98671764490252
  H           1.40754701676555      0.74105162867849      4.68018902413726
  H           2.35982954613814     -0.84384532457005     -0.74161081611717
  H           0.71638961263382     -0.87321738208002     -0.12765303614462
  H           1.27432354835246      0.52059393116387     -1.07110330187873
  H           2.25859599060486      3.48085475020598     -0.09308644604016
  H           0.77766841834629      2.54362104287549     -0.35288388094730
  H           0.90144178291932      3.64215743625381      1.02433239141723
  H           4.06768875359752      3.73739657798378      2.54087236369259
  H           2.36866617670399      4.09546101911382      2.88329025536369
  H           3.35880850602646      3.29021807435436      4.10044450941999
  H           5.27541579398057      0.55820068414210      3.59102776418708
  H           4.15882819620013      1.24931707489426      4.77931360732519
  H           4.12022076256274     -0.48297738495755      4.43726437919635
  H           3.99079064970918     -1.89083685781411      1.38240634648255
  H           3.28148656292103     -2.06821560056002      2.99384290033317
  H           2.27520192169792     -2.29128909343362      1.55964334609934
  H           0.00587820194146      1.85000417631062      3.58928421250976
  H          -2.89035326380876      1.50183743887844      3.40520627717726
  H          -2.86815033939349     -1.02776302315059      4.40191635101841
  H          -3.60465693176221     -1.03137664167654      2.75957075412172
  H          -1.01274607273199      0.96677094304896      5.00520748673206
  H          -0.02429950960564     -1.33869209769081      4.55339333360627
  H          -1.32404922977877     -2.49157530643959      2.72805904863996

63
Q1
  C          -1.84574064785017      0.78527061463608      1.56037450450320
  C          -1.82955966153480      1.50168112833255      0.28241060772748
  C          -1.74351534300168      0.54727394684086     -0.77599636726227
  C          -1.78070547822131     -0.57335066398681      1.40486957438516
  C           2.13087347392306      0.67010547174179      0.89195323020893
  C           3.00856070671271     -0.10517955396148      1.76296433207554
  C           1.93536332092789      1.93182860157173      1.47691709605834
  C           3.38982255437092      0.70147512249707      2.85558897774185
  C           2.63762630179290      1.94705866017147      2.75360455291799
  Rh          1.21699721960779      0.41705867845263      3.08271099798341
  C          -1.91416495472001      2.84160320854480      0.01273192557340
  C          -1.65285585460750      1.00991999105796     -2.06018056004935
  C          -1.72332489329925      2.39163753044200     -2.34923390731361
  C          -1.86186974453967      3.29700760195970     -1.32034068136980
  F          -2.02113645219364      3.76324940126901      0.98135656151895
  F          -1.93010430390423      4.60351220603010     -1.57638435664017
  F          -1.66076748319766      2.81591692265402     -3.61270221279845
  F          -1.48311036375825      0.19049515025957     -3.10684858419453
  B          -1.69512734125476     -0.88902457561992     -0.08505337652546
  C          -1.61319680149072     -2.28500246726293     -0.76403083550809
  C          -2.36881610420194     -2.64450109545391     -1.88191143165168
  C          -0.77764340848369     -3.27697700740900     -0.24451444799612
  C          -2.28901953834853     -3.89888664070657     -2.46935630820213
  C          -0.65436924780856     -4.53379568026436     -0.81531427012186
  C          -1.42097439688709     -4.84450599179875     -1.93385680909790
  F          -0.01637341901637     -3.00936681560107      0.83128496190826
  F          -3.25210181167927     -1.77817403106579     -2.39344855109078
  F          -3.03899738678047     -4.21437260607620     -3.52709624819500
  F          -1.32597552759845     -6.05019939823553     -2.48881570126727
  F           0.18254544627966     -5.44375151672771     -0.31044325333843
  C          -1.97488506322906     -1.16206148431170      2.78224148849143
  C          -2.00799003516653      1.11210305148377      3.00802237592920
  C          -2.93055404027575     -0.09394449556348      3.39484532530277
  C          -0.70967191340172      0.66863973704143      3.77466489682854
  C          -0.70352142473024     -0.85755445634941      3.63139954712961
  C           1.66011778762466      0.18846582764913     -0.43900787443525
  C           3.50181772065719     -1.47906962706315      1.44563289171612
  C           1.25852849448258      3.12714726446297      0.89706084414808
  C           2.84228836856860      3.16527932533464      3.59270420064290
  C           4.40659729777587      0.37911762615317      3.90149413767390
  H           0.22306975269766     -1.27256831071876      3.09447279800246
  H           2.50897555949674      0.04986043785549     -1.12187991726995
  H           1.15129183189502     -0.78031479505853     -0.36388941463107
  H           0.96604035123353      0.89102396579076     -0.90270143506152
  H           1.99856532834532      3.91192707403229      0.69085223800735
  H           0.75726233130776      2.88985379723817     -0.04293977580203
  H           0.51857874505965      3.54990415897150      1.58260976221572
  H           3.66108837015179      3.77940118436408      3.19124117772582
  H           1.93982708673738      3.78197471530778      3.61720898359137
  H           3.09255146877794      2.90059790412731      4.62254420696298
  H           5.40279562204707      0.71282917032906      3.58134736866396
  H           4.17469207859604      0.87476994059142      4.84675330843155
  H           4.45811219719892     -0.69522285042602      4.09531778150714
  H           4.32608697940181     -1.43783321810971      0.72046877434871
  H           3.86905123360608     -1.98857610375525      2.33970612039974
  H           2.71123996662160     -2.09570877580695      1.00721177758273
  H           1.41872107699834      0.29445564027419      4.62304209852251
  H          -2.35556087363863      2.11484392165189      3.25952727152048
  H          -3.05306978964424     -0.19001365892846      4.48014706948241
  H          -3.91052195323327     -0.06738670333721      2.90474779483843
  H          -0.79544423227116      1.01204979856410      4.80607531644648
  H          -0.70250528716641     -1.38095153765607      4.59175829262293
  H          -2.29862289576144     -2.20455271642976      2.82203614848481

63
Q1-R
  C          -2.06447041746268      0.81338107830000      1.80805696655284
  C          -1.97511306642431      1.61291901471649      0.59425615055834
  C          -1.74899586190104      0.73827394334920     -0.51540737134305
  C          -1.92891377972080     -0.53060360365334      1.56848081165372
  C           2.16575324205782      0.32906062709182      0.69932826543666
  C           2.92123359026818     -0.31429472631429      1.78216512815630
  C           1.95682937903661      1.65965180136366      1.06166776513012
  C           3.29833228493422      0.66730638057315      2.73909123667952
  C           2.56530497405836      1.85966238694528      2.38305983969176
  Rh          1.09747348510854      0.38459749973235      2.85128249255117
  C          -2.07729203703189      2.96851181091897      0.41322511848380
  C          -1.57807473945305      1.30494393263281     -1.75327713419187
  C          -1.69251701084345      2.69598506552794     -1.94940731413903
  C          -1.94732938884902      3.52049865536686     -0.87200693731342
  F          -2.26926691892553      3.81203285827965      1.44273805042470
  F          -2.03690915035290      4.84195309025622     -1.04296643430021
  F          -1.53788807124875      3.21888437515254     -3.16957454552778
  F          -1.26400058941713      0.57544528760318     -2.83641884300250
  B          -1.68964432466284     -0.73767949313593      0.07440487775725
  C          -1.48610285580213     -2.07767873220833     -0.69059894680057
  C          -2.10346692650267     -2.36648153641278     -1.91071318723597
  C          -0.68429604461601     -3.09369283953087     -0.16499481826317
  C          -1.91335782003207     -3.56322185118600     -2.58699777567856
  C          -0.45331102636600     -4.29398071295661     -0.81806880938959
  C          -1.07685561605048     -4.52919612433770     -2.03863920206210
  F          -0.06167229258413     -2.91141599065021      1.01612141108665
  F          -2.96548557227180     -1.49183695570455     -2.44394113822139
  F          -2.53521861293825     -3.80732304685955     -3.74310309828644
  F          -0.88102931981361     -5.68276766460801     -2.67495376713635
  F           0.35308143889387     -5.22226929088856     -0.29315033363082
  C          -2.02968244806462     -1.21408378016736      2.91224692620473
  C          -2.13006609634409      1.04171593958461      3.26814633090290
  C          -2.95733783056966     -0.22042236162703      3.66712726743036
  C          -0.74016616886635      0.57005819929838      3.92227789684151
  C          -0.69842525098267     -0.94618394850689      3.67886801468102
  C           1.84251877649482     -0.33058550206926     -0.60005271717179
  C           3.38699669115944     -1.73356278049383      1.74350347551858
  C           1.35360426019120      2.74907909534048      0.24637885391496
  C           2.68650446861163      3.19230991377380      3.04822208413543
  C           4.25636142860025      0.50672683540709      3.87231279513946
  H           0.17879583167946     -1.31359617939019      3.04407797872678
  H           2.73490751759370     -0.36474902467623     -1.24147192049569
  H           1.51427542566000     -1.36427978360104     -0.46061024425858
  H           1.05818351131554      0.19965555903468     -1.14514710443938
  H           2.14046646724866      3.37332738929194     -0.20070385023140
  H           0.74290857043483      2.35152615119743     -0.56700671601629
  H           0.72635273081637      3.40723065377765      0.85409034307734
  H           3.49403608004898      3.77729115938939      2.58729029576152
  H           1.76228178855773      3.76856179800636      2.95203467113695
  H           2.91119016479515      3.08822037179599      4.11252140075758
  H           5.28036361857021      0.75694212811701      3.55943884000203
  H           3.99781622688771      1.15899098576970      4.71062575393814
  H           4.26661129144151     -0.52079082469689      4.24572936252399
  H           4.27563689209336     -1.83268921974141      1.10520127904252
  H           3.65002477593313     -2.09500043218585      2.74088468785371
  H           2.61655864963232     -2.39523409978560      1.33694384246002
  H           0.54886634233681      1.16003645081319      4.13876458959278
  H          -2.46747418034263      2.01265109140740      3.63142100042251
  H          -2.98451723918620     -0.38898405531618      4.75078249743908
  H          -3.97625546943833     -0.19764008565298      3.26833033292044
  H          -0.87178846631745      0.77933434350249      4.99129434578263
  H          -0.62342107659259     -1.52478616928241      4.60569671147776
  H          -2.32563423448531     -2.26524005767782      2.90707651728837

63
Q2
  C          -1.55798764454044     -0.81869271655506      2.32911181218987
  C          -2.12333675409748      0.06697928214358      1.31120938131644
  C          -1.80521827091177     -0.46304812392678      0.02724097444834
  C          -0.77077145427372     -1.80767323288395      1.80756175157680
  C           2.08758964944589      0.39291440938333      0.93908604736018
  C           3.18131508537979     -0.09792536940399      1.74951420712284
  C           1.68592587873463      1.63680002812613      1.47661594000221
  C           3.53203105213937      0.95380916103486      2.69286395275673
  C           2.58282572130421      2.00498512293781      2.54896050435588
  Rh          1.65588339306897      0.04891616162863      3.25680613308423
  C          -2.79247143646287      1.25754454915849      1.43514056510036
  C          -2.13698413703097      0.27151149959238     -1.07893720722216
  C          -2.82334912015385      1.49802839014832     -0.96465332906101
  C          -3.15232651836497      1.98264160666700      0.28518198077370
  F          -3.08936752992852      1.78520954451974      2.63539748417129
  F          -3.79250545120005      3.14704699192741      0.40638470686789
  F          -3.14652613854180      2.19367191063700     -2.05813976612734
  F          -1.80733265835016     -0.12172258941702     -2.31929465985214
  B          -1.00112162769538     -1.81475758289846      0.28773298342107
  C          -0.80035255922370     -3.00354581480541     -0.69814748349580
  C          -1.73313581844291     -3.32447714276510     -1.69070370248308
  C           0.30547114453348     -3.85610594108943     -0.61052941979093
  C          -1.57132732421130     -4.39406104162437     -2.55956781650805
  C           0.51048946346058     -4.92247014206986     -1.47120702704396
  C          -0.43915177113964     -5.19316010010869     -2.45095723297223
  F           1.24925824212225     -3.62962902192368      0.31774833027966
  F          -2.86419495499948     -2.61803462249606     -1.80361008939458
  F          -2.49074018379299     -4.67175771591870     -3.48640789973908
  F          -0.26527620227605     -6.21882391677062     -3.28046583339743
  F           1.59898546919387     -5.69029710422667     -1.37364342053730
  C          -0.26702202173280     -2.59554433939119      2.98853787384967
  C          -1.66139000358456     -0.99059012617220      3.81879359672605
  C          -1.54261665326355     -2.54405556232058      3.89042464917375
  C          -0.27093540993495     -0.62580361553318      4.42580153958461
  C           0.67242864953219     -1.67688057722803      3.83934847711933
  C           1.57370878003688     -0.26774432550605     -0.28590219785347
  C           3.99460634403820     -1.31172605425793      1.44317871893687
  C           0.57584709399597      2.50683177744833      0.98636286121746
  C           2.58687112603657      3.32038317641310      3.25777542388721
  C           4.75512338624017      0.97209513794938      3.55061134498104
  H           2.32767065633653     -0.24642032157129      4.62466197455214
  H           0.99049389347160     -1.17186007951306     -0.04390103032191
  H           0.93149813058092      0.39393895836457     -0.87045695497013
  H           2.39673878470450     -0.60335885094558     -0.92807410150928
  H           0.97817412491888      3.39750362880957      0.48623331784070
  H          -0.06895731326481      1.98080501974245      0.27905124336501
  H          -0.05081384061645      2.85784881087757      1.81314960966978
  H           3.14188081729652      4.07728322835913      2.68604290073610
  H           1.57108606444599      3.70027136664206      3.40241280670059
  H           3.05284208378265      3.24009000967139      4.24309924698604
  H           5.59707351924828      1.40160456067390      2.99150975891792
  H           4.60586868021016      1.57225678005892      4.45118740466094
  H           5.03688092251338     -0.03605000344454      3.86223227349015
  H           4.76771127984731     -1.08119471662735      0.69614828689918
  H           4.49467516581596     -1.69146055021074      2.33720057609968
  H           3.36766683026234     -2.11336774097833      1.04415982475458
  H          -0.00033714036911      0.46438417056754      4.15470959435251
  H          -2.51132185454199     -0.51534140858893      4.31199681411469
  H          -1.36844090824244     -2.90367958219211      4.91184979810919
  H          -2.40438764293962     -3.05916494507711      3.45084909127692
  H          -0.28836025034793     -0.60557518255428      5.51940693382829
  H           1.18975728988974     -2.27269767885445      4.59148030622859
  H           0.14897787188846     -3.58253644363176      2.78327116939329

63
Q2-R
  C          -1.48432137798490     -0.73491227631183      2.37177614760226
  C          -2.03498138480461      0.12694188445630      1.33722374188394
  C          -1.78375367504683     -0.47456528423986      0.06515670906303
  C          -0.79392456466570     -1.80780424446874      1.86176095407084
  C           2.07080479199228      0.50101981016854      0.80265837605346
  C           3.14107011006918     -0.04829150774139      1.62453352440322
  C           1.64336955837401      1.68385999495153      1.43629203994824
  C           3.51068440411318      0.94058647304274      2.62431473678513
  C           2.53099160267923      1.96163665762898      2.55924248007482
  Rh          1.56528034117508     -0.01652820834487      3.06614117585748
  C          -2.65271814151822      1.35099123088524      1.43096248328179
  C          -2.12502235846385      0.23712704345985     -1.05768451921426
  C          -2.76284268881544      1.48760298717265     -0.97073093156412
  C          -3.03031472334085      2.03854391381718      0.27019440481127
  F          -2.87096045012838      1.94110475687895      2.62344465846426
  F          -3.62187872509848      3.23440436925433      0.36100649561928
  F          -3.10267039216120      2.15302372329845     -2.08050740377807
  F          -1.84817743434751     -0.21463363558609     -2.29344257024554
  B          -0.99639229903903     -1.83018342945035      0.34218058216263
  C          -0.74539706289068     -3.02117232256287     -0.63107154219950
  C          -1.64862400893268     -3.39983633620747     -1.62923808603430
  C           0.39717110954016     -3.81898325442279     -0.52257446189517
  C          -1.42475570771698     -4.47147620261530     -2.48249748673965
  C           0.66309825076484     -4.88769718218744     -1.36262065342658
  C          -0.25907532991297     -5.21684958915413     -2.35047169424056
  F           1.31876573515904     -3.53435477184490      0.41802746889695
  F          -2.81255345720653     -2.74969572617378     -1.76192628949698
  F          -2.32043147835607     -4.80668827404869     -3.41585275043988
  F          -0.02648192462384     -6.24701535287084     -3.16397491470386
  F           1.78713845323039     -5.60263496889985     -1.23877646876153
  C          -0.35708361416035     -2.60270584126409      3.06249663928475
  C          -1.63487330184196     -0.88935591908333      3.86759515589972
  C          -1.62802689592821     -2.44469027436454      3.95632327302937
  C          -0.24885566770910     -0.59614170081909      4.49652665555768
  C           0.62311974777749     -1.72848843704685      3.93590554422955
  C           1.48851892261405     -0.14842789032345     -0.38140489736805
  C           3.94339068787328     -1.25511380908748      1.26294839542079
  C           0.54639531137781      2.59182011095163      0.99106158810253
  C           2.48320802598573      3.20119965239361      3.38988029327104
  C           4.72794048591346      0.91495042623584      3.48708461798926
  H           2.04744479260226     -1.33573171670328      3.81322460407383
  H           0.71702841180463     -0.90213230172150     -0.07916183363155
  H           0.97454116993398      0.55724442482430     -1.03843378120943
  H           2.23535832169271     -0.69965940796741     -0.96105468904185
  H           0.96066790709597      3.52703572466269      0.59120780819382
  H          -0.06357131964373      2.12579395963179      0.21471790445267
  H          -0.11990515422785      2.86232443002935      1.81674435623084
  H           3.03548648509676      4.01736024841304      2.90401999765083
  H           1.45530827515991      3.54596694329247      3.53517555818858
  H           2.92768303661029      3.03823130119453      4.37515657246038
  H           5.57623580389349      1.39425209942058      2.97853971235757
  H           4.56147563973371      1.44381440087540      4.42928744425518
  H           5.02302244677391     -0.10932486830958      3.72808402051108
  H           4.69716469142040     -0.99506544914272      0.50721879462450
  H           4.46772224423169     -1.66162198645564      2.13129756570573
  H           3.31010945821025     -2.04349797175865      0.84933315686201
  H           0.09099016409353      0.46685570779949      4.22047346203812
  H          -2.46541594114831     -0.35517164897385      4.33261893287201
  H          -1.50009787086526     -2.80812398303597      4.98442782196425
  H          -2.51319405440218     -2.90532403297026      3.50607339296566
  H          -0.26701774685020     -0.57029270018123      5.59215807036506
  H           1.00813425329710     -2.36581394657244      4.73998168633019
  H           0.00408711154212     -3.61720482182689      2.88976097012531

63
R
  C          -1.52119225533350      0.74193566129640      2.35239341459653
  C          -1.54480652669806      1.62044477018842      1.21930163589571
  C          -1.37108524612039      0.81765273061123      0.00502125002817
  C          -1.37234776742531     -0.61800295513299      1.93856767210776
  C           2.30099021542760      0.11211150802032      0.21573296783576
  C           2.45985703039749     -0.28532663011178      1.58465837180914
  C           2.08128247559424      1.53386751196582      0.20611221722845
  C           2.37427535413061      0.89741880791626      2.41573037933531
  C           2.13582263735243      2.01688656251354      1.56682323817983
  Rh          0.42992181994058      0.59473990157526      1.29283423089443
  C          -1.68305900936704      3.02609579093456      1.13938339524513
  C          -1.25244982567763      1.53423347843118     -1.21022085665262
  C          -1.42132909070008      2.88909027628172     -1.26378894767406
  C          -1.64419862620693      3.64346729057583     -0.07721596939077
  F          -1.84022155658421      3.74659173607513      2.26432130919319
  F          -1.77450890136695      4.97095406050131     -0.18854278787119
  F          -1.33342125330312      3.56033620093291     -2.42109836555997
  F          -0.94593664182579      0.88062928369163     -2.34497516598352
  B          -1.25666805570282     -0.68924935329546      0.41534658778588
  C          -1.17398121909734     -1.95656432646954     -0.50458761281510
  C          -1.93361674944485     -2.09231514719066     -1.66689889938695
  C          -0.39312151436915     -3.06143616523541     -0.17230990370566
  C          -1.88743680351327     -3.22104333462492     -2.47527711025192
  C          -0.31207760077810     -4.20458012412878     -0.95337588951097
  C          -1.06726664555880     -4.28343139544648     -2.11710329436019
  F           0.34500442611125     -3.03980348244473      0.95716239760648
  F          -2.78762805715106     -1.12159468631641     -2.02806402978426
  F          -2.63594995989192     -3.30572975879881     -3.58055955980892
  F          -1.01493455122679     -5.37911998358193     -2.87849045313340
  F           0.47360572113989     -5.23024853243323     -0.59864199142879
  C          -1.61395576508210     -1.42925608148585      3.19886052515871
  C          -1.92258920831029      0.75240420962921      3.80960373949435
  C          -2.75094781856779     -0.56688443699244      3.82123381315130
  C          -0.70052785240418      0.31596804155113      4.65068727504647
  C          -0.47141599451580     -1.16300080400877      4.21437496672177
  C           2.41705712664164     -0.76851568623865     -0.98419928494032
  C           2.89874535476146     -1.62806107406211      2.06377686332507
  C           1.94457080090852      2.39401248463660     -1.00276950677709
  C           2.00569390999269      3.44581991746312      1.97529978621881
  C           2.71628346828030      0.93632304495324      3.86758858407715
  H           0.50234130067459     -1.31395445421207      3.74397570478273
  H           3.45113261043677     -0.78869087891748     -1.35298202461022
  H           2.12395751780954     -1.79511155651466     -0.75127174636825
  H           1.77580770642069     -0.41940594312084     -1.79789697638954
  H           2.92531233353987      2.79898493856332     -1.28487494774284
  H           1.55510296849426      1.83615609062778     -1.85761872630191
  H           1.27973317478198      3.24394733622891     -0.82084959565311
  H           2.95980311536333      3.97643648309241      1.85877194424383
  H           1.26403099948910      3.96724072469389      1.36138616465340
  H           1.69375842362009      3.53834437252319      3.01857691158094
  H           3.80863039361192      0.95237892607530      3.98528074911747
  H           2.32115059358712      1.82863062706240      4.35881550873375
  H           2.34397080206142      0.05750674771797      4.40023647788525
  H           3.98126999182139     -1.61021315445102      2.24975592824985
  H           2.41213781413766     -1.91238960962128      2.99936778123324
  H           2.69539906666042     -2.40783266142066      1.32980661820936
  H           0.16023415234492      0.95595655951617      4.45044952973491
  H          -2.41997057286409      1.65880397499141      4.15977281076533
  H          -3.03342173890238     -0.88365711791110      4.83292148990399
  H          -3.64018574186016     -0.51690340753599      3.18504907768363
  H          -0.93962075638350      0.38250211170778      5.71775827256865
  H          -0.55080986614394     -1.84638145313523      5.06695221924495
  H          -1.83307913315644     -2.48667596770608      3.03674983657463

63
S
  C           2.11037680065148      0.34261641997566      0.46252800294025
  C           0.79135182551708     -0.22543388400002      0.41572334857916
  C           0.91207682285055     -1.68572344243850      0.40851397291362
  C           3.10759654821866     -0.68686031589310      0.39542190732718
  Rh          1.87889586089100     -0.86533475844932      2.25285215468578
  C           3.01817153315250     -0.80724643055073      4.12967622706971
  C           2.31625016964412     -2.06681866911723      4.06748914246251
  C           2.03831333313601      0.25789042945205      4.17663659877024
  C           0.91749439330327     -1.77430635529568      4.00931747573150
  C           0.74482300058931     -0.33798698695003      4.08635949997735
  C           2.31607305474372      1.71176218808217      4.37216099520921
  H           2.21056246065805      1.98208824826844      5.43108093238544
  H           3.33043231010693      1.97730852764961      4.06690665199513
  H           1.62228891623369      2.33402464858318      3.80010917642852
  C          -0.56655486060692      0.37136959804182      4.10388000571500
  H          -1.29612355751263     -0.12474155262709      3.45566824666914
  H          -0.98765266683355      0.38846351912833      5.11754547816884
  H          -0.46808544703344      1.40561078211374      3.76370386339249
  C          -0.18654492458876     -2.77487424676955      3.96522949677526
  H           0.14458078929371     -3.71771199184014      3.52352754780757
  H          -0.55160616123133     -2.98417342913161      4.97923666313823
  H          -1.03671347378722     -2.41029420685739      3.38020614693096
  C           2.91784589533163     -3.43009798210829      4.16020918888562
  H           3.99303257003522     -3.40596753468305      3.97677439491043
  H           2.75705973776674     -3.84727332665384      5.16299102955710
  H           2.47022555588260     -4.11928453662084      3.43763433777687
  B           2.43326110064865     -2.05911901517492      0.36362585463873
  C           3.09329035419932     -3.47827186347150      0.24850799136666
  C           4.27253153745573     -3.80494658603303      0.91529819017224
  C           2.58351006811756     -4.47835459339710     -0.58070780436285
  C           4.88111276321639     -5.04828638132845      0.83160474229663
  C           3.16572912800660     -5.73348919475194     -0.70234527010901
  C           4.31984351870783     -6.02227296374037      0.01499746486982
  F           4.87692702671575     -2.88323562646689      1.69443399554688
  F           5.99977845129565     -5.31727447834567      1.51782255300821
  F           4.89523663413330     -7.22252215053969     -0.09178296920716
  F           2.64462315011601     -6.65794953431597     -1.51648520243381
  F           1.50643122687823     -4.23164801630715     -1.34324688014198
  C           4.49280970907288     -0.65601301015180      4.29793489328342
  H           5.03675990276815     -1.38270566690436      3.69090845979001
  H           4.83506319085038      0.34227828404354      4.01583622720361
  H           4.77086816216654     -0.81630997636852      5.34822072236219
  C           4.40872545024647      0.05492101177453      0.20161594354890
  C           2.78861008620838      1.66953118238204      0.26585806788465
  C           4.14334674002660      1.38066102937791      0.95409653509219
  H           4.04422787044501      1.23978102772299      2.03276808757555
  H           4.89460543140018      2.14982498330854      0.74088968574385
  H           5.32447714199765     -0.48285011434649      0.45255241431943
  H           2.24394277701526      2.56183571769173      0.57950315979686
  C           4.33975945805584      0.56234504752707     -1.27368405403804
  C           3.23067051312172      1.65942754724386     -1.23123700039396
  H           4.10174935775784     -0.25015755115828     -1.96573897246091
  H           2.39188050461636      1.44006443090079     -1.89839219581087
  C          -0.29347177317025     -2.41437124223796      0.55587371133877
  C          -0.47785082940982      0.39308980985224      0.46244912226656
  C          -1.60576556245824     -0.37391917713985      0.52403517778873
  C          -1.51163760298848     -1.79176217972614      0.57878004395216
  F          -0.25617188417327     -3.75048756580465      0.68656391882127
  F          -2.65182698330129     -2.48983078965460      0.68396952286106
  F          -2.82227144291270      0.18126286629227      0.57846900436435
  F          -0.56746898402102      1.73561625390032      0.47698860564156
  H           5.30464637880131      0.98868914099859     -1.56826625931123
  H           3.63094132198103      2.64104864304033     -1.50553353346764




