68
comp13.xyz
 Rh       -6.782924645202      0.565637922255     -0.000018179523
 C        -4.957592048028     -0.733944100555     -0.431403442743
 C        -6.939068097179     -2.195131903832     -1.255260559534
 C        -7.699030986771     -1.305794343478      1.015514658062
 C        -5.354774146884     -1.104455700289      2.086072406116
 C        -5.967998790769     -1.040268971313     -1.330751501030
 C        -7.419757115832     -2.534499507931      0.170412684412
 C        -6.797780218408     -0.703200728908      1.868597868346
 C        -4.591828556663     -1.531663841986      0.808450067304
 H        -4.213105655819     -0.022049666861     -0.770166923144
 H        -6.488818947185     -3.084884072214     -1.719574630216
 H        -8.337680618365     -3.125709886305      0.097767098843
 H        -8.745805411766     -1.041452392099      1.131281156821
 H        -5.303343035800     -1.907880905507      2.834785760383
 H        -3.522440499765     -1.399517850993      0.994901166592
 H        -5.904743894285     -0.569650374833     -2.309403409157
 H        -7.806720117646     -1.938519464007     -1.872906894243
 H        -6.691146787612     -3.171747727074      0.675682284709
 H        -7.203073705537     -0.027363140460      2.620693674125
 H        -4.838476655588     -0.247972029831      2.530603749460
 H        -4.736319258361     -2.598235867409      0.618953415361
 P        -8.628289419903      1.887345790473      0.116150024182
 C        -8.572909901552      3.488810428631      0.988153137587
 C        -9.457568478303      4.539904046980      0.698925906812
 C        -7.581139477357      3.665709130032      1.962149766316
 C        -9.350014394493      5.749178417397      1.381184009106
 H       -10.230174892720      4.414888316951     -0.053378295474
 C        -7.478157788497      4.877339409098      2.645269355851
 H        -6.892039291513      2.855119840448      2.176682717333
 C        -8.360484121272      5.917972367880      2.354229973724
 H       -10.034713132873      6.560217998051      1.154880111825
 H        -6.708298751722      5.008821570758      3.398592061368
 H        -8.278020199309      6.862360662678      2.882554999424
 C       -10.308616310458      1.220269160735      0.343974792198
 C       -10.668565907703      0.089196448919     -0.409806787077
 C       -11.207263859417      1.739936820241      1.284102087602
 C       -11.920903466444     -0.494494054568     -0.242158138584
 H        -9.961151026582     -0.331128079060     -1.119864331306
 C       -12.457645832859      1.142382647100      1.456270471262
 H       -10.935452992361      2.604863696849      1.878572045827
 C       -12.817043160655      0.031586127661      0.693558542664
 H       -12.196368815502     -1.363046534233     -0.831887206496
 H       -13.149450306917      1.547827054721      2.187525459914
 H       -13.790149069010     -0.428911730837      0.830169074053
 C        -8.661178503708      2.413541295518     -1.664558051939
 C        -9.763528933471      2.741304151675     -2.436719951994
 N        -7.412475717958      2.424967872385     -2.219359387586
 C        -9.599394659967      3.070919089814     -3.785004865825
 H       -10.745645882072      2.709732389176     -1.979937919203
 C        -7.237139799435      2.734513092074     -3.524662239656
 C        -8.316559102367      3.065786407186     -4.329809429417
 H       -10.459514040669      3.309312534430     -4.401247803374
 H        -6.221476385090      2.673196151687     -3.890782827099
 H        -8.144139706940      3.291957971143     -5.375293068044
 C        -5.190276431110      2.802145861457     -1.447824885665
 C        -6.299191575175      2.038753815231     -1.332025757415
 C        -3.998525319137      2.688741441038     -0.605252324390
 C        -2.754625422605      3.120434015046     -1.097280545718
 C        -4.056325267179      2.169553994151      0.701802992465
 C        -1.599954013889      2.989320247454     -0.329702617096
 H        -2.694478095194      3.543953672789     -2.096211153914
 C        -2.903419060697      2.038787817919      1.468976820691
 H        -5.023057407109      1.877388461367      1.105531113566
 C        -1.668701408379      2.441639096625      0.953288907433
 H        -0.645876705791      3.315596254033     -0.731084220272
 H        -2.966638635650      1.637123741870      2.476075471657
 H        -0.769365378966      2.344486796961      1.552881649680
 H        -5.152438476557      3.602181605693     -2.189729135945
108
comp3_dimer.xyz
 P         7.848957461249     21.075261947395     13.575009873199
 P         5.229768585066     23.506118653764     11.717716585493
 N         6.909788777186     21.675536149339     10.542403043231
 N         8.203271981374     23.730099164984     12.961792158566
 C         7.803980433519     21.245975927622      9.629516487036
 H         8.230873629431     20.268425975295      9.803717300762
 C         8.170051038906     21.983907174824      8.511068906863
 H         8.898859083651     21.581567896758      7.816829726532
 C         7.563868360795     23.218914281893      8.304813640456
 H         7.794441319391     23.815556942882      7.428404615566
 C         6.647693791388     23.677137596183      9.249271580706
 H         6.160889215569     24.633758943881      9.118535296356
 C         6.349410519895     22.901445550486     10.372888603562
 C         8.854394898910     22.541499102789     13.059229340930
 C        10.211536399715     22.438191380407     12.742304750710
 H        10.716496628487     21.489815913493     12.865410698064
 C        10.908008605930     23.550094154855     12.273300628144
 H        11.962919560917     23.475821415684     12.030650081518
 C        10.221189250357     24.750782756696     12.126027284990
 H        10.706759584663     25.645427634535     11.753443302950
 C         8.882560591168     24.796589866027     12.494030773623
 H         8.328316010104     25.721521791042     12.423358685772
 C         7.665080755827     21.285995100523     15.381179405130
 C         6.463795329699     20.932529162547     16.007652746926
 H         5.590915215507     20.706768851668     15.408352386649
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 C         8.711064027063     21.519809874373     17.557424631561
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 C         8.787632397634     21.594531585243     16.168164293345
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 C         9.607712711484     19.345373965950     12.226701221519
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 C         5.064228858935     24.195076069205     16.708621732197
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 Rh        6.256056701382     24.014100882364     13.802944300264
 Rh        6.200463582686     20.316786040544     12.033685942769
 C         6.067654562777     18.612617157334     10.585450471343
 C         6.092710442895     17.268137773895     11.290733747030
 C         4.925971179130     19.390036682560     10.427906506413
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 C         6.490066777341     17.371105456663     12.775246008676
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 H         5.115760775522     16.790181876638     11.185295807515
 C         3.571251083610     19.031375014171     10.982046372245
 H         4.921898997616     20.129086072227      9.630392444137
 C         5.974796100794     18.611330657801     13.462562153593
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 H         7.579354893817     17.378948712454     12.859878910516
 C         3.597941082061     18.601236285680     12.462005974628
 H         3.122997414897     18.236877217680     10.369482912212
 H         2.926291827998     19.898084247108     10.872698084247
 C         4.733745047642     19.209587039238     13.271309297171
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 H         3.655166421032     17.513177413247     12.549483934784
 H         4.429115313310     19.950294971012     14.006326280285
54
comp3.xyz
 P        -0.626571744190     -2.529314674770      0.813709849959
 C         0.712772635360     -3.467344933690      1.599708761556
 C         0.970587882611     -3.274562288983      2.966412972574
 C         1.559405284311     -4.288628640692      0.841256657124
 C         2.054012422982     -3.913390962384      3.566882005493
 H         0.319459734657     -2.642339710554      3.562378561858
 C         2.640651502145     -4.924312545772      1.449557249173
 H         1.375921424856     -4.437095235405     -0.217979740237
 C         2.888909414168     -4.738584780147      2.810749058465
 H         2.244484115340     -3.767871109205      4.625226115357
 H         3.287658760717     -5.566202599103      0.860425807213
 H         3.730848560572     -5.235691306648      3.281330463871
 C        -2.093438766070     -2.673987486152      1.871340612425
 C        -2.316748403870     -3.796029115796      2.684816578642
 C        -3.046357034965     -1.645617893654      1.817633343072
 C        -3.487589550701     -3.883161014862      3.434952636667
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 C        -4.436374198023     -2.858794590185      3.376722239657
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 H        -5.345068704274     -2.930378804679      3.965715968122
 Rh       -0.227146660806     -0.699233158060     -0.587975803619
 C        -0.441772311459      0.987059076450     -2.080173447091
 C         2.110523534940      0.878205299914     -1.656429897419
 C         1.012517226063      0.612511163811      0.640102996863
 C        -1.070820210139      2.084632792242      0.140876606651
 C         0.799995068269      0.393982764562     -2.236513335714
 C         2.001400342309      1.400998871622     -0.206886173165
 C        -0.333272809670      0.948025302977      0.814125386871
 C        -0.699228171320      2.290196330332     -1.345553233373
 H        -1.247646847251      0.634589445290     -2.721214151435
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 H        -1.519654831364      2.816277938413     -1.841535413575
 H         0.898388427715     -0.363416144701     -3.012764692024
 H         2.808900346463      0.036006853834     -1.679978877468
 H         1.726904033872      2.458284385215     -0.198664087716
 H        -0.827651803208      0.559715731725      1.702625211301
 H        -2.141613445162      1.865557624325      0.210268995214
 H         0.174769055806      2.938542834206     -1.436138193932
 C        -1.027302102327     -3.374720664001     -0.773225872805
 C        -1.455801458151     -4.656281303538     -1.088520011281
 C        -1.115676166322     -2.691820903732     -3.002964090150
 C        -1.717734969318     -4.950777252121     -2.429824042598
 H        -1.582932179853     -5.396373650680     -0.306495847068
 C        -1.545594746994     -3.958455822380     -3.395675551359
 H        -0.972734663079     -1.887697789387     -3.716905321044
 H        -2.055004125298     -5.941227091190     -2.717433387828
 H        -1.744490809450     -4.157679309361     -4.442538819643
 N        -0.862653392727     -2.410362210385     -1.717793024376
49
comp4_monomer.xyz
 P        -0.860380123925     -2.450020352976      0.983780977803
 C         0.551531600193     -3.345952069911      1.690683432658
 C         0.731149848408     -3.360157737335      3.082788270602
 C         1.516989650553     -3.931443488031      0.858531560927
 C         1.855962182922     -3.972527551447      3.632737597191
 H        -0.011111679816     -2.910365295831      3.734740249927
 C         2.638321996154     -4.542854172718      1.416512617724
 H         1.394372727560     -3.915402887339     -0.219649648741
 C         2.808812829986     -4.565278868176      2.802004766415
 H         1.986306350346     -3.988307068623      4.709912615356
 H         3.377869518426     -5.002937596043      0.769140920645
 H         3.682446859103     -5.043019361421      3.233231315163
 C        -2.324041496675     -2.870983054631      1.969454887091
 C        -2.468997803323     -4.119281793355      2.595322219604
 C        -3.353333841415     -1.921630214372      2.052153533680
 C        -3.637859118632     -4.408987234904      3.295740647019
 H        -1.668992304702     -4.850890281170      2.547326806211
 C        -4.521667876289     -2.220156532192      2.751912590879
 H        -3.231916402531     -0.958112540643      1.565327782407
 C        -4.662645914514     -3.461865240563      3.373784861943
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 H        -5.316544968772     -1.484318744674      2.817066319982
 H        -5.569586838505     -3.691773301801      3.923676335080
 Rh       -0.693653701708     -0.414289500629     -0.187615280048
 C        -1.006338318767      1.224758401370      1.172186444429
 C         0.368963810281      1.020668664681      1.012687978817
 C        -1.412605980580      2.277866834006      0.117006048433
 H        -1.603825148597      0.965786022235      2.037642240192
 C         0.814675524940      1.949904980479     -0.138134692811
 H         1.045864542613      0.562634821710      1.723286307719
 C        -1.230733307465      1.496650320695     -1.203239690367
 H        -2.376081452133      2.762975512003      0.261068403831
 C        -0.133113319696      3.158740669421      0.093157630684
 C         0.130977981938      1.296518855705     -1.359391813434
 H         1.883521317156      2.134192640971     -0.225550568116
 H        -2.006711305810      1.341433931333     -1.943022621297
 H         0.050619590103      3.671203561700      1.042237429756
 H        -0.122109425916      3.875735844939     -0.733608558992
 H         0.646784404036      0.950615176644     -2.246815770230
 C        -1.135780109644     -3.135949237680     -0.704204549593
 C        -1.389120273532     -4.413034305752     -1.184831941755
 C        -1.267792853798     -2.202253647615     -2.840613633154
 C        -1.586253545269     -4.571274144001     -2.559527674277
 H        -1.431563079368     -5.254349747728     -0.502410144873
 C        -1.524103160327     -3.454979592186     -3.395029956586
 H        -1.212130300544     -1.304479258632     -3.446687843910
 H        -1.787680218306     -5.553630403033     -2.974164814349
 H        -1.674353296945     -3.549190545780     -4.464459825271
 N        -1.078114111902     -2.050940304918     -1.522424240213
98
comp4.xyz
 P         7.953605413170     20.994708848909     13.705144961316
 P         5.303809829657     23.630651818451     11.594291297101
 N         7.003228177068     21.668535404192     10.721866064703
 N         8.079804032340     23.671730369502     13.308649665330
 C         7.947364931587     21.121358055617      9.929356848519
 H         8.319119144948     20.150903010513     10.231100462810
 C         8.438515012936     21.748102518212      8.791137935851
 H         9.200386071449     21.259185708204      8.194844898594
 C         7.919743533462     22.991128696300      8.440291942016
 H         8.256552998879     23.503799899773      7.545322699746
 C         6.956665146918     23.570147370542      9.264548362716
 H         6.537370770838     24.537381794655      9.021752386002
 C         6.526300375837     22.899374789752     10.411953609969
 C         8.810015289548     22.540708072848     13.192699611777
 C        10.120104469131     22.559064955870     12.710244478225
 H        10.674725409420     21.632399340729     12.634358710346
 C        10.702722577441     23.775154333792     12.357743448246
 H        11.720266712336     23.809256474299     11.982446538257
 C         9.962797644395     24.944947487047     12.520356750792
 H        10.379459327474     25.917547796329     12.284453735483
 C         8.661511182400     24.848415593040     13.000327741418
 H         8.047991428920     25.730617482777     13.142319067124
 C         7.762912870267     21.248193291314     15.505746293549
 C         6.824124569842     20.474224861147     16.203308576092
 H         6.181520028796     19.784325771857     15.671195908406
 C         6.717149934765     20.575670610682     17.590793961605
 H         5.990654298613     19.968521561292     18.120916103825
 C         7.545201876131     21.452485673371     18.294974147035
 H         7.462682354285     21.530337933380     19.373906388124
 C         8.483232065439     22.226386221391     17.607125731400
 H         9.131261698348     22.906019719487     18.150984417987
 C         8.594476162372     22.125515945697     16.220646694461
 H         9.327753877995     22.732661414167     15.701163368763
 C         9.267989607737     19.717365598564     13.597074322793
 C         9.239307193136     18.782655300507     12.551171779325
 H         8.407288936689     18.793820502171     11.855548745434
 C        10.244556207815     17.824601658230     12.428377690928
 H        10.209784801879     17.102255634515     11.619010281215
 C        11.287638357772     17.788280794480     13.355192341883
 H        12.068676676547     17.040482875862     13.265385402755
 C        11.317848255547     18.706565671268     14.407554903131
 H        12.119998460987     18.670693331192     15.137370669618
 C        10.312937793802     19.664623721044     14.533343126429
 H        10.338641652633     20.359934485999     15.364833948987
 C         5.003627130028     25.313906999679     10.937723132567
 C         3.703611726943     25.781483865034     10.703747433777
 H         2.856842099889     25.109986317198     10.781623637936
 C         3.489042392946     27.122192001474     10.372802840714
 H         2.478423153871     27.473079255403     10.191635856424
 C         4.564030447105     28.004232781613     10.273504881137
 H         4.393505263201     29.043656574371     10.013665833434
 C         5.863905359670     27.545806228670     10.510292396601
 H         6.704095367539     28.228271101714     10.430953901817
 C         6.081425137179     26.213988146450     10.851898761523
 H         7.092456249812     25.870008607832     11.043191344505
 C         3.772989881140     22.717929213811     11.209745891702
 C         3.011933174517     22.142946060798     12.234378700298
 H         3.384075274576     22.166740352120     13.251502199919
 C         1.791492850576     21.532062903033     11.940537656122
 H         1.192877921574     21.108516989918     12.740836892679
 C         1.343037863656     21.462868475192     10.621291312862
 H         0.394335738964     20.987938667989     10.393778036239
 C         2.115315884880     22.007526353353      9.589264250810
 H         1.769181195845     21.950925669522      8.562463737007
 C         3.321709623715     22.640606690933      9.881133313684
 H         3.903998708740     23.085075163925      9.080128997220
 Rh        6.206641565671     20.393205615675     12.253710131813
 Rh        5.944802093301     23.910702536399     13.823382271001
 C         4.785946191411     19.243329904912     13.452149422887
 C         5.944327513897     18.485528067289     13.268364095097
 C         3.822709210573     18.838916760278     12.317331554741
 H         4.484524034700     19.772768018167     14.346627629708
 H         6.718401770899     18.275427563066     13.994472496917
 C         5.707839495694     17.629517593428     12.006155024353
 C         4.519615128070     19.441041124965     11.080412413482
 H         2.778931334891     19.102359969404     12.453538405237
 C         4.190851006790     17.340701625272     12.151340346865
 C         5.676258060581     18.700975837022     10.894804071274
 H         6.389734062034     16.794843970739     11.857204345647
 H         4.069484080105     20.137226071070     10.388290486754
 H         3.752771303605     16.890727504489     11.255403406283
 H         3.953542888737     16.737176890415     13.032570519880
 H         6.311327917592     18.698535263280     10.016942883206
 C         5.712132340588     23.906954468869     16.100860264634
 C         6.426587722907     25.026523008674     15.724290715584
 C         4.226827530806     24.293893423971     16.072107079108
 H         6.100818809611     22.983845794323     16.499707754468
 C         5.391495426776     26.139119236656     15.463648677826
 H         7.498119456798     25.164763364452     15.789429572144
 C         3.986673835035     24.464661216325     14.556466804403
 H         3.546384545120     23.630358491920     16.602335720887
 C         4.315191962064     25.776904215572     16.523941759023
 C         4.703845633496     25.620914176210     14.187313608505
 H         5.769805639724     27.158932233085     15.430150755400
 H         3.120690077792     24.078339426829     14.037941581663
 H         4.674853133346     25.896280288938     17.550811363961
 H         3.376422526555     26.321887367767     16.387338831155
 H         4.537062982916     26.227696761539     13.306874847029
68
compA.xyz
 Rh       -0.450923213928      1.034364786045      0.455889708707
 C        -1.451993819410      2.921151700023      1.352258299324
 C        -2.673503329508      2.607243978479     -0.913228876884
 C        -0.190828728744      2.230237857353     -1.429364113065
 C         0.751851118021      3.811366954399      0.408539665821
 C        -2.366060090331      2.296422063934      0.532166602485
 C        -1.447222832646      3.018422063519     -1.754990952494
 C         0.772493449494      2.601713546911     -0.495339261822
 C        -0.636961463536      4.147664375656      0.988417329065
 H        -1.486810948096      2.662944329304      2.408338277693
 H        -3.446462937806      3.386677982604     -0.971592420205
 H        -1.685804247380      2.866586217957     -2.811425822271
 H         0.104301604964      1.486137566675     -2.163477826312
 H         1.155768544551      4.681190914341     -0.128732370839
 H        -0.503487856597      4.756493906361      1.887121666821
 H        -3.085577976237      1.640493823148      1.010789512496
 H        -3.117657921940      1.705404995987     -1.346639032908
 H        -1.245087793749      4.085988909356     -1.639302660155
 H         1.762217478192      2.169735594509     -0.624395549054
 H         1.448432322131      3.615967081858      1.230719635780
 H        -1.203403635790      4.763918221317      0.287142244957
 P         1.207624788805     -0.524900487714     -0.081349558035
 C         2.693673152103     -0.287627437200      0.947281788843
 C         3.859783512372     -1.042762835440      0.734946850095
 C         2.667256959024      0.663859392614      1.976731243691
 C         4.975278187119     -0.847927417461      1.546153503115
 H         3.894509152522     -1.773787125063     -0.066716470589
 C         3.787028378991      0.856803988715      2.786906977782
 H         1.767607225241      1.253669267055      2.130902760751
 C         4.939772523038      0.101139361676      2.572141220914
 H         5.873648569883     -1.432889798809      1.377266490122
 H         3.760082346053      1.596582302666      3.580637531464
 H         5.812003884913      0.251424526906      3.200200392307
 C         1.805335586451     -0.462499928261     -1.811018247784
 C         1.030393112443     -1.017833552602     -2.842750723639
 C         2.966345832814      0.257286020330     -2.132596444977
 C         1.426691618582     -0.867350642993     -4.170233207768
 H         0.132288948481     -1.572508616866     -2.597867922662
 C         3.351546760830      0.409185767915     -3.465085244629
 H         3.579469814068      0.686661756330     -1.348158144908
 C         2.584540777060     -0.152249819954     -4.485431089988
 H         0.829355404323     -1.310428486929     -4.960911108271
 H         4.254204515647      0.963321359610     -3.701871568187
 H         2.887055958088     -0.035158140781     -5.521045146514
 C         0.695485299518     -2.270965579819      0.208607938067
 C         1.273596237376     -3.090699750358      1.180399391331
 N        -0.350077773160     -2.653407604935     -0.540893314721
 C         0.742311905155     -4.368229723227      1.368029626928
 H         2.112113631936     -2.744976560984      1.771863630805
 C        -0.845395637808     -3.880527906773     -0.356659400166
 C        -0.335763791090     -4.774834459233      0.586570975579
 H         1.166435268734     -5.031892628231      2.114920313334
 H        -1.694298631456     -4.152156197469     -0.979091631225
 H        -0.779303896675     -5.757356655782      0.703992127422
 C        -1.952429166645     -0.599784187788      1.503492011900
 C        -0.953977482819     -0.307453014225      2.168472827912
 H        -0.219080019656     -0.426065968398      2.938501704137
 C        -3.168051016722     -0.906372222396      0.825101219957
 C        -4.378020901230     -0.899013624386      1.547055070808
 C        -3.175238413190     -1.185959988734     -0.555941922398
 C        -5.574463301661     -1.178264410385      0.893744519670
 H        -4.365815720443     -0.676883461186      2.608789629135
 C        -4.380187503014     -1.453968962359     -1.196780608366
 H        -2.233309972319     -1.205033869945     -1.090062547009
 C        -5.578414119829     -1.451728428982     -0.476510409087
 H        -6.504783660285     -1.177535699430      1.451895014806
 H        -4.387102386605     -1.668152341815     -2.260723928303
 H        -6.514972623451     -1.662720970688     -0.982560020684
68
compB.xyz
 Rh       -0.531253195481      1.160564344584      0.672086542034
 C        -1.991475884189      2.764026066232      1.430056233385
 C        -2.202168902495      2.937733094021     -1.146680948613
 C         0.300791505339      2.701698037024     -0.691461401613
 C         0.283684703903      3.884948641825      1.631539078874
 C        -2.421869394769      2.296614994897      0.204522593841
 C        -0.793154695024      3.534428538160     -1.340202299383
 C         0.775839346821      2.879741121164      0.614664745447
 C        -1.248892698543      4.065566880523      1.655389366720
 H        -2.397692477408      2.278514600861      2.314354512532
 H        -2.968408570634      3.705149382003     -1.326564105373
 H        -0.589399700350      3.611358167341     -2.412042334891
 H         0.963490214131      2.180100477043     -1.376771818118
 H         0.777042283133      4.853201234464      1.464188045935
 H        -1.540225308117      4.474966571161      2.626620644176
 H        -3.168921000162      1.508754818008      0.209082209731
 H        -2.366510385421      2.162492828290     -1.902417242162
 H        -0.751784563091      4.554749163693     -0.950778359713
 H         1.779109956903      2.511673258649      0.813437883217
 H         0.616773306010      3.540796419916      2.616200897440
 H        -1.560808857701      4.799990180162      0.909574090906
 P         1.153234709820     -0.375229239006      0.188172623654
 C         2.672028475778      0.261632431176     -0.618556993773
 C         2.870750272243      0.194520289015     -2.003725617865
 C         3.633709758249      0.900173338820      0.183217401708
 C         4.010950485110      0.761431836751     -2.576383124844
 H         2.147612863041     -0.308257660440     -2.635600932212
 C         4.770402522861      1.462411710080     -0.392950640058
 H         3.503228958916      0.941751704323      1.261015727297
 C         4.959328109366      1.397144201820     -1.775542721071
 H         4.158766987130      0.698164310404     -3.649753700437
 H         5.509237591993      1.947979874126      0.236498042632
 H         5.845106248269      1.835000610135     -2.224116738093
 C         0.452102689179     -1.562760520171     -1.016101762179
 C         0.608153029800     -2.950707465570     -0.916642272430
 C        -0.274537114678     -1.027396508403     -2.094015626651
 C         0.067343375863     -3.787670006654     -1.895608167998
 H         1.146604647177     -3.383258012101     -0.081416703834
 C        -0.794590428740     -1.864626906406     -3.078835236280
 H        -0.433859811917      0.045010876984     -2.151127311982
 C        -0.621256366502     -3.247300539269     -2.982826921107
 H         0.191489396524     -4.862442882931     -1.809744161730
 H        -1.345513759908     -1.439921134036     -3.911746617794
 H        -1.028969139234     -3.901152524750     -3.747125507550
 C         1.875875125269     -1.383869962897      1.562088334029
 C         3.010522786906     -2.173359787444      1.334732254790
 N         1.289283998529     -1.289487001580      2.764904074291
 C         3.540339525699     -2.904889432868      2.396423157368
 H         3.469451766511     -2.202803938504      0.353085761917
 C         1.810889533315     -1.990355259063      3.779562088606
 C         2.930906851999     -2.811404650447      3.645937340454
 H         4.416009192547     -3.529118257065      2.250120749526
 H         1.311209844216     -1.886432343712      4.739074791040
 H         3.312829737451     -3.357010020831      4.501764490060
 C        -2.365803123006     -0.823182022000      1.155261167595
 C        -1.446633798235     -0.448606613684      1.888058459393
 H        -0.757936558713     -0.566642551960      2.711198502605
 C        -3.413614580964     -1.219724606613      0.289050371482
 C        -3.177883452332     -2.222559184889     -0.673223442206
 C        -4.694007045392     -0.634494223728      0.392630813610
 C        -4.202261109336     -2.615763322968     -1.525741310685
 H        -2.199315967006     -2.680383793835     -0.732940630667
 C        -5.709164788016     -1.034657153003     -0.468252136075
 H        -4.876650204325      0.117438484240      1.153124802626
 C        -5.463676992742     -2.021323072182     -1.428587614458
 H        -4.018006754193     -3.386746760623     -2.266490875516
 H        -6.693428026718     -0.585410890164     -0.388941786230
 H        -6.260401760440     -2.331829211669     -2.097058351412
68
compC.xyz
 Rh       -5.191099051480      1.395685585238     -0.091978419413
 C        -4.722804791371      3.615429739966     -0.432757573573
 C        -5.797407110585      3.585067923910      1.921885265690
 C        -7.291753124843      2.067486554484      0.487926095864
 C        -6.871818735426      3.278819420857     -1.768966947731
 C        -4.689286716569      3.348063876089      0.923070614043
 C        -7.218444767322      3.285393748161      1.394951683496
 C        -7.168852777241      2.083642889482     -0.891435696175
 C        -5.869494850191      4.285272168513     -1.164970657072
 H        -3.779657251773      3.548449282326     -0.968621198737
 H        -5.746549911908      4.619201120577      2.292475035244
 H        -7.876180136296      3.121018371380      2.253409075596
 H        -7.754064761098      1.185336610251      0.923668340077
 H        -7.808812758083      3.793404427063     -2.027734149866
 H        -5.458887418557      4.895387945104     -1.974791593875
 H        -3.717277167208      3.130753148915      1.357886488831
 H        -5.598230826817      2.944891991808      2.787301994410
 H        -7.621816179523      4.154614067839      0.870190258192
 H        -7.569512726792      1.225869367437     -1.425479849958
 H        -6.464869590462      2.899237012183     -2.712559345102
 H        -6.381066620455      4.977815135583     -0.493372000402
 P        -5.662145551229     -0.842649983009      0.002539356141
 C        -7.388426721006     -1.391144463895     -0.228591688530
 C        -8.176016287162     -1.772183300275      0.866605276611
 C        -7.980163802355     -1.289736632641     -1.499643107704
 C        -9.529135557513     -2.064302944164      0.687696092311
 H        -7.735033147495     -1.845179530909      1.854511715829
 C        -9.328131137785     -1.595422430306     -1.675019975435
 H        -7.387035932870     -0.973293052061     -2.353629501618
 C       -10.105103535741     -1.981882370759     -0.580080670681
 H       -10.130968815329     -2.359368437539      1.541156639981
 H        -9.773433452903     -1.523894232664     -2.662118965851
 H       -11.156511163123     -2.213247505705     -0.715840054196
 C        -5.073755366839     -1.686040440627      1.517530487597
 C        -5.259713852007     -3.066349377106      1.700260203534
 C        -4.388727862573     -0.942113484922      2.487312630036
 C        -4.768640643321     -3.691361327450      2.843273923640
 H        -5.794555661085     -3.650127683255      0.957480295924
 C        -3.896628290750     -1.574861145215      3.630019811556
 H        -4.231559307451      0.118522786488      2.329227938021
 C        -4.084745199482     -2.945608395572      3.808148573371
 H        -4.917167878972     -4.757402585181      2.982449762840
 H        -3.366132468312     -0.995251363744      4.378508914909
 H        -3.700736475501     -3.435272540393      4.697413714202
 C        -4.766796449664     -1.903950516952     -1.250948566702
 C        -5.257297309476     -3.040585563167     -1.890914836834
 N        -3.483216342040     -1.552804381355     -1.485799083031
 C        -4.418517393501     -3.776124867460     -2.730266540443
 H        -6.284580217867     -3.339737707789     -1.727263310521
 C        -2.643200514939     -2.242795020934     -2.274270623719
 C        -3.092123384696     -3.381147926174     -2.923694558307
 H        -4.797903654832     -4.662940318218     -3.227786718993
 H        -1.635458719459     -1.851836196382     -2.350353411983
 H        -2.420444269074     -3.940782063048     -3.562930598079
 C        -2.075902332917      0.565490081160      0.010289651188
 C        -3.255279320007      0.919883028928     -0.032085367832
 H        -3.131703988565     -0.672138092229     -1.003903355187
 C        -0.764083908028     -0.001919159785      0.044821500277
 C        -0.551683554141     -1.212340635353      0.738413111509
 C         0.314018425389      0.589782589394     -0.641094682732
 C         0.705326774375     -1.810168056595      0.740590696376
 H        -1.378743604907     -1.659553468196      1.281884258021
 C         1.567860211466     -0.015993677470     -0.632845669399
 H         0.154305408660      1.522402814050     -1.171967122055
 C         1.767538471638     -1.215943577293      0.054281745238
 H         0.859948410122     -2.737642805696      1.283433892821
 H         2.393233273806      0.450358324527     -1.161551988879
 H         2.747476893460     -1.682364390226      0.059817787236
68
compD.xyz
 Rh       -0.590679316608      0.929507649597      0.249101413466
 C        -1.427318425468      2.903579012164      1.144865792700
 C        -2.490924309074      2.827412441998     -1.224448415514
 C        -0.014266640953      2.362892516315     -1.657763649089
 C         0.959118453546      3.571615244567      0.404735988131
 C        -2.332463830804      2.420020709409      0.219302118505
 C        -1.192688491436      3.272088706483     -1.930295949178
 C         0.932163883517      2.524680514346     -0.685095819837
 C        -0.422109420275      4.025528906953      0.930670239018
 H        -1.607790616509      2.628035535621      2.180173940985
 H        -3.240268375635      3.629006991251     -1.292394912070
 H        -1.375605506405      3.277767065926     -3.008896057863
 H         0.173836402440      1.587181762632     -2.397334956388
 H         1.523771851578      4.447654282585      0.055183191501
 H        -0.266251258656      4.526758572044      1.890131300997
 H        -3.148920403343      1.815271122419      0.607544211921
 H        -2.916933911441      1.973013449870     -1.761318400430
 H        -0.940487240356      4.298220512059     -1.659724499116
 H         1.838169870318      1.929472253160     -0.770086851385
 H         1.537090386327      3.157698176221      1.237534768720
 H        -0.853997698416      4.777959475758      0.268098061236
 P         0.844248021848     -0.840415184871     -0.264068482606
 C         2.376077221197     -0.808490016417      0.713920748782
 C         3.481667452280     -1.607468846621      0.375759810603
 C         2.434340517741      0.008468506930      1.852294597317
 C         4.626599150561     -1.584136343263      1.169378765739
 H         3.448276436761     -2.237993586745     -0.507077510443
 C         3.583132440526      0.027738365430      2.643228299437
 H         1.574677857302      0.619567288681      2.111138773890
 C         4.678233875908     -0.766804367597      2.302090295717
 H         5.479010355202     -2.201091377173      0.903906598017
 H         3.622966490803      0.661162746017      3.523588606299
 H         5.572740453365     -0.750316052596      2.916420864218
 C         1.339857905691     -0.815827544876     -2.022407019540
 C         0.438236155476     -1.273074071632     -2.997254310302
 C         2.541773521860     -0.209324711849     -2.418578731114
 C         0.750304289398     -1.139407438348     -4.348854345013
 H        -0.498781020417     -1.726066088532     -2.692672162948
 C         2.842587864292     -0.074995160203     -3.774398964693
 H         3.248218311799      0.145190583810     -1.676044504254
 C         1.949787388737     -0.539476816452     -4.740490424968
 H         0.054385611316     -1.503731775712     -5.097859475940
 H         3.777121997127      0.389227290253     -4.072815412803
 H         2.187068417177     -0.435296455574     -5.794304702807
 C         0.087746294771     -2.494362936491      0.027623086748
 C         0.686871099883     -3.487113441663      0.805084417361
 N        -1.129912105610     -2.624453196201     -0.523587525574
 C        -0.020045943675     -4.672116190941      1.017625143591
 H         1.666390375832     -3.335601983953      1.240721617466
 C        -1.788444614950     -3.771463712614     -0.327293350240
 C        -1.279809654767     -4.820820204892      0.442478948812
 H         0.408640107566     -5.463056376749      1.624740033340
 H        -2.765821123491     -3.848997061807     -0.796923587752
 H        -1.860830600192     -5.725502642164      0.584351445640
 C        -1.990277586530     -0.910947578845      2.366573450829
 C        -1.403251430505     -0.166260334213      1.458323625170
 C        -2.326537459375     -0.450150695791      3.726064148482
 C        -1.630251562678      0.614942508718      4.324420242392
 C        -3.365061821585     -1.072353591285      4.433654751816
 C        -1.986472898052      1.061660875235      5.593163557468
 H        -0.793021501802      1.066055482156      3.799918917962
 C        -3.711559541511     -0.626262914005      5.707656384692
 H        -3.903652736657     -1.899585753054      3.981091672977
 C        -3.029778615434      0.444316494469      6.288285107685
 H        -1.440643452768      1.882022361949      6.048751362095
 H        -4.515254993755     -1.116615587781      6.247567568872
 H        -3.300968255274      0.788273680347      7.280979609079
 H        -2.274563837741     -1.917808474461      2.057227042188
14
phenylacetylene.xyz
 C        -3.099718265023      0.093184844129      0.000045045900
 C        -1.889838610494      0.093779523536      0.000037735266
 H        -4.164680745680      0.094756313486     -0.000059634017
 C        -0.461759330501      0.093678532625      0.000065741127
 C         0.250901779402     -1.118755978599      0.043341896917
 C         0.251031886228      1.306024459112     -0.043190174593
 C         1.642911406712     -1.114116644305      0.043189640956
 H        -0.298876134298     -2.053286958997      0.076859389438
 C         1.643050157840      1.301233500946     -0.042990871791
 H        -0.298638778363      2.240621782968     -0.076728351604
 C         2.342926421692      0.093523975324      0.000110762498
 H         2.183404500790     -2.055192412401      0.076938598879
 H         2.183632210713      2.242258783978     -0.076720942960
 H         3.428633990983      0.093456158198      0.000129403985
68
TS_b_c.xyz
 Rh       -0.139710185797      1.380885148715     -0.172471962124
 C         0.673868680414      3.441515591014     -0.802232595712
 C         0.673235828295      3.560027484012      1.780544151053
 C        -1.553273678701      2.456367961496      1.146528970707
 C        -1.843084743024      3.687395165005     -1.129659919450
 C         1.189967392778      3.110767419327      0.434057460613
 C        -0.866368806239      3.588793981498      1.896453185036
 C        -2.008711399796      2.529357354809     -0.172169206306
 C        -0.477587586214      4.399665969261     -1.037924372635
 H         1.268621028723      3.173453428725     -1.671544838689
 H         1.088584716065      4.547295688941      2.028775844438
 H        -1.134986453676      3.522735018605      2.954684548466
 H        -2.015366995779      1.696114918481      1.772459371299
 H        -2.656834153175      4.412833648107     -0.983319336488
 H        -0.299528499590      4.939362792851     -1.972656376439
 H         2.167626986505      2.637298314993      0.449803345683
 H         1.072211327912      2.868411278012      2.529562875100
 H        -1.259500335135      4.547086865725      1.548129244615
 H        -2.801093842983      1.839644293070     -0.450035235612
 H        -1.968766384741      3.292711730212     -2.143779698946
 H        -0.492278465988      5.155560884672     -0.249658255807
 P        -1.152335739215     -0.673334595798      0.016616504104
 C        -2.930852353495     -0.805590851109      0.398062944056
 C        -3.359269401715     -1.124896253633      1.694136749499
 C        -3.882252184849     -0.458744636846     -0.576561723965
 C        -4.719714660004     -1.109998681275      2.004950147095
 H        -2.634489974574     -1.392506468848      2.455250197618
 C        -5.239602618121     -0.454704490526     -0.263155866501
 H        -3.563566401087     -0.199432746412     -1.582309974026
 C        -5.660053474560     -0.778855661823      1.029249934770
 H        -5.042935511545     -1.361597719783      3.009905351612
 H        -5.967962377785     -0.195009050174     -1.024632050970
 H        -6.717323761121     -0.771578054475      1.273429462624
 C        -0.320419227646     -1.787868230531      1.201678338983
 C        -0.672767567073     -3.141622515970      1.312679550376
 C         0.698526730897     -1.266771768863      2.010226738951
 C        -0.007968193892     -3.963458479074      2.219572253922
 H        -1.467193036125     -3.552675609187      0.697983986855
 C         1.359135175168     -2.092982437513      2.920551761473
 H         0.972653535143     -0.221994328112      1.909869139419
 C         1.009102356576     -3.439974993053      3.023018577714
 H        -0.282416769046     -5.010197942340      2.301885388497
 H         2.145259982722     -1.683465572705      3.546952114499
 H         1.524314748697     -4.082789656062      3.729714659939
 C        -0.999994154820     -1.613422635333     -1.583665507264
 C        -1.877047843548     -2.603875478338     -2.026407487400
 N         0.078962798609     -1.294175286858     -2.318545861017
 C        -1.607822346528     -3.257452198223     -3.230442196656
 H        -2.755681452148     -2.848681947021     -1.442164272897
 C         0.360163410682     -1.916465770335     -3.467396578937
 C        -0.472425000026     -2.914365090667     -3.964650225433
 H        -2.279246919925     -4.030349115852     -3.590457671315
 H         1.260465889300     -1.594314453950     -3.981172744810
 H        -0.236150897957     -3.403448170833     -4.902444810943
 C         2.735646592440      0.140108983280     -0.657345573470
 C         1.542907591035      0.383476258846     -0.890596141601
 H         0.861811498950     -0.384522563038     -1.747981344148
 C         4.078517507923     -0.187908512547     -0.349445202489
 C         4.354938957034     -1.269284874960      0.515829204567
 C         5.147026572453      0.559361257818     -0.888236652919
 C         5.670330305449     -1.588586607056      0.831200589860
 H         3.528391222116     -1.837373915251      0.929694492241
 C         6.459000868167      0.230275919499     -0.566676193889
 H         4.929505279112      1.388712095438     -1.552917309928
 C         6.721866854310     -0.841577152317      0.291278049688
 H         5.881051623797     -2.419336647078      1.497004082617
 H         7.278768249378      0.806892999233     -0.982477647820
 H         7.747661781074     -1.094796101427      0.539831628868
68
TS_c_d.xyz
 Rh       -0.383149300731      1.439248367561     -0.223369191143
 C        -0.011684247398      3.670675719946     -0.599064823761
 C        -1.008501522460      3.628343594235      1.792166144160
 C        -2.515588100565      2.068432954254      0.417669803783
 C        -2.195184260439      3.269266743810     -1.858601263899
 C         0.073503770087      3.413911490860      0.759828572359
 C        -2.438523948447      3.290950221546      1.316012401190
 C        -2.436063942943      2.078256717252     -0.960178196623
 C        -1.200014037380      4.304399051018     -1.296606740854
 H         0.917610844954      3.653911161679     -1.162338908174
 H        -0.970229275426      4.666255404475      2.153267827076
 H        -3.061650079333      3.114575348165      2.197388298424
 H        -2.920122012864      1.169442372310      0.875143913653
 H        -3.153199478832      3.756536204127     -2.090846892637
 H        -0.832046894295      4.917898337494     -2.123881892796
 H         1.067284899563      3.261980726610      1.174823482544
 H        -0.764870815570      3.001998840158      2.656445716581
 H        -2.880596990918      4.147198291897      0.801776800684
 H        -2.802572221745      1.193974743951     -1.473491140504
 H        -1.810496878908      2.888976692949     -2.810684369132
 H        -1.704580994223      4.990126265086     -0.612677412120
 P        -0.852336487092     -0.849411794227     -0.028802662699
 C        -2.596661277186     -1.325695006037     -0.295227728210
 C        -3.431330036918     -1.668117052556      0.776691609022
 C        -3.136354650956     -1.250934420567     -1.591500727793
 C        -4.782227204798     -1.941421386334      0.552553639222
 H        -3.028536260946     -1.727441698658      1.781519108260
 C        -4.481716853093     -1.537272692828     -1.811349443498
 H        -2.501260894911     -0.978244956562     -2.430328536448
 C        -5.307830745881     -1.880538450280     -0.737655550421
 H        -5.421022235752     -2.206478318203      1.388898130110
 H        -4.886399486265     -1.487260678546     -2.817111767492
 H        -6.357179767542     -2.097725966666     -0.908483288615
 C        -0.434735823767     -1.457071871615      1.642133674196
 C        -0.475043813508     -2.826943427210      1.946311802030
 C        -0.085699182283     -0.534832139931      2.636942437898
 C        -0.173139375026     -3.263825063870      3.233633528098
 H        -0.743954715431     -3.549031511025      1.181748016225
 C         0.214902852920     -0.977219845725      3.925408088544
 H        -0.043764479749      0.520450260919      2.386870140076
 C         0.171627564402     -2.339257258677      4.223767690693
 H        -0.204661460485     -4.323605631613      3.465391862522
 H         0.485806450192     -0.259508128008      4.693098154745
 H         0.408459257070     -2.683088443820      5.225591867840
 C         0.071060655165     -2.062005518402     -1.095420577887
 C        -0.520521977583     -3.170521352066     -1.705208856453
 N         1.395394832188     -1.838840652774     -1.207531761623
 C         0.278489475904     -4.044911455582     -2.444912647267
 H        -1.583510891604     -3.345703430968     -1.602027244341
 C         2.162517509918     -2.670662646717     -1.920371162413
 C         1.643176835974     -3.793648877944     -2.560591417469
 H        -0.164913158682     -4.912235030622     -2.923494166360
 H         3.217484058616     -2.418253469439     -1.972619414058
 H         2.294232567700     -4.446954320470     -3.129927915478
 C         2.643567770882      0.486271162839     -0.274742367373
 C         1.492707897446      0.997913306417     -0.231231252172
 H         1.999279660190     -0.544481221998     -0.641318205577
 C         4.083617043930      0.397508926234     -0.220271815728
 C         4.703290333925     -0.834739104495      0.051174855586
 C         4.876877776119      1.537337592701     -0.439275296581
 C         6.091835764968     -0.923866782471      0.100284282215
 H         4.091252302065     -1.709787205912      0.246775808419
 C         6.264064548337      1.439135328081     -0.387460309760
 H         4.398021586373      2.486677454952     -0.654702894300
 C         6.874702456285      0.210969523231     -0.120922521272
 H         6.563778936007     -1.876919321268      0.316576319107
 H         6.871336849455      2.322288567760     -0.557773074450
 H         7.956840438419      0.140020379413     -0.083274625488
