20
PhNMe2_gas_phase
 N             0.1027996425            6.6785543337            -0.0710805105
 C            -1.1581945921            5.9674762998            -0.1944582679
 H            -1.1594795395            5.0527374987             0.4248481516
 H            -2.0351867232            6.5795514423             0.1040666142
 H            -1.2956329306            5.6567450921            -1.2399171366
 C             0.6781837157            7.2709308968            -1.2664094037
 H             0.2739060355            6.7598947602            -2.1518418203
 H             0.4631549277            8.3559730066            -1.3632753117
 H             1.7750225462            7.1418692497            -1.2834753007
 C             1.3293286613            8.0832421058             3.7428978297
 C             2.0030406193            8.4827712616             2.5808227349
 C             1.5989196363            8.0358363033             1.3192064297
 C             0.4943364608            7.1540007282             1.1788458378
 C            -0.1905159051            6.7674833885             2.3616860688
 C             0.2298063527            7.2240215699             3.6145965642
 H             1.6500250796            8.4389157598             4.7258640441
 H             2.8612615485            9.1592869885             2.6507062301
 H             2.1457133076            8.3793111907             0.4388055254
 H            -1.0563581562            6.1047310727             2.3059405212
 H            -0.3207521774            6.9025060816             4.5048827695 
41
complex 7_gas_phase
 C              0.0305407734            -0.2942503257            -3.7071466953
 C             -0.9192525585             0.4725038992            -3.0191011281
 H             -0.0462202223            -0.4152927527            -4.7915471911
 C              1.1124974262            -0.8458778958            -3.0186014780
 C             -0.8191740201             0.5934994728            -1.6263730628
 H             -1.7166948346             0.9984228318            -3.5482843231
 C              4.6571979785            -1.5927460511            -0.3841833632
 C              1.1965162465            -0.6867093337            -1.6238468432
 H              1.9096394308            -1.3660734403            -3.5534962341
 C              3.5562777699            -1.4982150497            -1.2372406035
 N              0.1629046065            -0.0700288479            -0.9745659884
 C              4.5405792204            -1.1593100884             0.9459917077
 C              2.3346411847            -0.9821767162            -0.7577761930
 C              3.3239450719            -0.6622080511             1.4425301947
 C              2.2046244173            -0.5794278338             0.6061561578
 H              5.6065837452            -1.9872766564            -0.7567777452
 H              3.6525293275            -1.8052028283            -2.2835019394
 H              5.4070038585            -1.2111233385             1.6131405358
 H              3.2503421956            -0.3443162212             2.4846874903
 Pt             0.3037733968            -0.0516120747             1.0783577339
 I              0.6249511744             0.0634479643             3.7558727536
 S             -0.4038178385             2.9216949272            -0.1765079023
 O              0.3977031857             3.2522750482            -1.3812459643
 C             -1.6328187295             1.5706393240            -0.8352090450
 C             -2.4763244276             1.0540463050             0.2866516682
 C             -3.8486902393             1.3516272882             0.3440776575
 C             -4.6162171224             0.8776777604             1.4095484874
 C             -3.9923285417             0.1162625144             2.4049576323
 C             -2.6225274183            -0.1291238797             2.2996441228
 N             -1.8815196811             0.3321352258             1.2694346104
 O              0.4116604976             2.1989034891             0.9203262977
 O             -1.3067821744             3.9536078946             0.3858236301
 H             -2.2628893669             2.1489102827            -1.5261879106
 H             -4.2968439517             1.9537590771            -0.4500097092
 H             -5.6860492275             1.0998117645             1.4619135764
 H             -4.5473491149            -0.2775693957             3.2595222677
 H             -2.0733765909            -0.6825283424             3.0667974805
 C              0.0012629497            -2.1026167221             1.2214864063
 H              0.7788140272            -2.5574638548             1.8480759228
 H             -0.9901135149            -2.2634161833             1.6695468862
 H              0.0318658779            -2.5244384782             0.2052224657 
61
TS for path a_gas_phase
 C             -1.0781562476             0.6775474744            -3.8627067423
 C             -1.7026219716             1.4665132278            -2.8961516282
 H             -1.3622313515             0.7664786359            -4.9153428005
 C             -0.0502527603            -0.1893855681            -3.4817660953
 C             -1.3471359991             1.3309167547            -1.5407670844
 H             -2.4552676193             2.2081793306            -3.1708057876
 C              3.5307249352            -2.2538019651            -1.8235538270
 C              0.3037764919            -0.2861627351            -2.1288686006
 H              0.5050874471            -0.7604524880            -4.2288823015
 C              2.3611601062            -1.7298097943            -2.3826211042
 N             -0.4127386407             0.4110773674            -1.1849291858
 C              3.8070021826            -2.0182148280            -0.4650792245
 C              1.4641651507            -0.9886161060            -1.5828254568
 C              2.9094912829            -1.2998846672             0.3419572831
 C              1.7068894368            -0.7849912615            -0.1838920153
 H              4.2362668927            -2.8120900560            -2.4470699657
 H              2.1560565467            -1.8818562381            -3.4472757691
 H              4.7355788061            -2.3986866832            -0.0256769450
 H              3.1470287797            -1.1362698888             1.3962098890
 Pt             0.1602950898             0.0984058932             0.7545713785
 I              1.0992903398            -0.2697682496             3.2753395478
 S             -0.4482649148             3.5804963357            -0.0961232364
 O             -0.0550817884             4.0457734272            -1.4561197137
 C             -1.8821356620             2.2754989980            -0.5284861825
 C             -2.4569086426             1.7623344181             0.7402923675
 C             -3.6975051856             2.2660717348             1.1827859649
 C             -4.2500939872             1.8233275868             2.3813783623
 C             -3.5412664801             0.8786820395             3.1360613615
 C             -2.3087503506             0.4370634703             2.6610901946
 N             -1.7658057737             0.8645962046             1.4951429141
 O              0.5743669611             2.7321622272             0.6168235793
 O             -1.1942831288             4.5402190837             0.7650151188
 H             -2.6210321612             2.9271014461            -1.0139983052
 H             -4.2099539961             3.0098755170             0.5683483326
 H             -5.2153104381             2.2084493794             2.7236479988
 H             -3.9216077856             0.4973422222             4.0870882405
 H             -1.6896453270            -0.2588552901             3.2342277131
 C             -0.5833135239            -2.4135066820             0.8730664106
 H             -1.3642538997            -2.0358132629             1.5326112257
 H             -0.7368282373            -2.3416697300            -0.2035401473
 H              0.4271961568            -2.5039163354             1.2597401659
 N             -1.0512304492            -4.2574610735             1.0943170289
 C              1.6713708350            -6.9681147755            -0.8124934444
 C              1.8518194176            -5.5880162719            -0.9483814555
 C              0.9692434361            -4.6846419974            -0.3368572413
 C             -0.1024590729            -5.1751707919             0.4223103368
 C             -0.2907252627            -6.5632298842             0.5569768702
 C              0.5945767821            -7.4543976937            -0.0585900948
 H              2.3665665818            -7.6652321569            -1.2898248971
 H              2.6870988240            -5.1869460970            -1.5291688469
 H              1.1461120372            -3.6154818531            -0.4615107222
 H             -1.1248271530            -6.9589494221             1.1450301974
 H              0.4420475537            -8.5319121460             0.0556502004
 C             -1.0276059537            -4.4573498973             2.5687378079
 H             -1.3280025251            -5.4835412615             2.8378153079
 H             -0.0109654054            -4.2632892602             2.9390605550
 H             -1.7208424398            -3.7432122103             3.0382648112
 C             -2.4241303782            -4.4046929798             0.5493273936
 H             -2.8321047429            -5.4092563906             0.7530361742
 H             -3.0764338055            -3.6506419234             1.0162003374
 H             -2.3964392428            -4.2417563269            -0.5374832053 
61
LPt(II)I,PhNMe3-ion pair_gas_phase
 C1              -0.9094254608             0.2787985272            -3.6191140787
 C2              -1.6112745976             1.1403271895            -2.7747743571
 H3              -1.2063312869             0.1664640132            -4.6657312395
 C4               0.1932380787            -0.4115168659            -3.1170555779
 C5              -1.2349956699             1.2649675658            -1.4260182803
 H6              -2.4369274523             1.7500056673            -3.1461942899
 C7               3.8403960970            -2.0742620947            -1.2195304359
 C8               0.5648911632            -0.2506055690            -1.7734402957
 H9               0.7853453260            -1.0626644611            -3.7623089492
 C10              2.6715755828            -1.6355339525            -1.8450878826
 N11             -0.1889418112             0.5463972641            -0.9367410971
 C12              4.0989602726            -1.6789486424             0.1034741514
 C13              1.7598351921            -0.8120823865            -1.1506125029
 C14              3.1901291460            -0.8715609855             0.8047478671
 C15              1.9911490585            -0.4265553425             0.2085538815
 H16              4.5454990335            -2.7146954867            -1.7578402840
 H17              2.4713279985            -1.9346139881            -2.8792956080
 H18              5.0163299648            -2.0117771997             0.6016988292
 H19              3.4093778438            -0.5971814729             1.8393354685
 Pt20             0.4413410330             0.5656304679             1.0040442232
 I21              1.4780213127             0.6629698382             3.5119000078
 S22             -1.0703638192             4.0019443159            -0.7965349857
 O23             -1.3928024789             4.3573825339            -2.2061397757
 C24             -1.9550429856             2.2818646568            -0.5975074110
 C25             -2.3348265589             1.9884922965             0.8171223474
 C26             -3.6019489279             2.4270337456             1.2547645910
 C27             -4.0415262000             2.1458249848             2.5459878501
 C28             -3.1979839279             1.4087308252             3.3870023547
 C29             -1.9466269590             1.0265098078             2.9108549579
 N30             -1.4971858598             1.3266713620             1.6623022204
 O31              0.3915530875             3.7187603997            -0.5344222689
 O32             -1.7142583074             4.8436787876             0.2670723949
 H33             -2.8867388010             2.5251290191            -1.1278622406
 H34             -4.2267246384             2.9937119351             0.5605735278
 H35             -5.0268659866             2.4804920609             2.8839768010
 H36             -3.4941325696             1.1287363033             4.4012197305
 H37             -1.2449126843             0.4694128983             3.5355084541
 C38              0.3500713941             4.3200249176             2.6704690893
 H39             -0.6173676717             4.8352418490             2.7397881744
 H40              0.5872333485             3.7298094676             3.5660157537
 H41              0.3424901616             3.6753299537             1.7831266123
 N42              1.4347068370             5.3714859898             2.4942397838
 C45              5.2103937245             3.3428910070             2.1114167311
 C46              4.1557258578             3.0691141917             1.2310644118
 C47              2.9336419945             3.7404787554             1.3510141810
 C48              2.7801130234             4.6850292662             2.3749081068
 C49              3.8216733988             4.9724291525             3.2651099798
 C50              5.0418491719             4.2944786461             3.1228120790
 H51              6.1594634533             2.8072751416             2.0160614105
 H52              4.2606984524             2.3063108138             0.4546552018
 H53              2.1164574942             3.5051841422             0.6597226596
 H54              3.7168827133             5.6997237293             4.0718513786
 H55              5.8559397895             4.5131693631             3.8199397032
 C55              1.1660662895             6.1729392662             1.2318821578
 H56              1.9657578949             6.9197258195             1.1310134585
 H57              1.1346742244             5.4793127074             0.3785947822
 H58              0.1779649766             6.6440563726             1.3280324669
 C58              1.3628024497             6.3048051170             3.6677464102
 H59              2.1089607080             7.1024195567             3.5529171277
 H60              0.3547024390             6.7396689160             3.6818880834
 H61              1.5377738402             5.7405251405             4.5934579188 
41
complex_(CNO)7(a)_gas phase
 C              0.4785213862             0.4757803983            -3.8759961189
 C             -0.7253778673             0.9382702820            -3.3273002821
 H              0.6889743894             0.6253494292            -4.9389721761
 C              1.3800777841            -0.2319105074            -3.0788212336
 C             -0.9648648767             0.7551417056            -1.9588854884
 H             -1.4835673740             1.4240472753            -3.9452732245
 C              3.4592224542            -2.9526388839            -0.1880941171
 C              1.1015506013            -0.4084515601            -1.7114786727
 H              2.2808107958            -0.6743618601            -3.5094449137
 C              2.9257033077            -2.0513442429            -1.1102437815
 N             -0.0128563503             0.1848055923            -1.1860684514
 C              2.8629146850            -3.0844545576             1.0761583538
 C              1.8000470772            -1.2737851225            -0.7670288783
 C              1.7503986030            -2.3075107978             1.4363017600
 C              1.2078067215            -1.3879693449             0.5275273208
 H              4.3335147177            -3.5543328414            -0.4524474585
 H              3.3791712325            -1.9567354486            -2.1022814984
 H              3.2749645749            -3.7938901584             1.8013028564
 H              1.3180741626            -2.4042932405             2.4348403947
 Pt            -0.2508170008            -0.0293429006             0.8623139460
 S             -2.0920802747             2.4548495473            -0.0107537252
 O             -1.0433084582             3.3379179809            -0.5771183241
 C             -2.2783041332             1.0651028035            -1.3086068378
 C             -2.9359598219            -0.1525719960            -0.7001645366
 C             -4.2627275270            -0.4820371549            -1.0213426121
 C             -4.8496523516            -1.6151743704            -0.4506818289
 C             -4.0981033614            -2.4000225106             0.4319946836
 C             -2.7893678810            -2.0082282297             0.7239825431
 N             -2.2269166957            -0.9161155864             0.1718508677
 O             -1.6403128647             1.6621691341             1.2406932285
 O             -3.4629557800             2.9865485151             0.1592926684
 H             -2.9542416880             1.5109151279            -2.0523527018
 H             -4.8214182874             0.1563371583            -1.7103321133
 H             -5.8822168275            -1.8820367008            -0.6940418073
 H             -4.5144856865            -3.2951148661             0.9000726625
 H             -2.1623529596            -2.5551703822             1.4337634956
 H              0.8426253258             2.1225415542             1.7431003305
 C              1.3368279622             1.2158354230             1.3691760508
 H              1.9774313908             0.7563958691             2.1319851456
 H              1.9049335247             1.4261451220             0.4506737438
 I             -0.6666427718            -0.5448080992             3.4703081171 
61
TS for path b_gas phase
 C              0.0924180360             0.6241427028            -3.9733093243
 C             -0.9251101005             1.1753600283            -3.1859084694
 H              0.1715090988             0.8804576011            -5.0339621911
 C              0.9828755470            -0.2804612368            -3.3983424967
 C             -1.0048498031             0.8489804185            -1.8247479972
 H             -1.6666655322             1.8540692678            -3.6135565492
 C              3.2987842204            -3.3832889734            -1.2065526205
 C              0.8755936779            -0.5924838443            -2.0309440680
 H              1.7563215960            -0.7617328891            -4.0006650832
 C              2.6548658805            -2.3790346693            -1.9280210851
 N             -0.0809753015             0.0267233279            -1.2616608806
 C              2.9395310211            -3.6054004173             0.1349712541
 C              1.6588047676            -1.5889196700            -1.3121362346
 C              1.9619589784            -2.8220515698             0.7623703314
 C              1.3069584645            -1.7869002598             0.0638412717
 H              4.0682021178            -3.9970589493            -1.6842070999
 H              2.9184255861            -2.2159028615            -2.9780569230
 H              3.4318104279            -4.4016715149             0.7040736298
 H              1.7053799522            -3.0073829512             1.8080594093
 Pt            -0.0056532342            -0.4661285068             0.7527279561
 S             -1.5617308608             2.3847940968             0.4736297231
 O             -0.3671443052             3.1342910592            -0.0536746782
 C             -2.1481101979             1.3603950302            -0.9950464906
 C             -3.0937814387             0.2789709790            -0.5125393915
 C             -4.4828527738             0.4336414124            -0.6554777013
 C             -5.3244985072            -0.5753698767            -0.1758133874
 C             -4.7559987327            -1.7001247926             0.4346724219
 C             -3.3607809264            -1.7651504002             0.5429193592
 N             -2.5480070640            -0.8036987673             0.0762827846
 O             -1.1898212028             1.3264433233             1.5206045543
 O             -2.7327521921             3.1999891149             0.8702078921
 H             -2.7092565694             2.0944640369            -1.5926453623
 H             -4.8884587640             1.3335827682            -1.1262807438
 H             -6.4102414922            -0.4820381206            -0.2758891498
 H             -5.3770874269            -2.5108616027             0.8250251671
 H             -2.8632563002            -2.6124037092             1.0280311538
 H              1.1082413760             1.8021726995             0.6185075354
 C              1.8585437833             1.1732049486             1.0969088634
 H              1.7813201681             0.9533065205             2.1612523944
 H              2.5541064267             0.5952210022             0.4881671436
 I             -0.0026668189            -1.2289041977             3.3361232044
 N              2.9987932915             2.7689962453             1.3010731120
 C              3.0902043431             3.3085681638            -0.0791083134
 H              3.6236789640             2.5850615641            -0.7134607872
 H              2.0668601258             3.4585304028            -0.4570142048
 H              3.6301375119             4.2715377845            -0.0995703829
 C              2.1793015528             3.6601255259             2.1664173755
 H              1.1808723444             3.7621377828             1.7127180573
 H              2.0879823710             3.2048101923             3.1629040977
 H              2.6473653192             4.6553718594             2.2630640100
 C              6.8404838046             2.0310978844             3.0314281628
 C              6.4806823868             3.3259725479             2.6321867466
 C              5.2250067715             3.5618182356             2.0622723020
 C              4.3188662097             2.5003700240             1.8856899501
 C              4.6767211805             1.2045824069             2.2844489766
 C              5.9373774410             0.9765451800             2.8557664373
 H              7.8211253067             1.8470804263             3.4801519225
 H              7.1777236171             4.1586431134             2.7670086453
 H              4.9505678610             4.5769730080             1.7586671724
 H              3.9833672199             0.3712356552             2.1573147432
 H              6.2065050202            -0.0372295756             3.1666341050 
41
TS for path c
 C              0.7205222225             0.8229111280            -3.6087707918
 C             -0.5437658628             1.1229140335            -3.1023345579
 H              1.0059093731             1.1657697535            -4.6072427492
 C              1.6270620068             0.0930254672            -2.8299627148
 C             -0.9080228710             0.6810364066            -1.8146098183
 H             -1.2610987331             1.7114422770            -3.6775091058
 C              3.8503157960            -2.6311584751            -0.0426913466
 C              1.2455729894            -0.3172619763            -1.5462460809
 H              2.6286095891            -0.1404476153            -3.1966833030
 C              3.1526141458            -1.8682993271            -0.9855483634
 N             -0.0068241932            -0.0121104820            -1.0775233283
 C              3.4478375601            -2.6087505502             1.3031851806
 C              2.0680184579            -1.0650199837            -0.5957866884
 C              2.3787464217            -1.8075033913             1.7148315063
 C              1.6733767642            -1.0118358455             0.7842344564
 H              4.6920171403            -3.2534924690            -0.3580278726
 H              3.4280921256            -1.9256647220            -2.0432516439
 H              3.9773355693            -3.2141807876             2.0449784938
 H              2.0829919587            -1.7776394290             2.7666518914
 Pt            -0.3834874291            -0.5666281439             0.8674695341
 S             -2.0811048265             2.6649569035            -0.1381895942
 O             -1.2665120683             3.5251528545            -1.0420139770
 C             -2.2335949917             1.0124348041            -1.2439164248
 C             -2.9838352260            -0.0426233809            -0.5165688981
 C             -4.3745338184            -0.1454049079            -0.7289550848
 C             -5.1157736279            -1.1461701225            -0.1084588934
 C             -4.4532371772            -2.0586249047             0.7246436832
 C             -3.0915657192            -1.8932000607             0.9474111603
 N             -2.3756471092            -0.8917634239             0.3673508230
 O             -1.3830709499             2.1738663114             1.0994069846
 O             -3.5194242820             3.0100008107             0.0249492949
 H             -2.8730424164             1.4007445991            -2.0476727229
 H             -4.8506029532             0.5840836114            -1.3874477601
 H             -6.1930261666            -1.2233481215            -0.2810377239
 H             -4.9785202103            -2.8798704726             1.2168393671
 H             -2.5329401035            -2.5438220695             1.6204289293
 H              0.5521294703             1.4203257030             1.4828371532
 C              1.4095718547             0.7119572824             1.4796268586
 H              1.7663086458             0.5542267882             2.5008523333
 H              2.1773728873             1.1324197296             0.8208919411
 I             -0.7950834273            -1.2036361602             3.4600389652 
41
complex 19
 C              0.0438354327             0.3081446584            -3.6942104619
 C             -1.1186371792             0.8230163795            -3.1119127218
 H              0.1743927864             0.3491317395            -4.7792920292
 C              1.0379931387            -0.2724801398            -2.8865707309
 C             -1.3047469136             0.7511239838            -1.7196249136
 H             -1.9095429141             1.2563586475            -3.7295885863
 C              2.9353808220            -2.6481233001             0.5756829101
 C              0.8256497797            -0.2737204367            -1.5120791211
 H              1.9508236890            -0.6997234982            -3.3079299181
 C              2.0855398772            -2.1753828150            -0.4073876482
 N             -0.3124332705             0.2337233389            -0.9695064625
 C              3.3812315777            -1.7843940433             1.6090125784
 C              1.6530944592            -0.8138929442            -0.3914055539
 C              2.9949058626            -0.4585830703             1.6345748321
 C              2.1333883250             0.1151693728             0.6313507713
 H              3.2514353470            -3.6952268882             0.5659176688
 H              1.7139342653            -2.8332759539            -1.1983628247
 H              4.0391799730            -2.1708915109             2.3921668571
 H              3.3714479980             0.2073164043             2.4164932712
 Pt            -0.0746256454            -0.1980874622             1.0309919945
 S             -2.4242449961             1.6827851024             0.7192611035
 O             -1.3548118210             2.7087799571             0.6966199060
 C             -2.6122683662             1.1328688413            -1.0713942491
 C             -3.6421330570             0.0215021584            -1.1955398040
 C             -5.0134573540             0.3113205885            -1.0755734086
 C             -5.9261126713            -0.7416561406            -1.1857004190
 C             -5.4420316279            -2.0373805716            -1.4082315813
 C             -4.0569188550            -2.2196284950            -1.5107338963
 N             -3.1628906011            -1.2194215638            -1.4130142279
 O             -2.0111509157             0.3508424594             1.4888565281
 O             -3.7850677293             2.0486913581             1.1625700160
 H             -2.9973971583             2.0531010594            -1.5434921486
 H             -5.3435637370             1.3336974264            -0.8764019738
 H             -7.0002634226            -0.5524523851            -1.0978492394
 H             -6.1206857107            -2.8898435338            -1.5011207067
 H             -3.6386346633            -3.2189183417            -1.6828108232
 H              2.1295742431             2.1466739943             1.3720861380
 C              2.2375704003             1.6177357131             0.4128209777
 H              3.2336049021             1.8584048329            -0.0027488750
 H              1.4688398311             2.0118927394            -0.2645390525
 I              0.1869032815            -0.9754711991             3.5745945624 
61
complex 20 
 C              0.8473090977             0.0539719848            -3.5835703622
 C             -0.3584889093             0.4836365963            -3.0467914463
 H              0.9867244768             0.0153141225            -4.6674243196
 C              1.8745978900            -0.3345335937            -2.7209517570
 C             -0.5481354787             0.5441478482            -1.6445772095
 H             -1.1751725710             0.8171482180            -3.6882905057
 C              4.8422565920            -1.6070428170             0.2689635044
 C              1.6749880415            -0.2772013372            -1.3369024826
 H              2.8248075422            -0.6992023775            -3.1130749290
 C              3.9513247293            -1.1627955072            -0.7085196644
 N              0.4773879932             0.1819687618            -0.8230278679
 C              4.4458843596            -1.5991541822             1.6141875214
 C              2.6620048781            -0.7098641358            -0.3481508552
 C              3.1738815925            -1.1389012195             1.9877015168
 C              2.2687135511            -0.6779124284             1.0176031705
 H              5.8373849850            -1.9603270411            -0.0162682617
 H              4.2607781279            -1.1722679414            -1.7573254114
 H              5.1351223152            -1.9454038341             2.3911799886
 H              2.9044548633            -1.1263496145             3.0440958705
 Pt             0.3953996861             0.0775086661             1.2669405584
 I              0.4227215185            -0.3980009612             3.9552631933
 S             -2.0232890626             3.0757132569            -1.5992506145
 O             -1.1392792435             3.2416930896            -2.7890996038
 C             -1.8617136194             1.0530353554            -1.2045900459
 C             -2.4724646655             0.8842296057             0.1300497332
 C             -3.8840785517             0.9829111015             0.1731503665
 C             -4.5548973030             1.0452582562             1.3881759152
 C             -3.7976760419             1.0157255385             2.5655873786
 C             -2.4180998328             0.8761412679             2.4637394671
 N             -1.7509717727             0.7867181520             1.2836448431
 O             -1.5329719610             3.7046257277            -0.3310416193
 O             -3.4913522476             3.1670289639            -1.8401663689
 H             -2.5939018206             0.7482740520            -1.9636602105
 H             -4.4241138985             1.0716307790            -0.7709248092
 H             -5.6448735842             1.1318979529             1.4161525811
 H             -4.2569613212             1.0835571952             3.5547035856
 H             -1.8011469988             0.8069978863             3.3605784949
 C             -0.3855455873            -1.8562598729             1.0604106123
 H              0.3387389489            -2.5779879743             1.4582602407
 H             -1.3227566880            -1.8956413884             1.6308625488
 H             -0.5660285703            -2.0313460047            -0.0101165687
 N              1.3549691114             2.3384008448             1.5459562111
 C              5.0961013892             2.3437568411             3.6652585356
 C              3.8922299985             2.5487224210             4.3488036292
 C              2.6676410736             2.5391228753             3.6672323320
 C              2.6212420996             2.3176208773             2.2767426981
 C              3.8377349994             2.1032636576             1.5950517885
 C              5.0561117690             2.1187754127             2.2834917036
 H              6.0503115910             2.3621529614             4.1998567633
 H              3.8944700825             2.7269247468             5.4286472005
 H              1.7526724319             2.7057384965             4.2356591050
 H              3.8503397104             1.9118524086             0.5218699690
 H              5.9816505869             1.9511760566             1.7239817937
 C              0.3039338356             3.1248464157             2.2541569133
 H              0.6897740731             4.1278104304             2.5149217638
 H             -0.5583391971             3.2313561249             1.5832587474
 H             -0.0056778253             2.6037254022             3.1705744367
 C              1.5327740614             2.9313982004             0.1861679497
 H              2.0589987913             3.8997524283             0.2662985901
 H              2.1162831860             2.2634668326            -0.4588223392
 H              0.5435700668             3.1002863831            -0.2589170034 
81
TS for path d
 C              0.7121043802             0.8141794288            -3.5954759894
 C             -0.4792261747             1.2792743736            -3.0486257601
 H              0.9384937923             0.9858430660            -4.6517512576
 C              1.6283974631             0.1499237188            -2.7748191633
 C             -0.7803888644             1.0510400875            -1.6871371749
 H             -1.1920342642             1.8495583599            -3.6465008511
 C              4.3195098176            -1.6893205304             0.2274300275
 C              1.3289736269            -0.0415023951            -1.4201010591
 H              2.5869635725            -0.1932310868            -3.1684119008
 C              3.4744332655            -1.2004597548            -0.7707695345
 N              0.1160188012             0.3818217725            -0.9115254751
 C              3.9292511444            -1.5779156606             1.5722885309
 C              2.2340411056            -0.6189445977            -0.4280847575
 C              2.6876860967            -1.0215358916             1.9213590363
 C              1.8036168191            -0.5482398719             0.9321812606
 H              5.2853102086            -2.1301223301            -0.0374663797
 H              3.7806361867            -1.2725065964            -1.8190668204
 H              4.6037172018            -1.9149655182             2.3658093246
 H              2.4143989553            -0.9487607882             2.9756781350
 Pt            -0.1259267675             0.0372725610             1.1029303668
 I             -0.1624487224            -0.0739587895             3.8076611224
 S             -1.7628430696             3.5480013094            -0.6256614020
 O             -0.9084433269             4.0376789557            -1.7468078871
 C             -2.0404698709             1.6218560467            -1.1658549897
 C             -2.8566057318             0.9881613976            -0.1091437074
 C             -4.2611663150             1.1143754041            -0.2163279379
 C             -5.0951234012             0.5983831697             0.7685064963
 C             -4.5092025461            -0.0435212303             1.8692101653
 C             -3.1223138778            -0.1216421054             1.9329257206
 N             -2.2985916024             0.3908613521             0.9805954377
 O             -1.0937851680             3.4526796379             0.7105773059
 O             -3.1834146563             4.0011144947            -0.6165567943
 H             -2.6919464977             1.8188670000            -2.0270273449
 H             -4.6692198072             1.6458106351            -1.0781863134
 H             -6.1812981897             0.6975772584             0.6843063051
 H             -5.1087431340            -0.4727764119             2.6761198510
 H             -2.6180303242            -0.5848179997             2.7852662962
 C             -0.5738824916            -2.3383642747             0.7900488540
 H             -0.0689726314            -2.4759833308             1.7426313114
 H             -1.6443315127            -2.1368751151             0.7823888832
 H             -0.0085308191            -2.3226266020            -0.1385412139
 N              2.5100365866             2.9672739370             1.5730763200
 C              6.2697672301             1.2068590186             2.4877340340
 C              5.3084320118             1.4119435645             3.4888003383
 C              4.0766783615             2.0075286636             3.2036587637
 C              3.7493628379             2.4208039348             1.8807381208
 C              4.7402030771             2.2248403032             0.8795144294
 C              5.9658451184             1.6257996197             1.1842494765
 H              7.2359441239             0.7492238160             2.7207985592
 H              5.5191124371             1.1086826949             4.5206236211
 H              3.3565777278             2.1448482502             4.0121287917
 H              4.5484357385             2.5436443765            -0.1473793956
 H              6.7001862893             1.4945795372             0.3813993638
 C              1.6727180221             3.5018067317             2.6450881306
 H              2.1639065828             4.3379577164             3.1860297086
 H              0.7264401195             3.8528501243             2.2120038077
 H              1.4160720590             2.7151924505             3.3730540077
 C              2.2921838707             3.5205160438             0.2437554171
 H              2.9502388974             4.3886755505             0.0274471845
 H              2.4817363172             2.7539196730            -0.5281659294
 H              1.2422112547             3.8284887503             0.1493423734
 N             -0.9074454078            -4.3673055975             0.6117490333
 C             -1.5365631215            -4.7457542199             1.8987935327
 H             -2.4136387271            -4.1039994663             2.0781503766
 H             -1.8579525093            -5.8037097917             1.8897600149
 H             -0.8114199313            -4.6013472534             2.7125396225
 C             -1.8593322510            -4.4859616828            -0.5130010883
 H             -2.7161185846            -3.8193107723            -0.3289867277
 H             -1.3587656933            -4.1858316254            -1.4447053239
 H             -2.2448367058            -5.5147161670            -0.6278198721
 C              2.7009406727            -6.5935891429             0.0160045735
 C              1.4554999450            -7.1909471356            -0.2205531287
 C              0.2765260400            -6.4600338482            -0.0317487441
 C              0.3376217592            -5.1190732508             0.3906736587
 C              1.5849202246            -4.5228905867             0.6409933549
 C              2.7592891389            -5.2637048583             0.4474408440
 H              3.6215216427            -7.1646507101            -0.1356712374
 H              1.3967018820            -8.2322153907            -0.5514948922
 H             -0.6881030601            -6.9432018064            -0.2143674508
 H              1.6666486673            -3.4865197678             0.9756872039
 H              3.7221928564            -4.7792967814             0.6326938762 
41
complex_21
 C             -0.0611912020            -0.2387541834            -3.5438357506
 C             -0.9832335781             0.5808548434            -2.8851992301
 H             -0.1851003302            -0.4467175565            -4.6104890811
 C              1.0381208093            -0.7640311115            -2.8557463276
 C             -0.8074786088             0.8391207810            -1.5168070482
 H             -1.8402905551             1.0420251015            -3.3860258053
 C              4.4634342945            -1.9094773842            -0.2044555737
 C              1.1763152735            -0.5078603432            -1.4861283543
 H              1.7873493710            -1.3676938799            -3.3723485667
 C              3.4045400276            -1.6331818180            -1.0740480503
 N              0.2162001511             0.2415015652            -0.8544092711
 C              4.4102933573            -1.4647636413             1.1244023534
 C              2.2818316324            -0.9153715100            -0.6160218336
 C              3.2914355306            -0.7607402799             1.6008066895
 C              2.2098768614            -0.5067591809             0.7477507702
 H              5.3362292456            -2.4600249581            -0.5667468766
 H              3.4581958594            -1.9637791736            -2.1156319320
 H              5.2452141502            -1.6657796941             1.8027801836
 H              3.2615125661            -0.4322146094             2.6420295225
 Pt             0.4006621750             0.2810183680             1.2111288382
 I              0.6698524783             0.1690435915             3.8764106808
 S             -2.6249887465             3.0209710957            -1.8023361162
 O             -1.5154141100             3.6249508167            -2.5958303441
 C             -1.6644570238             1.7898555801            -0.7147052584
 C             -2.5012255976             1.0447604055             0.2992570861
 C             -3.8915620513             0.9079489801             0.1722673358
 C             -4.6042534990             0.2210905395             1.1586071079
 C             -3.9158535720            -0.3150259006             2.2537734974
 C             -2.5328317513            -0.1593908911             2.3156894637
 N             -1.8338984172             0.5035845407             1.3585797076
 O             -3.2817827829             3.8817819907            -0.7800807995
 O             -3.5613690124             2.1423008500            -2.5937037239
 H             -0.9788627013             2.4491221508            -0.1535634905
 H             -4.3712385938             1.3384956515            -0.7122716756
 H             -5.6888493856             0.1076402158             1.0718399540
 H             -4.4312283251            -0.8551445233             3.0516890648
 H             -1.9449816456            -0.5587603144             3.1452174858
 C              1.3695389410             2.1295201347             1.1823033563
 H              1.5564456708             2.3599618091             0.1259781330
 H              0.6411039160             2.8059725194             1.6483091773
 H              2.2971348176             2.0613611446             1.7613037113 
61
TS for path e
 C             -0.2905464310            -0.0554207151            -3.5929126285
 C             -1.0344688708             0.8572336913            -2.8353407976
 H             -0.4987275617            -0.1726085700            -4.6605344728
 C              0.7475281634            -0.7840232250            -3.0019799714
 C             -0.7570775615             0.9815705013            -1.4679075787
 H             -1.8140700546             1.4950513381            -3.2625316697
 C              4.1790841419            -2.4564536653            -0.6491068548
 C              0.9950009564            -0.6403333851            -1.6286216104
 H              1.3703191736            -1.4558625925            -3.5966121818
 C              3.1015191019            -2.0217934886            -1.4260974419
 N              0.1832883301             0.1869413397            -0.8930138562
 C              4.2503560213            -2.0866590709             0.7025786665
 C              2.0908906111            -1.2241861038            -0.8526653182
 C              3.2403001611            -1.3071115148             1.2903553830
 C              2.1363523819            -0.8780298432             0.5355689609
 H              4.9647565060            -3.0713970010            -1.0973695883
 H              3.0545207181            -2.2928236115            -2.4854248045
 H              5.0984292891            -2.4133223538             1.3134182185
 H              3.3053544404            -1.0526433960             2.3510945182
 Pt             0.4610922201             0.0624387593             1.1458218565
 I              0.8761282399            -0.2142934145             3.7940647819
 S             -2.0535123989             3.5339204517            -1.4387664354
 O             -0.8404591441             3.9609932056            -2.2118219019
 C             -1.3914629101             2.0064505446            -0.5572667565
 C             -2.3082408418             1.3609351106             0.4512931748
 C             -3.7038373712             1.4719155594             0.3892808821
 C             -4.4783583705             0.8549532521             1.3752527639
 C             -3.8395683734             0.1424434291             2.3980401005
 C             -2.4474284877             0.0592802535             2.3927917487
 N             -1.6888078466             0.6534166602             1.4387650787
 O             -2.4241193228             4.4049080801            -0.2814702403
 O             -3.1992245321             3.0452224239            -2.2784516850
 H             -0.5730549647             2.4522293341             0.0234616914
 H             -4.1389288809             2.0423728863            -0.4373602145
 H             -5.5694764588             0.9315099552             1.3458114945
 H             -4.4037424085            -0.3527950867             3.1923816395
 H             -1.8967622502            -0.4858514618             3.1637485653
 C              1.4739924690             2.1840491133             1.2168344079
 H              1.5296345693             2.2762784172             0.1336854682
 H              0.6042100859             2.5352364353             1.7670008910
 H              2.3729179158             1.8980975687             1.7607520707
 N              2.0514648432             4.2833783863             1.2183581590
 C              0.9880499364             4.9391048631             0.4150153562
 H              0.8857152923             4.4575976520            -0.5713308118
 H              0.0179228642             4.8630068282             0.9284789031
 H              1.2127365935             6.0091601979             0.2533246351
 C              3.3545869849             4.3043561124             0.5242900033
 H              3.2523597411             3.8015895889            -0.4502528476
 H              3.7059444587             5.3380993545             0.3464760098
 H              4.1035651990             3.7752354285             1.1319303315
 C              2.2921865695             5.9632984350             5.1464763431
 C              2.5252362985             6.7602679638             4.0169350751
 C              2.4491410155             6.2031494760             2.7360309965
 C              2.1386469816             4.8396847633             2.5725650794
 C              1.9090973024             4.0407932344             3.7031398405
 C              1.9856918188             4.6076878347             4.9841354258
 H              2.3462693564             6.4000830567             6.1481267001
 H              2.7622665896             7.8225670135             4.1303987001
 H              2.6235235281             6.8358435054             1.8601370168
 H              1.6619616681             2.9800122686             3.6100147110
 H              1.7983781331             3.9752630708             5.8570113361 
41
complex_22
 C             -0.9450861054            -0.8806378704            -3.3592248865
 C             -1.6516201846             0.0591744300            -2.6052125436
 H             -1.2974109843            -1.1714395271            -4.3530382761
 C              0.2317699709            -1.4189599451            -2.8425054332
 C             -1.2095648378             0.3980923579            -1.3178792645
 H             -2.5607126779             0.5280093426            -2.9893180284
 C              4.1664841044            -2.4174177714            -1.0731967658
 C              0.6743199217            -1.0272076096            -1.5674737685
 H              0.8294235796            -2.1172597829            -3.4303464852
 C              2.9103533055            -2.1986773060            -1.6404728723
 N             -0.0918382474            -0.1743280921            -0.8094672454
 C              4.4843645201            -1.8162903038             0.1548282609
 C              1.9633851639            -1.3857756674            -0.9796915172
 C              3.5486105615            -1.0180387005             0.8309383665
 C              2.2789139369            -0.7980939877             0.2781425290
 H              4.8975681750            -3.0471973358            -1.5878524587
 H              2.6703340579            -2.6547263339            -2.6055247401
 H              5.4716632156            -1.9739173191             0.6007002747
 H              3.8085669760            -0.5702837403             1.7923610222
 Pt             0.7459805326             0.2134361050             1.0971754826
 I              1.9014987449             0.8480698405             3.4294184067
 S             -1.0632084240             2.3481563895             0.7633115307
 O              0.3497066538             2.5041423349             0.2152553963
 C             -2.0244189150             1.4120458442            -0.5433478358
 C             -3.2580046326             0.7911579220             0.0913144909
 C             -4.3534982525             1.5948975846             0.4528767444
 C             -5.4561908015             0.9810731087             1.0550245548
 C             -5.4274881523            -0.4029129918             1.2697554815
 C             -4.2877915837            -1.1128510123             0.8692563448
 N             -3.2173947016            -0.5415607370             0.2892039200
 O             -1.0235102209             1.3286107299             1.9195181709
 O             -1.8308640342             3.5780782580             1.0294612419
 H             -2.3244569180             2.2081481088            -1.2456940304
 H             -4.3211854325             2.6748982046             0.2863144551
 H             -6.3251321006             1.5757808516             1.3524238897
 H             -6.2681630011            -0.9238411982             1.7364211828
 H             -4.2274232138            -2.1980033284             1.0194962295
 C              0.1600134786            -1.6027239804             1.8889691215
 H              0.9904279720            -2.0819215242             2.4212153388
 H             -0.6609496727            -1.3323760881             2.5669915407
 H             -0.1961425803            -2.2134067104             1.0478180292 
61
TS for path f
 C             -0.4103384247            -0.0040062241            -3.7108304528
 C             -1.2333482887             0.5571685234            -2.7326191614
 H             -0.6701642477             0.0766005804            -4.7703400135
 C              0.7466633586            -0.6674322473            -3.3117901772
 C             -0.8956124134             0.4488075593            -1.3751900794
 H             -2.1591510373             1.0710376411            -3.0022595918
 C              4.2995602461            -2.7187791714            -1.6699741327
 C              1.0775564775            -0.7383264742            -1.9484072108
 H              1.4192065026            -1.1080008548            -4.0493449782
 C              3.1658755959            -2.1282805549            -2.2313363344
 N              0.2544747751            -0.1731664262            -0.9964432439
 C              4.5538636895            -2.5528470709            -0.2985279244
 C              2.2864967275            -1.3713300070            -1.4269878940
 C              3.6873877516            -1.8024039038             0.5092716926
 C              2.5404562293            -1.1917329045            -0.0345857598
 H              4.9792780891            -3.3060617948            -2.2941572848
 H              2.9600360832            -2.2684516612            -3.2972407545
 H              5.4418179040            -3.0108191682             0.1505563953
 H              3.9132851495            -1.6751544169             1.5709125922
 Pt             1.1515473205            -0.1163467491             0.9022173165
 I              2.5451658641             0.3495286421             3.1348207325
 S             -1.1750679385             1.9854119235             1.0323499911
 O             -0.2177661337             2.8967629501             0.3602223219
 C             -1.9010275802             0.9749388848            -0.3778647183
 C             -2.9028010926            -0.0855043378             0.0535259326
 C             -4.0880198288             0.2933172389             0.7202885968
 C             -5.0514138949            -0.6827951392             0.9863203278
 C             -4.8152843189            -2.0048573807             0.5783811406
 C             -3.5966371152            -2.2864383303            -0.0507877183
 N             -2.6480242978            -1.3630604496            -0.3053494266
 O             -0.4969625184             0.9247497336             1.9339257870
 O             -2.3529517388             2.5743498687             1.7194184304
 H             -2.4719518130             1.7674820197            -0.8920356732
 H             -4.2199323725             1.3348932904             1.0244161248
 H             -5.9831986093            -0.4126152954             1.4933911550
 H             -5.5540360005            -2.7951869230             0.7413218363
 H             -3.3677302670            -3.3077374588            -0.3851318248
 C             -0.0247530104            -1.9725179902             2.0691182641
 H              0.9117244756            -2.5009869063             2.2414205625
 H             -0.3003767291            -1.1269976124             2.6927569972
 H             -0.6040992456            -2.1600033366             1.1622166803
 N             -1.1094370596            -3.2155699317             3.2469609768
 C             -2.3531505357            -2.4543091645             3.5372336036
 H             -2.1018244944            -1.5133742065             4.0446495259
 H             -2.8615808235            -2.2196591290             2.5913758389
 H             -3.0227509353            -3.0494298879             4.1835555954
 C             -1.4018340696            -4.4032933224             2.4243557763
 H             -1.8921642316            -4.0688139679             1.4992653968
 H             -0.4632921732            -4.9164341592             2.1696127049
 H             -2.0766635986            -5.1060586779             2.9462434850
 C              1.1140553242            -3.8962730289             6.8337100733
 C              0.9076130384            -2.5966177464             6.3499154323
 C              0.1856246583            -2.3843444675             5.1726316322
 C             -0.3434741725            -3.4793734926             4.4629806931
 C             -0.1283523604            -4.7839611609             4.9389031745
 C              0.5990011735            -4.9846570888             6.1219026750
 H              1.6813872471            -4.0579168283             7.7548278070
 H              1.3236605487            -1.7346725386             6.8791421254
 H              0.0764743125            -1.3635355224             4.7954991119
 H             -0.5244197635            -5.6519172715             4.4073787119
 H              0.7580294235            -6.0048055827             6.4840902904 
