71
A
C         -0.11187        1.14754        1.55526
C          0.10605        0.64118        2.85887
H          0.29391       -0.41753        3.00778
C          0.08849        1.47610        3.98183
H          0.26267        1.05200        4.97077
C         -0.15169        2.84834        3.82300
H         -0.16988        3.51090        4.68911
C         -0.38225        3.36484        2.54353
H         -0.58989        4.42715        2.41643
C         -0.36770        2.54048        1.40041
C          0.17250        4.31080       -0.19952
H          0.00616        4.56832       -1.25561
H          1.23476        4.07352       -0.05275
H         -0.08706        5.19330        0.41669
C         -2.07717        3.37088       -0.08884
H         -2.47026        4.14216        0.60279
H         -2.62777        2.43491        0.06475
H         -2.23256        3.70761       -1.12443
C         -1.43785       -1.21019        0.23905
C         -2.73349       -0.36958        0.02931
H         -2.82191        0.37378        0.83608
H         -2.68058        0.16924       -0.92976
C         -3.97059       -1.30099        0.02161
H         -4.86954       -0.68410       -0.13158
C         -4.06817       -2.05044        1.37017
H         -4.95118       -2.70952        1.36824
H         -4.18574       -1.32856        2.19482
C         -2.78656       -2.88773        1.58187
H         -2.83544       -3.41097        2.54929
C         -2.63876       -3.91423        0.43491
H         -1.73033       -4.52016        0.58715
H         -3.50370       -4.59692        0.43283
C         -2.55245       -3.16967       -0.91874
H         -2.44284       -3.89550       -1.73909
C         -3.82815       -2.32104       -1.13253
H         -3.76766       -1.78978       -2.09694
H         -4.71205       -2.97788       -1.16229
C         -1.55610       -1.94176        1.60740
H         -1.68842       -1.20248        2.40883
H         -0.64930       -2.52046        1.81799
C         -1.30767       -2.24851       -0.90694
H         -0.40802       -2.86028       -0.75330
H         -1.20738       -1.72061       -1.86965
C          1.74494       -0.81546        0.16500
C          1.88244       -1.99187        1.17081
H          1.62441       -1.67167        2.18748
H          1.20426       -2.80639        0.88094
C          3.34388       -2.51343        1.16281
H          3.42067       -3.32728        1.90037
C          4.31180       -1.36776        1.54218
H          5.34655       -1.74561        1.55914
H          4.07294       -0.99167        2.55056
C          4.19043       -0.22063        0.51028
H          4.87342        0.59956        0.78001
C          4.53222       -0.75179       -0.90075
H          4.45070        0.06345       -1.63885
H          5.56922       -1.12373       -0.92060
C          3.55643       -1.89291       -1.26857
H          3.77625       -2.26236       -2.28210
C          2.10702       -1.34563       -1.25805
H          1.40642       -2.13502       -1.55934
H          2.03232       -0.52743       -1.99082
C          2.74047        0.32345        0.52962
H          2.51241        0.71898        1.52926
H          2.63022        1.14635       -0.19721
C          3.68905       -3.04410       -0.24610
H          3.00714       -3.86746       -0.51505
H          4.71802       -3.43813       -0.25670
N         -0.63844        3.12404        0.11161
P          0.01902       -0.02301        0.13610
Au        -0.15948        1.17508       -1.76893

Sum of electronic and zero-point Energies= -1621.795572
Sum of electronic and thermal Enthalpies =  -1621.766625
Sum of electronic and thermal Free Energies =  -1621.852013


83
A-I
C         -3.83738        0.10507        0.88158
C         -3.10509        0.74479        1.88821
H         -2.30776        0.22631        2.41649
I         -3.29292       -1.96029        0.38273
Au        -0.71308       -0.97937        0.02363
C         -4.84468        0.73675        0.14884
H         -5.38772        0.21489       -0.63721
C         -5.13245        2.08112        0.45350
H         -5.91511        2.59422       -0.10618
C         -4.42075        2.75330        1.45888
C         -3.41176        2.08652        2.17313
H         -2.84817        2.60566        2.94888
P          1.24035        0.15408       -0.28151
C          2.06527       -0.46191       -1.81312
C          0.83707        1.97367       -0.56319
C          2.38626       -0.19909        1.18750
C          3.35992        0.00877       -2.13908
C          1.46233       -1.42834       -2.66546
C         -0.28815        2.03496       -1.64177
C          2.03697        2.82213       -1.06553
C          0.29562        2.56403        0.76515
C          3.57414        0.78901        1.34414
C          1.55238       -0.18137        2.50808
C          2.92128       -1.64629        0.98083
H          3.83951        0.75567       -1.51352
C          4.05027       -0.46389       -3.26112
C          2.16956       -1.89156       -3.79307
N          0.13608       -1.93446       -2.41339
H          0.07978        1.60403       -2.58539
H         -1.15714        1.44468       -1.31308
C         -0.73190        3.50235       -1.86075
C          1.58713        4.29353       -1.26392
H          2.39424        2.42428       -2.02542
H          2.86571        2.77945       -0.34694
C         -0.16005        4.02718        0.54266
H          1.08867        2.54755        1.52549
H         -0.54634        1.95103        1.12287
H          4.18881        0.80894        0.43575
H          3.18906        1.80295        1.52157
C          4.46246        0.35591        2.53898
C          2.44092       -0.58970        3.70975
H          1.12975        0.81614        2.68187
H          0.71645       -0.89261        2.42167
C          3.80518       -2.06077        2.18289
H          3.51178       -1.70142        0.05545
H          2.06648       -2.33697        0.88332
H          5.04771       -0.08254       -3.48081
C          3.45334       -1.42307       -4.09274
H          1.69080       -2.62691       -4.43988
C          0.06924       -3.39789       -2.29668
C         -0.85649       -1.40958       -3.36324
H         -1.52528        3.51699       -2.62455
C          0.47372        4.34644       -2.33497
C         -1.27443        4.07015       -0.52839
H          2.45676        4.87962       -1.59911
C          1.05241        4.86523        0.07010
H         -0.54188        4.42391        1.49654
H          5.30631        1.05914        2.61502
C          4.99472       -1.07683        2.29883
C          3.62887        0.39208        3.83880
C          2.97141       -2.02383        3.48392
H          1.82502       -0.55611        4.62196
H          4.18003       -3.08084        2.00554
H          3.98013       -1.79789       -4.97123
H         -0.94181       -3.66588       -1.95604
H          0.79569       -3.73517       -1.54499
H          0.26792       -3.92384       -3.25116
H         -0.68313       -1.76640       -4.39838
H         -0.82510       -0.31200       -3.35278
H         -1.85501       -1.73642       -3.03674
H          0.15964        5.39041       -2.49770
H          0.85471        3.95417       -3.29228
H         -2.13952        3.47697       -0.19254
H         -1.61158        5.10928       -0.67426
H          1.84596        4.84095        0.83550
H          0.75030        5.91569       -0.07061
H          5.64735       -1.37588        3.13474
H          5.59417       -1.10476        1.37399
H          3.25566        1.41418        4.01728
H          4.25914        0.10777        4.69708
H          2.12647       -2.72859        3.40805
H          3.59514       -2.33404        4.33778
H         -4.64755        3.79572        1.68225

Sum of electronic and zero-point Energies= -1864.673782
Sum of electronic and thermal Enthalpies =  -1864.636920
Sum of electronic and thermal Free Energies =  -1864.741302


83
A-pi
C          3.21532        1.04706       -0.67471
C          2.52717        1.27236       -1.90356
H          2.42575        0.47271       -2.63510
I          4.25176       -0.85914       -0.37252
Au         0.90677        0.51609       -0.17943
C          3.52357        2.12795        0.19707
H          4.06860        1.94608        1.12055
C          3.10377        3.41385       -0.14944
H          3.32605        4.24212        0.52347
C          2.42640        3.65353       -1.36593
C          2.14538        2.60090       -2.23679
H          1.63740        2.77635       -3.18464
P         -1.21240       -0.20927        0.28348
C         -1.42863       -0.28887        2.11158
C         -2.46177        1.03471       -0.37238
C         -1.38007       -1.97387       -0.39647
C         -2.62281       -0.82351        2.64773
C         -0.40646        0.12335        3.00918
C         -2.02730        2.43481        0.15660
C         -3.92789        0.78260        0.07532
C         -2.37777        1.02632       -1.92215
C         -2.83890       -2.49071       -0.49519
C         -0.72974       -2.06142       -1.81363
C         -0.55293       -2.87846        0.56423
H         -3.42191       -1.12964        1.98078
C         -2.80703       -0.96502        4.02796
C         -0.60640       -0.02306        4.39624
N          0.81921        0.72008        2.53321
H         -2.07390        2.44246        1.25648
H         -0.98772        2.64176       -0.14210
C         -2.95371        3.53039       -0.42684
C         -4.85139        1.87139       -0.53234
H         -3.99292        0.83499        1.17085
H         -4.26490       -0.21243       -0.24134
C         -3.29244        2.13107       -2.50379
H         -2.70447        0.04854       -2.30230
H         -1.33309        1.18707       -2.23413
H         -3.34029       -2.43880        0.47896
H         -3.39933       -1.86855       -1.20719
C         -2.84347       -3.96322       -0.98242
C         -0.75329       -3.52657       -2.32071
H         -1.26334       -1.41596       -2.52289
H          0.31467       -1.71771       -1.76353
C         -0.56908       -4.34137        0.05821
H         -0.97457       -2.83865        1.57827
H          0.48402       -2.50391        0.60783
H         -3.73905       -1.38307        4.40872
C         -1.78989       -0.56712        4.90792
H          0.17975        0.30574        5.07542
C          2.03941        0.08808        3.05949
C          0.83121        2.17956        2.73440
H         -2.62680        4.50832       -0.04012
C         -4.41658        3.25733       -0.00461
C         -2.84468        3.51170       -1.97035
H         -5.88620        1.66004       -0.22124
C         -4.75269        1.85018       -2.07568
H         -3.21393        2.11069       -3.60189
H         -3.88723       -4.31159       -1.02082
C         -2.03308       -4.84060        0.00151
C         -2.21130       -4.03686       -2.38994
C          0.06157       -4.41267       -1.35110
H         -0.29854       -3.55159       -3.32339
H          0.00985       -4.96036        0.76103
H         -1.92022       -0.67015        5.98592
H          2.89660        0.50321        2.51311
H          1.99494       -0.99389        2.87973
H          2.18957        0.27104        4.14076
H          0.85331        2.45089        3.80796
H         -0.06204        2.61553        2.26947
H          1.72330        2.58996        2.24072
H         -5.07660        4.03909       -0.41432
H         -4.50141        3.28328        1.09418
H         -1.80281        3.70997       -2.27372
H         -3.47947        4.30255       -2.40107
H         -5.07216        0.86773       -2.46107
H         -5.42286        2.61416       -2.50174
H         -2.05753       -5.89126       -0.32952
H         -2.48368       -4.79146        1.00666
H         -2.79340       -3.42149       -3.09565
H         -2.22645       -5.07639       -2.75542
H          1.10681       -4.06315       -1.31230
H          0.06609       -5.45538       -1.70782
H          2.13655        4.67021       -1.63050
   
Sum of electronic and zero-point Energies= -1864.676958
Sum of electronic and thermal Enthalpies =  -1864.640252
Sum of electronic and thermal Free Energies =  -1864.744969

83
A-OA
C         -1.50824        1.43916        1.14578
C         -1.49534        2.76001        0.67319
H         -1.30032        2.98130       -0.37247
I         -4.05373       -0.18610       -0.14725
Au        -1.26241       -0.11858       -0.21966
C         -1.82669        1.17052        2.48669
H         -1.91837        0.14666        2.84363
C         -2.05552        2.23705        3.37325
H         -2.29627        2.01889        4.41479
C         -1.99699        3.56437        2.91920
C         -1.73003        3.82143        1.56701
H         -1.70367        4.84554        1.19189
P          1.09395       -0.26153       -0.29219
C          1.37545       -1.46343       -1.65091
C          1.90323        1.36309       -0.76133
C          1.70579       -1.09893        1.27854
C          2.68278       -1.85428       -2.02358
C          0.27831       -2.07514       -2.28241
C          1.04361        1.97585       -1.90754
C          3.35782        1.21114       -1.29753
C          1.92240        2.29093        0.48374
C          3.25617       -1.14537        1.36390
C          1.14045       -0.37490        2.52753
C          1.12854       -2.54593        1.25857
H          3.54564       -1.41354       -1.53703
C          2.88779       -2.81466       -3.01926
C          0.48842       -3.03562       -3.28746
N         -1.10742       -1.74116       -1.89354
H          1.08471        1.30876       -2.78315
H         -0.00713        2.06155       -1.60334
C          1.59741        3.37413       -2.28064
C          3.92012        2.61195       -1.66412
H          3.35436        0.59459       -2.20479
H          3.99930        0.73151       -0.54634
C          2.45341        3.68783        0.08082
H          2.59013        1.85678        1.24087
H          0.92009        2.37424        0.91649
H          3.67585       -1.66428        0.49317
H          3.65581       -0.12148        1.38982
C          3.67133       -1.90536        2.65196
C          1.57881       -1.11543        3.81400
H          1.47491        0.66818        2.56531
H          0.05027       -0.38147        2.46696
C          1.55877       -3.29363        2.54585
H          1.49784       -3.09174        0.37912
H          0.02824       -2.49741        1.19997
H          3.90391       -3.09983       -3.29056
C          1.78630       -3.40329       -3.65688
H         -0.36450       -3.50202       -3.77639
C         -1.80231       -2.97928       -1.40423
C         -1.83201       -1.16520       -3.07724
H          0.96379        3.79794       -3.07475
C          3.05263        3.23198       -2.78364
C          1.56479        4.29035       -1.03334
H          4.95277        2.47725       -2.02093
C          3.90548        3.53831       -0.42733
H          2.42928        4.33687        0.96927
H          4.77104       -1.93796        2.69012
C          3.10424       -3.34471        2.61053
C          3.12180       -1.16040        3.88991
C          1.01244       -2.55355        3.78802
H          1.17409       -0.56769        4.67886
H          1.15067       -4.31515        2.50537
H          1.93201       -4.15144       -4.43590
H         -2.81788       -2.70372       -1.10604
H         -1.24950       -3.36621       -0.54031
H         -1.84234       -3.73665       -2.19954
H         -1.83507       -1.88295       -3.90976
H         -1.32324       -0.24181       -3.37709
H         -2.86024       -0.94471       -2.77525
H          3.45175        4.22085       -3.06033
H          3.08082        2.59136       -3.68016
H          0.53093        4.39717       -0.67073
H          1.93577        5.29232       -1.30193
H          4.53860        3.11565        0.37010
H          4.31537        4.52456       -0.69835
H          3.42051       -3.89498        3.51088
H          3.49878       -3.87920        1.73077
H          3.52800       -0.13618        3.92150
H          3.43704       -1.67900        4.80943
H         -0.08930       -2.52160        3.75241
H          1.30638       -3.09205        4.70313
H         -2.17686        4.38881        3.61004

Sum of electronic and zero-point Energies= -1864.697289
Sum of electronic and thermal Enthalpies =  -1864.661661
Sum of electronic and thermal Free Energies =  -1864.761039


83
TS1
C         -2.70141        1.10243        0.95423
C         -2.48369        1.07580        2.33776
H         -2.47359        0.13770        2.88776
I         -3.87495       -0.78737        0.00308
Au        -1.13783       -0.52505       -0.14576
C         -2.76076        2.28680        0.20779
H         -2.96566        2.27046       -0.86016
C         -2.50891        3.49515        0.88039
H         -2.52480        4.42576        0.31210
C         -2.23892        3.50431        2.25862
C         -2.23081        2.29913        2.98115
H         -2.03074        2.29730        4.05354
P          1.13843       -0.19559       -0.28197
C          1.82676       -1.50458       -1.37585
C          1.45286        1.47465       -1.09695
C          1.91785       -0.41449        1.42680
C          3.21171       -1.52512       -1.66235
C          1.00398       -2.52340       -1.92215
C          0.57625        1.51301       -2.38712
C          2.92060        1.77115       -1.51125
C          0.96046        2.56514       -0.10578
C          3.33791        0.19433        1.54460
C          0.99385        0.23990        2.49684
C          1.97150       -1.94371        1.71100
H          3.86239       -0.76693       -1.23577
C          3.76927       -2.51088       -2.48515
C          1.57641       -3.50835       -2.74956
N         -0.41210       -2.59376       -1.62495
H          0.92545        0.73888       -3.08811
H         -0.47613        1.30107       -2.14242
C          0.66328        2.91047       -3.04734
C          3.00524        3.18224       -2.15518
H          3.25475        1.02674       -2.24686
H          3.58777        1.72081       -0.64242
C          1.03463        3.95712       -0.77716
H          1.59819        2.56383        0.78977
H         -0.07101        2.34802        0.20534
H          4.00746       -0.24310        0.79118
H          3.28436        1.27786        1.37252
C          3.90690       -0.07149        2.96250
C          1.56952       -0.00149        3.91405
H          0.89129        1.31637        2.31185
H         -0.00934       -0.20565        2.43499
C          2.53994       -2.19269        3.13081
H          2.60906       -2.44419        0.96856
H          0.95554       -2.36604        1.62866
H          4.83983       -2.50132       -2.69076
C          2.94624       -3.50456       -3.03652
H          0.93243       -4.28640       -3.15988
C         -0.74698       -3.76001       -0.78515
C         -1.26617       -2.52200       -2.82486
H          0.03189        2.90996       -3.94936
C          2.13006        3.21542       -3.42877
C          0.15075        3.97303       -2.04615
H          4.05623        3.37828       -2.41809
C          2.50489        4.25300       -1.15658
H          0.67156        4.70997       -0.06036
H          4.91921        0.35780        3.01864
C          3.96513       -1.59564        3.22082
C          2.99088        0.60032        4.01165
C          1.62815       -1.52241        4.18452
H          0.90540        0.48541        4.64538
H          2.57943       -3.27915        3.30543
H          3.36900       -4.27775       -3.67908
H         -1.80851       -3.68985       -0.50706
H         -0.13622       -3.73243        0.12678
H         -0.57410       -4.71511       -1.31508
H         -1.17164       -3.41950       -3.46342
H         -0.99680       -1.63174       -3.40806
H         -2.31079       -2.43008       -2.49345
H          2.19518        4.20742       -3.90448
H          2.49231        2.46798       -4.15358
H         -0.89496        3.75687       -1.77272
H          0.18112        4.97131       -2.51168
H          3.13268        4.24709       -0.25028
H          2.58215        5.25255       -1.61422
H          4.38726       -1.78884        4.22010
H          4.62085       -2.07744        2.47705
H          2.95119        1.68760        3.83282
H          3.39734        0.43871        5.02296
H          0.61415       -1.95326        4.13268
H          2.02361       -1.71046        5.19590
H         -2.04996        4.44761        2.77105

Sum of electronic and zero-point Energies= -1864.662515
Sum of electronic and thermal Enthalpies =  -1864.626372
Sum of electronic and thermal Free Energies =  -1864.728970


12
PhI
C          0.60117       -0.00000        0.00000
C          1.27908        1.22631       -0.00000
H          0.73435        2.16902       -0.00000
I         -1.58309        0.00000        0.00000
C          1.27909       -1.22631        0.00000
H          0.73435       -2.16903        0.00000
C          2.68513       -1.21470       -0.00000
H          3.22311       -2.16373       -0.00000
C          3.38867        0.00000        0.00000
C          2.68512        1.21471        0.00000
H          3.22310        2.16374        0.00000
H          4.47918        0.00000        0.00000

Sum of electronic and zero-point Energies= -242.840295
Sum of electronic and thermal Enthalpies =  -242.833299
Sum of electronic and thermal Free Energies =  -242.872207


21
B
C          3.37311        1.70976       -0.02798
C         -0.89294        1.42704       -0.00886
C         -1.74233        2.53724       -0.17379
C         -3.12929        2.35038       -0.16041
C         -3.64699        1.05973        0.01005
C         -2.74760       -0.00271        0.15187
N         -1.41257        0.18270        0.14347
H         -1.32824        3.53036       -0.32803
H         -3.79391        3.20411       -0.28858
H         -4.71881        0.87004        0.02956
H         -3.08623       -1.02921        0.28022
C          0.59812        1.56489       -0.00325
C          1.23031        2.80590        0.19922
C          2.62808        2.87677        0.18626
C          2.68418        0.50554       -0.20576
N          1.33713        0.44149       -0.19004
H          0.64231        3.70100        0.38529
H          3.12614        3.83213        0.34821
H          4.46151        1.72085       -0.05189
H          3.20523       -0.43614       -0.36796
Au         0.15053       -1.52873        0.00652

Sum of electronic and zero-point Energies= -630.790083
Sum of electronic and thermal Enthalpies =  -630.778139
Sum of electronic and thermal Free Energies =  -630.829932


33
B-I
C          4.57536       -1.68714        0.81200
C          2.22898        1.72587       -0.24739
C          2.80007        2.86267       -0.85248
C          1.96140        3.92601       -1.21063
C          0.58554        3.82558       -0.96170
C          0.10207        2.65484       -0.35802
N          0.90253        1.63654       -0.00422
H          3.86706        2.90510       -1.06196
H          2.37846        4.81319       -1.68698
H         -0.10008        4.62908       -1.22805
H         -0.95828        2.52695       -0.13875
C          3.06165        0.54802        0.13212
C          4.43023        0.68811        0.42437
C          5.19433       -0.43139        0.76481
C          3.21309       -1.77003        0.52248
N          2.46882       -0.68280        0.19292
H          4.88084        1.67740        0.40296
H          6.25333       -0.32193        0.99641
H          5.12588       -2.59041        1.06817
H          2.68237       -2.71872        0.54279
Au         0.35979       -0.95773       -0.10176
C         -2.79145        0.37376        0.36612
C         -3.63196        1.17807       -0.40591
C         -2.26170        0.76940        1.59819
C         -3.96115        2.45069        0.09784
C         -2.60494        2.04538        2.07787
C         -3.45142        2.88222        1.33219
H         -4.01533        0.84185       -1.36768
H         -1.58798        0.12128        2.15509
H         -4.61509        3.09824       -0.48700
I         -2.20238       -1.59436       -0.41079
H         -2.19884        2.37972        3.03296
H         -3.70991        3.87126        1.71073

Sum of electronic and zero-point Energies= -873.677314
Sum of electronic and thermal Enthalpies =  -873.657719
Sum of electronic and thermal Free Energies =  -873.728011
   
33
B-pi
C         -3.98160       -2.53626       -0.99943
C         -2.68743        1.34058        0.23627
C         -3.52204        2.45135        0.45495
C         -2.95307        3.66552        0.85839
C         -1.56548        3.75337        1.03268
C         -0.79466        2.61004        0.79374
N         -1.34482        1.44303        0.41042
H         -4.59654        2.38008        0.30898
H         -3.59010        4.53236        1.03136
H         -1.08521        4.67971        1.34300
H          0.28920        2.60983        0.90463
C         -3.19571        0.00567       -0.19430
C         -4.56291       -0.27716       -0.36304
C         -4.95684       -1.55739       -0.76904
C         -2.63983       -2.19153       -0.81081
N         -2.26041       -0.95725       -0.41969
H         -5.31498        0.48474       -0.17598
H         -6.01442       -1.78488       -0.89896
H         -4.24464       -3.54455       -1.31399
H         -1.83386       -2.90638       -0.96792
Au        -0.09205       -0.45477       -0.01764
C          1.90214       -2.93553        1.81267
C          1.66793       -2.98306        0.44978
C          2.20912       -1.70086        2.45495
H          1.47907       -3.92766       -0.05987
H          2.39717       -1.68586        3.52891
C          1.70732       -1.77795       -0.33699
C          2.31368       -0.51908        1.73914
H          2.58812        0.41426        2.22668
C          2.04650       -0.52950        0.32181
I          3.07230        1.05817       -0.85911
H          1.79715       -1.86447       -1.42158
H          1.88300       -3.85262        2.40128

Sum of electronic and zero-point Energies= -873.685200
Sum of electronic and thermal Enthalpies =  -873.665700
Sum of electronic and thermal Free Energies =  -873.736192


33
B-OA
C         -3.67398       -2.54284        0.01827
C         -2.41285        1.52098        0.00035
C         -3.25077        2.64721       -0.00927
C         -2.69378        3.93066        0.00378
C         -1.30174        4.07535        0.02929
C         -0.50908        2.92581        0.03688
N         -1.05335        1.69012        0.01979
H         -4.33001        2.52370       -0.02624
H         -3.34417        4.80421       -0.00467
H         -0.82484        5.05314        0.04259
H          0.57647        2.96892        0.05522
C         -2.91535        0.12779       -0.00347
C         -4.27915       -0.20278       -0.02847
C         -4.65993       -1.54991       -0.01852
C         -2.33139       -2.15198        0.03672
N         -1.96674       -0.85474        0.02416
H         -5.03726        0.57511       -0.05427
H         -5.71633       -1.81449       -0.03788
H         -3.92686       -3.60116        0.03007
H         -1.51711       -2.87392        0.06008
Au         0.10933       -0.10487        0.01095
C          1.91164        0.85560       -0.00495
C          2.53919        1.14740        1.21502
C          2.42281        1.31413       -1.22805
C          3.68924        1.95804        1.20660
C          3.57396        2.12353       -1.21818
C          4.20417        2.44516       -0.00546
H          2.14206        0.75974        2.15263
H          1.93302        1.05989       -2.16784
H          4.18114        2.19592        2.15092
I          1.46066       -2.38714       -0.02617
H          3.97459        2.49231       -2.16343
H          5.09982        3.06730       -0.00560

Sum of electronic and zero-point Energies= -873.709089
Sum of electronic and thermal Enthalpies =  -873.689957
Sum of electronic and thermal Free Energies =  -873.758825


33       
TS2
C         -3.00155       -3.38544        0.67635
C         -2.94238        0.78667       -0.24957
C         -4.08592        1.60656       -0.29637
C         -3.93516        2.96460       -0.60460
C         -2.65434        3.47877       -0.84906
C         -1.56301        2.60363       -0.76270
N         -1.71151        1.30228       -0.47587
H         -5.07204        1.20287       -0.07994
H         -4.81042        3.61244       -0.64528
H         -2.49854        4.52829       -1.09407
H         -0.53829        2.93985       -0.92597
C         -3.00474       -0.67186        0.06081
C         -4.21524       -1.38823        0.06549
C         -4.21493       -2.75135        0.37874
C         -1.82975       -2.62660        0.63575
N         -1.82955       -1.30693        0.33640
H         -5.14741       -0.89000       -0.18900
H         -5.15060       -3.30935        0.38299
H         -2.95276       -4.44331        0.92772
H         -0.85442       -3.06381        0.84198
Au         0.09275       -0.23119        0.13670
C          1.99119        0.75010        0.20699
C          2.19760        0.94828        1.60133
C          2.04875        1.83558       -0.71051
C          2.31411        2.26330        2.07792
C          2.18307        3.13003       -0.20248
C          2.31176        3.34607        1.18474
H          2.24402        0.09563        2.27558
H          1.95061        1.65033       -1.77784
H          2.43549        2.43178        3.14824
I          2.71007       -1.36101       -0.61575
H          2.19320        3.97360       -0.89339
H          2.43102        4.36099        1.56385

Sum of electronic and zero-point Energies= -873.669803
Sum of electronic and thermal Enthalpies =  -873.650761
Sum of electronic and thermal Free Energies =  -873.719614


81
C
Au        -0.07886        0.87756       -1.23289
P          1.86036        0.17086       -0.15033
P         -1.84413       -0.03880       -0.05956
N          3.30929       -0.61160       -0.55301
N          2.54624        1.28115        0.89377
B          0.16273       -0.55266        2.34896
H          0.15815        0.61666        2.53127
B          1.65742       -1.55306        2.47270
H          2.66351       -1.00243        2.78375
B          1.62203       -2.73613        1.12580
H          2.60349       -3.00767        0.51882
B          1.16460       -3.24388        2.77726
H          1.86421       -3.98055        3.40302
B         -0.61769       -3.29650        2.87280
H         -1.20130       -4.07335        3.56564
B         -1.28029       -2.82208        1.28403
H         -2.30303       -3.15481        0.78254
B         -1.24551       -1.63980        2.63136
H         -2.24369       -1.15931        3.05730
B          0.10950       -2.43284        0.19779
H          0.04233       -2.44251       -0.98807
B          0.26996       -1.88159        3.54595
H          0.32674       -1.64087        4.71253
B          0.20948       -3.80068        1.35271
H          0.22024       -4.92583        0.95743
C          0.99520       -1.15857        0.95650
C         -0.77498       -1.21059        1.05109
C          4.43030        0.32621       -0.29118
H          4.58580        1.01694       -1.13797
H          5.35035       -0.24917       -0.12564
C          4.01745        1.10092        0.97518
H          4.27476        0.53182        1.88115
H          4.50872        2.08093        1.01084
C          3.31797       -1.46107       -1.77630
H          2.41162       -2.08199       -1.70061
C          4.53705       -2.38965       -1.74666
H          5.46954       -1.81549       -1.85232
H          4.47864       -3.10104       -2.58284
H          4.57314       -2.95289       -0.80317
C          3.25059       -0.63227       -3.07121
H          2.35979        0.01721       -3.07070
H          3.19389       -1.30026       -3.94315
H          4.14523       -0.00122       -3.17929
C          1.89507        2.59312        1.12838
H          0.81385        2.38852        1.14357
C          2.29241        3.13852        2.50419
H          2.05908        2.40901        3.29297
H          1.74424        4.07026        2.70541
H          3.36878        3.36304        2.53956
C          2.18719        3.58005       -0.01197
H          3.26663        3.78313       -0.08138
H          1.66536        4.53348        0.16083
H          1.84371        3.16021       -0.97134
N         -2.84578        0.75909        1.04403
C         -4.25670        0.57756        0.61506
H         -4.55443        1.35123       -0.11275
H         -4.91393        0.63599        1.49231
C         -4.30446       -0.82120       -0.02953
H         -4.40343       -1.59978        0.74164
H         -5.13859       -0.90363       -0.73495
C         -2.96983       -1.27397       -2.21556
H         -1.90484       -1.42494       -2.45146
C         -3.72079       -2.57250       -2.52994
H         -3.31351       -3.40868       -1.94384
H         -3.62235       -2.80518       -3.60006
H         -4.79249       -2.47221       -2.30207
C         -3.48999       -0.07723       -3.02721
H         -4.53949        0.13537       -2.77374
H         -3.43196       -0.29024       -4.10528
H         -2.88498        0.81852       -2.81283
C         -2.39855        2.08071        1.56827
H         -1.33747        1.94957        1.82186
C         -3.16081        2.40571        2.85761
H         -4.22863        2.57018        2.65036
H         -2.75577        3.32531        3.30368
H         -3.06450        1.58512        3.58289
C         -2.51015        3.20717        0.52634
H         -1.93850        2.95840       -0.38292
H         -2.10352        4.13973        0.94465
H         -3.55836        3.38620        0.24572
N         -3.01736       -1.00328       -0.75222

Sum of electronic and zero-point Energies= -1998.568583
Sum of electronic and thermal Enthalpies =  -1998.529467
Sum of electronic and thermal Free Energies =  -1998.635855


93
C-I
Au        -0.28233       -0.69110        0.04082
P          2.01884       -1.02961       -0.07680
P         -0.33276        1.67003        0.03642
N          2.94839       -1.46312        1.27048
N          2.75004       -2.03755       -1.21512
B          2.07720        1.39636       -1.98097
H          1.32292        0.74458       -2.62619
B          3.81337        0.97269       -1.74757
H          4.23418        0.01608       -2.31069
B          4.20926        1.27097       -0.02722
H          4.89762        0.51835        0.58096
B          4.68368        2.45880       -1.27374
H          5.83138        2.60979       -1.56464
B          3.50936        3.80610       -1.23824
H          3.81183        4.92981       -1.50339
B          2.30054        3.45748        0.03234
H          1.66488        4.22451        0.67929
B          1.90675        3.16242       -1.69136
H          1.01212        3.73344       -2.21984
B          2.71989        1.87284        0.77381
H          2.37581        1.52588        1.85058
B          3.36500        2.52723       -2.50029
H          3.56032        2.73028       -3.65950
B          4.00977        3.01642        0.30115
H          4.66392        3.56539        1.13405
C          2.66047        0.72121       -0.50636
C          1.52151        2.02842       -0.46832
C          3.83871       -2.59643        0.92112
H          3.38321       -3.55770        1.20906
H          4.80290       -2.48766        1.43705
C          4.02735       -2.51564       -0.61136
H          4.81603       -1.79079       -0.85700
H          4.29393       -3.49070       -1.03351
C          2.31690       -1.39934        2.61480
H          1.72622       -0.47091        2.61760
C          3.40152       -1.27967        3.69063
H          4.00858       -2.19633        3.73567
H          2.93523       -1.13200        4.67560
H          4.06425       -0.42864        3.47769
C          1.35680       -2.57261        2.87731
H          0.58446       -2.61656        2.09421
H          0.85916       -2.43909        3.84958
H          1.89514       -3.53147        2.89852
C          1.85011       -3.01777       -1.90221
H          0.95704       -2.43787       -2.18342
C          2.52133       -3.52088       -3.18455
H          2.80867       -2.67777       -3.82917
H          1.82370       -4.16917       -3.73480
H          3.42142       -4.11163       -2.95595
C          1.41436       -4.17008       -0.98171
H          2.28517       -4.76378       -0.66605
H          0.71853       -4.83687       -1.51310
H          0.90907       -3.77899       -0.08558
N         -1.14623        2.78063       -0.94787
C         -2.01790        3.65298       -0.12718
H         -3.01838        3.20868        0.00599
H         -2.11997        4.63025       -0.61601
C         -1.29651        3.78560        1.22400
H         -0.51769        4.56404        1.18337
H         -2.00234        4.02247        2.03044
C         -0.26870        2.00423        2.80095
H          0.34060        1.10306        2.63361
C          0.60313        3.06720        3.48618
H          1.45247        3.35252        2.85301
H          0.98527        2.67339        4.43922
H          0.01016        3.96805        3.70377
C         -1.48062        1.62281        3.66547
H         -2.16320        2.47924        3.77340
H         -1.14629        1.32426        4.67049
H         -2.03447        0.78633        3.21772
C         -1.54634        2.39136       -2.32473
H         -0.64979        1.94063       -2.77452
C         -1.89825        3.64505       -3.13455
H         -2.82613        4.10513       -2.76361
H         -2.05381        3.36640       -4.18628
H         -1.08785        4.38610       -3.07985
C         -2.68312        1.35531       -2.34146
H         -2.37355        0.43650       -1.82379
H         -2.94383        1.10171       -3.38021
H         -3.57949        1.74841       -1.84158
N         -0.70856        2.45095        1.46133
C         -3.98099       -0.95252        0.03130
C         -3.69951        0.19117        0.77981
H         -2.73100        0.32728        1.25465
I         -2.42278       -2.48716       -0.12768
C         -5.19458       -1.14564       -0.63328
H         -5.38584       -2.04355       -1.21896
C         -6.16876       -0.13433       -0.53222
H         -7.12019       -0.26224       -1.04962
C         -5.92020        1.02424        0.22015
H         -6.68256        1.80016        0.29316
C         -4.68931        1.18339        0.87679
H         -4.48351        2.08011        1.46184

Sum of electronic and zero-point Energies =   -2241.440954
Sum of electronic and thermal Enthalpies =  -2241.394194
Sum of electronic and thermal Free Energies =  -2241.517945
   

93
C-pi
Au         0.54245       -0.07425       -0.41057
P         -1.00933       -1.80823       -0.12937
P         -0.63844        1.78644        0.34681
N         -1.60917       -3.00356       -1.17337
N         -0.87407       -2.79267        1.21935
B         -2.76222       -0.06988        1.73528
H         -1.90675       -0.28793        2.52531
B         -3.87297       -1.33113        1.08465
H         -3.77498       -2.43393        1.51366
B         -4.05859       -1.03349       -0.67453
H         -4.09044       -1.93051       -1.44908
B         -5.33393       -0.51135        0.46023
H         -6.39478       -1.05827        0.47393
B         -5.14932        1.24163        0.74383
H         -6.07600        1.96289        0.95861
B         -3.75515        1.81508       -0.21235
H         -3.57516        2.89645       -0.66178
B         -3.57766        1.51806        1.54258
H         -3.27260        2.39257        2.28483
B         -3.04846        0.40055       -1.07529
H         -2.36797        0.48716       -2.04509
B         -4.53414        0.07124        1.96731
H         -5.01427       -0.05424        3.05189
B         -4.82391        0.56304       -0.89440
H         -5.51254        0.78764       -1.84238
C         -2.58711       -0.72943        0.14640
C         -2.40496        0.98502        0.41518
C         -1.30906       -4.33702       -0.59793
H         -0.29440       -4.67775       -0.86763
H         -2.04288       -5.06526       -0.96735
C         -1.42999       -4.14002        0.92357
H         -2.48449       -4.18069        1.23157
H         -0.86561       -4.90196        1.47202
C         -1.50884       -2.77968       -2.63843
H         -1.80108       -1.72921       -2.79534
C         -2.51658       -3.67589       -3.36800
H         -2.24063       -4.73584       -3.26290
H         -2.52242       -3.43056       -4.43981
H         -3.52834       -3.53224       -2.96350
C         -0.07519       -2.98054       -3.16078
H          0.62587       -2.33923       -2.60792
H         -0.02079       -2.72583       -4.22942
H          0.23749       -4.02875       -3.04291
C          0.25701       -2.62529        2.16879
H          0.50896       -1.55346        2.14871
C         -0.19918       -2.98599        3.58738
H         -1.06870       -2.38065        3.88077
H          0.61935       -2.80675        4.29998
H         -0.47608       -4.04943        3.64679
C          1.49335       -3.42362        1.72793
H          1.28650       -4.50408        1.73678
H          2.33226       -3.23189        2.41287
H          1.79755       -3.12733        0.71378
N         -0.51189        2.37872        1.92739
C         -0.53370        3.86324        1.91514
H          0.49152        4.26899        1.92862
H         -1.08167        4.23481        2.79146
C         -1.24336        4.26850        0.60433
H         -2.33764        4.23822        0.72303
H         -0.94072        5.27245        0.28632
C         -0.53382        3.54964       -1.81694
H         -0.02561        2.65083       -2.19942
C         -1.82474        3.76945       -2.61914
H         -2.45666        2.87198       -2.60182
H         -1.57571        4.00803       -3.66453
H         -2.39804        4.61115       -2.20232
C          0.42917        4.73833       -1.96009
H         -0.05151        5.67824       -1.64977
H          0.72070        4.84587       -3.01455
H          1.33338        4.58399       -1.35516
C          0.38661        1.66244        2.86984
H          0.19231        0.59180        2.70360
C         -0.00554        1.99715        4.31293
H          0.17837        3.05990        4.53127
H          0.59860        1.39717        5.00887
H         -1.06970        1.78103        4.48555
C          1.87437        1.93349        2.58906
H          2.11795        1.68812        1.54452
H          2.50143        1.31284        3.24557
H          2.12584        2.98866        2.77315
N         -0.79340        3.26883       -0.38835
C          3.33250        0.28040       -0.98315
C          2.64709       -0.48115       -1.95946
H          2.61058       -1.56654       -1.89619
I          4.19318       -0.74282        0.72059
C          3.51136        1.66740       -1.12440
H          4.04462        2.23716       -0.36592
C          2.99459        2.30153       -2.26329
H          3.13153        3.37589       -2.37884
C          2.29343        1.57153       -3.23987
C          2.12721        0.18868       -3.09643
H          1.59887       -0.39643       -3.84874
H          1.89297        2.07972       -4.11655

Sum of electronic and zero-point Energies =   -2241.444114
Sum of electronic and thermal Enthalpies =  -2241.396992
Sum of electronic and thermal Free Energies =  -2241.521863


93  
C-OA
Au        -0.72190       -0.55317       -0.11826
P          1.60990       -0.91063        0.29155
P         -0.46743        1.75671       -0.32598
N          1.92815       -1.55392        1.79860
N          2.61274       -1.91473       -0.55581
B          2.58964        1.57299       -1.17179
H          2.25729        0.93373       -2.10926
B          3.99009        1.12522       -0.14217
H          4.63432        0.18533       -0.46477
B          3.51993        1.33339        1.57043
H          3.85827        0.53495        2.37827
B          4.50752        2.57692        0.75186
H          5.65342        2.73210        1.04342
B          3.43370        3.92917        0.28344
H          3.79844        5.06375        0.24335
B          1.78123        3.53077        0.81705
H          0.89450        4.26710        1.09236
B          2.24678        3.31553       -0.90630
H          1.67446        3.91278       -1.75624
B          1.83043        1.91513        1.61797
H          0.99536        1.51778        2.35641
B          3.93332        2.71821       -0.95258
H          4.65241        2.97599       -1.86732
B          3.16596        3.06823        1.84806
H          3.33967        3.57581        2.91215
C          2.37661        0.84346        0.37763
C          1.38227        2.10036       -0.04364
C          2.82668       -2.72751        1.69364
H          2.24306       -3.66082        1.67686
H          3.51505       -2.74247        2.54908
C          3.59103       -2.54006        0.36819
H          4.46715       -1.88693        0.50504
H          3.91313       -3.50311       -0.04217
C          1.01865       -1.37169        2.95988
H          0.32118       -0.56811        2.67718
C          1.82104       -0.91109        4.18286
H          2.57026       -1.66942        4.45552
H          1.14625       -0.77421        5.04100
H          2.33717        0.03581        3.97814
C          0.19806       -2.63659        3.25010
H         -0.35654       -2.95943        2.35909
H         -0.51623       -2.42738        4.05972
H          0.84874       -3.46047        3.57760
C          2.65390       -2.09702       -2.02786
H          1.78818       -1.54242       -2.42053
C          3.94176       -1.53114       -2.64425
H          4.03118       -0.45208       -2.47781
H          3.94195       -1.72425       -3.72728
H          4.82203       -2.02928       -2.21041
C          2.48267       -3.58335       -2.38059
H          3.35551       -4.16747       -2.05320
H          2.39993       -3.68850       -3.47211
H          1.57863       -3.99280       -1.91179
N         -0.81061        2.51627       -1.76830
C         -1.95701        3.44504       -1.58956
H         -2.91177        2.93941       -1.79699
H         -1.83079        4.29440       -2.27033
C         -1.87212        3.89931       -0.12275
H         -1.15031        4.72211       -0.00476
H         -2.85308        4.20904        0.25232
C         -1.79476        2.43686        2.03869
H         -1.42243        1.42291        2.24976
C         -1.14173        3.44292        2.99656
H         -0.04834        3.39654        2.95800
H         -1.46989        3.23030        4.02495
H         -1.46107        4.46488        2.74227
C         -3.32231        2.44763        2.19761
H         -3.71282        3.47389        2.13271
H         -3.57864        2.05726        3.19250
H         -3.80751        1.82762        1.43713
C         -0.46521        1.95152       -3.10123
H          0.51810        1.48159       -2.98243
C         -0.32256        3.08556       -4.12317
H         -1.29364        3.55860       -4.32860
H          0.05887        2.66842       -5.06538
H          0.38055        3.84960       -3.76304
C         -1.46914        0.88215       -3.55400
H         -1.51806        0.05726       -2.82752
H         -1.15641        0.47249       -4.52573
H         -2.47316        1.31568       -3.67062
N         -1.41659        2.70356        0.62774
C         -2.81284       -0.34567        0.12321
C         -3.34090       -0.90606        1.30326
H         -2.69264       -1.42546        2.00956
I         -1.15200       -3.26277       -0.62264
C         -3.66621        0.29718       -0.78554
H         -3.27190        0.73160       -1.69957
C         -5.04556        0.38129       -0.51769
H         -5.70102        0.88195       -1.23257
C         -5.57299       -0.17038        0.65961
H         -6.64171       -0.10276        0.86667
C         -4.71770       -0.81180        1.57000
H         -5.11683       -1.24860        2.48698

Sum of electronic and zero-point Energies =  -2241.468996
Sum of electronic and thermal Enthalpies =  -2241.423257
Sum of electronic and thermal Free Energies =  -2241.541875

    
93
TS3
Au        -0.71535       -0.40334        0.01024
P          1.40804       -1.38180        0.35082
P          0.02929        1.80500       -0.42609
N          1.86875       -2.28142        1.70418
N          2.01732       -2.44570       -0.76609
B          2.96589        0.93856       -1.02155
H          2.51038        0.49930       -2.02028
B          4.19190        0.09488       -0.01378
H          4.60895       -0.94679       -0.40220
B          3.73739        0.31936        1.70587
H          3.84796       -0.56708        2.48528
B          5.02470        1.32261        0.98454
H          6.16333        1.17751        1.31156
B          4.33038        2.92142        0.58748
H          4.96578        3.93108        0.62812
B          2.60792        2.91109        1.05789
H          1.93302        3.82952        1.38082
B          3.07056        2.69006       -0.65604
H          2.70534        3.45422       -1.48743
B          2.22476        1.28860        1.73507
H          1.30425        1.06200        2.44924
B          4.55557        1.69658       -0.71451
H          5.34528        1.81877       -1.59991
B          3.79923        2.06334        2.08053
H          4.05528        2.44677        3.18070
C          2.55706        0.16255        0.47115
C          1.88702        1.69696        0.09193
C          2.34731       -3.62216        1.28390
H          1.51875       -4.34907        1.26734
H          3.11983       -3.97110        1.98184
C          2.91612       -3.43471       -0.13411
H          3.95213       -3.06308       -0.09957
H          2.88601       -4.37335       -0.70084
C          1.04980       -2.14604        2.93848
H          0.77012       -1.08243        2.98710
C          1.90704       -2.47837        4.16521
H          2.21035       -3.53590        4.15017
H          1.32609       -2.30446        5.08262
H          2.81026       -1.85252        4.19022
C         -0.23601       -2.98929        2.88442
H         -0.81049       -2.76464        1.97303
H         -0.86451       -2.76963        3.75986
H         -0.00287       -4.06387        2.89518
C          1.81845       -2.34529       -2.22730
H          1.25000       -1.41666       -2.38885
C          3.16219       -2.23806       -2.96134
H          3.74208       -1.38173       -2.59357
H          2.98879       -2.11646       -4.04048
H          3.75204       -3.15477       -2.81159
C          0.97725       -3.52870       -2.72890
H          1.49907       -4.48013       -2.54597
H          0.80596       -3.43720       -3.81214
H          0.00536       -3.55304       -2.21452
N          0.18158        2.35482       -2.02246
C         -0.30705        3.75288       -2.12360
H         -1.34964        3.77615       -2.48071
H          0.32771        4.31861       -2.81862
C         -0.22081        4.33732       -0.69803
H          0.80198        4.67917       -0.47664
H         -0.91897        5.17115       -0.57057
C         -1.38435        3.33929        1.44184
H         -1.78845        2.33326        1.63346
C         -0.53152        3.77235        2.64339
H          0.26903        3.04962        2.84306
H         -1.16986        3.84777        3.53731
H         -0.07755        4.75771        2.46097
C         -2.56660        4.29833        1.23600
H         -2.22170        5.34042        1.16304
H         -3.24014        4.22774        2.10035
H         -3.13203        4.04318        0.32968
C         -0.07572        1.40656       -3.13713
H          0.44305        0.47690       -2.86201
C          0.56330        1.94079       -4.42429
H          0.05721        2.85754       -4.76155
H          0.47210        1.18814       -5.22080
H          1.62800        2.16430       -4.26467
C         -1.56962        1.08429       -3.31649
H         -1.97721        0.64427       -2.39566
H         -1.70207        0.35818       -4.13248
H         -2.14580        1.98803       -3.56438
N         -0.60290        3.21435        0.18842
C         -3.02596       -0.28070        0.49217
C         -3.00941       -0.47699        1.88830
H         -2.46337       -1.30756        2.32928
I         -2.70331       -2.32625       -0.80558
C         -3.80490        0.72047       -0.11749
H         -3.84244        0.81449       -1.20083
C         -4.50235        1.60672        0.71060
H         -5.08856        2.40570        0.25633
C         -4.44624        1.47837        2.11296
C         -3.70049        0.44556        2.69621
H         -3.67250        0.32373        3.77969
H         -5.00057        2.17368        2.74278

Sum of electronic and zero-point Energies=  -2241.426608
Sum of electronic and thermal Enthalpies =  -2241.380419
Sum of electronic and thermal Free Energies = -2241.501349


69
D
Pd        -0.00132       -0.00653       -0.01849
P          2.26941        0.00001       -0.00628
P         -2.27389       -0.00513       -0.00624
C         -3.03709       -1.62900        0.43354
C         -2.32304       -2.45300        1.33036
C         -4.27554       -2.06907       -0.07622
C         -2.84872       -3.69221        1.72385
C         -4.79501       -3.31472        0.31320
C         -4.08523       -4.12554        1.21455
H         -1.35233       -2.11653        1.70356
H         -4.82737       -1.44524       -0.78043
H         -2.29022       -4.32298        2.41732
H         -5.75212       -3.65127       -0.08847
H         -4.49004       -5.09368        1.51327
C         -3.02995        1.18402        1.18980
C         -4.26695        0.96191        1.82808
C         -2.31500        2.37145        1.45502
C         -4.78415        1.92107        2.71441
C         -2.83810        3.33139        2.33384
C         -4.07321        3.10658        2.96594
H         -4.81957        0.04117        1.63749
H         -1.34588        2.52599        0.97380
H         -5.74000        1.74133        3.20916
H         -2.27830        4.24673        2.53262
H         -4.47605        3.84856        3.65692
C         -3.05456        0.43503       -1.62250
C         -2.34883        0.09076       -2.79560
C         -4.30030        1.08565       -1.72897
C         -2.89037        0.37779       -4.05730
C         -4.83614        1.37916       -2.99374
C         -4.13502        1.02299       -4.15789
H         -1.37114       -0.38979       -2.70672
H         -4.84530        1.36750       -0.82743
H         -2.33759        0.10869       -4.95877
H         -5.79890        1.88717       -3.06846
H         -4.55240        1.25507       -5.13888
C          3.02340        1.35812        0.99500
C          4.26297        1.95331        0.68479
C          2.30203        1.80311        2.12358
C          4.77684        2.97516        1.50000
C          2.82199        2.81775        2.94060
C          4.05990        3.40599        2.62877
H          4.81929        1.62364       -0.19322
H          1.33019        1.35380        2.34384
H          5.73477        3.43523        1.25209
H          2.25798        3.15566        3.81139
H          4.46019        4.20211        3.25835
C          3.03851       -1.53666        0.67580
C          2.34517       -2.74912        0.47269
C          4.26421       -1.54749        1.37207
C          2.87864       -3.95719        0.94501
C          4.79193       -2.75792        1.85104
C          4.10353       -3.96321        1.63460
H          1.38372       -2.73185       -0.04686
H          4.80012       -0.61370        1.54485
H          2.33586       -4.88977        0.78272
H          5.73962       -2.75816        2.39193
H          4.51491       -4.90154        2.00963
C          3.05233        0.18400       -1.67026
C          2.34955        0.93591       -2.63623
C          4.29992       -0.38025       -2.00436
C          2.89713        1.13617       -3.91218
C          4.84145       -0.18533       -3.28562
C          4.14344        0.57467       -4.23891
H          1.37107        1.34978       -2.37975
H          4.84299       -0.97288       -1.26749
H          2.34758        1.71943       -4.65278
H          5.80654       -0.62749       -3.53808
H          4.56569        0.72233       -5.23401

Sum of electronic and zero-point Energies= -2199.329460
Sum of electronic and thermal Enthalpies =  -2199.292025
Sum of electronic and thermal Free Energies =  -2199.407006


81
D-I
C          4.04353       -2.35006        3.37062
C          4.79886       -2.17005        2.19951
C          4.33261       -1.32047        1.18288
C          3.10156       -0.65044        1.32790
C          2.34581       -0.84174        2.50301
C          2.81663       -1.68175        3.52255
H          4.40471       -3.01562        4.15623
H          5.74939       -2.69176        2.07548
H          4.92129       -1.18483        0.27512
H          1.37343       -0.35058        2.59002
H          2.21899       -1.83105        4.42311
C          4.63644        4.53604        0.52969
C          5.01514        3.45085        1.33492
C          4.37797        2.20544        1.19260
C          3.34336        2.03857        0.25066
C          2.96252        3.13898       -0.55063
C          3.61049        4.37479       -0.42015
H          5.13307        5.50104        0.64112
H          5.81008        3.56802        2.07349
H          4.68658        1.36514        1.81450
H          2.15047        3.02404       -1.27250
H          3.31105        5.21314       -1.05139
C          4.07089       -1.27997       -3.97030
C          4.87324       -0.40844       -3.21402
C          4.39086        0.13040       -2.01030
C          3.09858       -0.19900       -1.55104
C          2.29655       -1.06877       -2.32014
C          2.78122       -1.60991       -3.52054
H          4.44697       -1.69288       -4.90768
H          5.87408       -0.14572       -3.56099
H          5.01561        0.81016       -1.42969
H          1.28886       -1.30449       -1.97446
H          2.14624       -2.27648       -4.10678
P          2.38630        0.46125        0.03034
C         -5.50909       -0.81293        1.90106
C         -5.33500       -1.78419        0.90087
C         -4.06587       -1.99946        0.33920
C         -2.96241       -1.23497        0.76689
C         -3.14716       -0.25798        1.76675
C         -4.41083       -0.05358        2.33858
H         -6.49738       -0.64247        2.33076
H         -6.18679       -2.37314        0.55628
H         -3.93676       -2.75330       -0.43800
H         -2.29801        0.35933        2.06851
H         -4.54270        0.71143        3.10488
C          0.65828       -5.03221        2.28272
C         -0.66118       -4.66775        2.59228
C         -1.27442       -3.59125        1.92702
C         -0.56315       -2.85974        0.95551
C          0.76807       -3.22599        0.65838
C          1.37012       -4.31126        1.30700
H          1.13209       -5.86757        2.80062
H         -1.21955       -5.22224        3.34868
H         -2.30442       -3.32400        2.16406
H          1.33530       -2.64187       -0.06665
H          2.40005       -4.57934        1.06801
C         -1.87439       -2.98334       -4.28798
C         -1.98024       -3.88169       -3.21236
C         -1.80883       -3.42785       -1.89467
C         -1.53243       -2.06856       -1.64093
C         -1.41805       -1.17528       -2.72725
C         -1.59293       -1.62835       -4.04401
H         -2.00195       -3.33950       -5.31137
H         -2.19231       -4.93569       -3.39905
H         -1.88059       -4.12961       -1.06303
H         -1.16519       -0.13120       -2.52824
H         -1.49659       -0.92872       -4.87585
P         -1.25611       -1.39028        0.06016
Pd         0.10816        0.41350        0.05735
C         -3.14144        2.71058       -0.09628
I         -0.98738        3.05495        0.13514
C         -3.55004        1.62284       -0.87399
H         -2.81601        0.96930       -1.34307
C         -5.86246        2.18911       -0.35594
C         -4.92549        1.36888       -1.00404
H         -5.25468        0.51704       -1.59944
C         -4.05280        3.54601        0.55948
C         -5.42648        3.27273        0.42298
H         -3.71266        4.38402        1.16717
H         -6.14940        3.91116        0.93316
H         -6.92856        1.98059       -0.45206

Sum of electronic and zero-point Energies= -2442.184990
Sum of electronic and thermal Enthalpies =  -2442.139776
Sum of electronic and thermal Free Energies =  -2442.270038


81
D-pi
C          3.53410        2.11298       -3.59117
C          4.34175        2.14963       -2.44208
C          3.96519        1.44004       -1.29144
C          2.77210        0.69225       -1.28066
C          1.96417        0.66111       -2.43619
C          2.34565        1.36478       -3.58759
H          3.82479        2.67247       -4.48147
H          5.26336        2.73372       -2.43913
H          4.59214        1.48329       -0.40112
H          1.02502        0.10421       -2.41467
H          1.70758        1.34295       -4.47192
C          4.45699       -4.33500        0.03826
C          4.31773       -3.57350       -1.13248
C          3.69414       -2.31587       -1.08914
C          3.20286       -1.80729        0.12947
C          3.34384       -2.57872        1.30417
C          3.97104       -3.83078        1.25869
H          4.94160       -5.31171        0.00365
H          4.69445       -3.95525       -2.08272
H          3.58561       -1.73324       -2.00393
H          2.96065       -2.19971        2.25274
H          4.08033       -4.41361        2.17470
C          3.77657        2.04536        3.90960
C          4.67454        1.28263        3.14204
C          4.21777        0.56959        2.02350
C          2.85501        0.61924        1.65809
C          1.95850        1.37155        2.44337
C          2.41732        2.08684        3.56070
H          4.13540        2.59688        4.77987
H          5.72987        1.24094        3.41571
H          4.91442       -0.03201        1.43977
H          0.90221        1.39147        2.18088
H          1.71060        2.66460        4.15800
P          2.18629       -0.26796        0.18447
C         -5.46590        0.76752       -2.16390
C         -5.37204        1.41292       -0.91977
C         -4.12118        1.59482       -0.30835
C         -2.95152        1.12032       -0.93409
C         -3.05311        0.46642       -2.18116
C         -4.30170        0.29945       -2.79710
H         -6.43917        0.62848       -2.63663
H         -6.27242        1.77913       -0.42403
H         -4.05710        2.09920        0.65548
H         -2.15454        0.08050       -2.66317
H         -4.36610       -0.20455       -3.76265
C          0.94559        4.62636       -2.50667
C         -0.25426        4.11375       -3.02230
C         -0.96326        3.12489       -2.32018
C         -0.47202        2.63145       -1.09573
C          0.73451        3.15514       -0.58239
C          1.43387        4.14802       -1.27878
H          1.49665        5.39143       -3.05529
H         -0.64631        4.48399       -3.97097
H         -1.89774        2.74292       -2.72926
H          1.13038        2.78399        0.36134
H          2.36692        4.53661       -0.86945
C         -2.01868        2.93048        4.10839
C         -1.92824        3.82661        3.02962
C         -1.71768        3.34521        1.72788
C         -1.58711        1.96072        1.49891
C         -1.67853        1.06560        2.58551
C         -1.89750        1.54843        3.88430
H         -2.17894        3.30802        5.11936
H         -2.02148        4.90014        3.20077
H         -1.64302        4.04306        0.89380
H         -1.56220       -0.00420        2.40405
H         -1.96176        0.84835        4.71853
P         -1.27716        1.24543       -0.17214
Pd        -0.09999       -0.75382        0.00526
C         -1.39401       -2.38826       -0.36367
I         -3.30613       -2.34894        1.01850
C         -1.71315       -2.61110       -1.74333
H         -2.62402       -2.18615       -2.15978
C          0.33325       -3.94071       -1.99349
C         -0.83188       -3.33288       -2.54167
H         -1.05364       -3.44619       -3.60497
C         -0.21480       -3.00344        0.20381
C          0.62148       -3.80121       -0.64362
H         -0.10835       -3.10881        1.28496
H          1.48168       -4.30544       -0.20282
H          0.98265       -4.54008       -2.63297   
   
Sum of electronic and zero-point Energies= -2442.196135
Sum of electronic and thermal Enthalpies =  -2442.151558
Sum of electronic and thermal Free Energies =  -2442.276632


81
D-OA
C                 -1.46467700    2.86214800    4.00504400
 C                 -2.15952000    3.40518400    2.91274300
 C                 -2.29985300    2.67281600    1.72351900
 C                 -1.73317900    1.39019500    1.61637900
 C                 -1.01900400    0.85549900    2.71067600
 C                 -0.89108200    1.58441200    3.90172700
 H                 -1.36078100    3.43542800    4.92723600
 H                 -2.58996300    4.40504900    2.98068400
 H                 -2.82782100    3.11457000    0.88143300
 H                 -0.56137400   -0.13204600    2.62063100
 H                 -0.33903000    1.15801100    4.74051500
 C                 -5.74171700   -2.21230300    1.11189100
 C                 -4.92935400   -1.75285700    2.16113000
 C                 -3.79028700   -0.97994000    1.88769400
 C                 -3.45072700   -0.66194200    0.55728400
 C                 -4.26590900   -1.13190300   -0.49393700
 C                 -5.40725800   -1.89759100   -0.21565000
 H                 -6.62941400   -2.80882500    1.32672900
 H                 -5.18367500   -1.98795900    3.19567000
 H                 -3.17573100   -0.62104300    2.71273700
 H                 -4.01232600   -0.89741400   -1.52694900
 H                 -6.03243000   -2.24963900   -1.03745400
 C                 -3.04936200    2.64820400   -3.66784000
 C                 -3.86588300    2.75993300   -2.52848400
 C                 -3.54866400    2.05084800   -1.36099500
 C                 -2.39107100    1.24477700   -1.31644000
 C                 -1.59905600    1.10929200   -2.47271700
 C                 -1.92292100    1.81075500   -3.64397000
 H                 -3.30117900    3.20030700   -4.57434000
 H                 -4.75470600    3.39180900   -2.55192000
 H                 -4.20570700    2.11313800   -0.49416300
 H                 -0.72160100    0.46501700   -2.44140500
 H                 -1.29479300    1.70392000   -4.52943500
 P                 -1.90197100    0.27156500    0.16119500
 C                  4.99992800    0.08260800    3.01724800
 C                  5.32238000    0.16100800    1.65372300
 C                  4.32265500    0.41006700    0.69976800
 C                  2.98631600    0.57703200    1.10759500
 C                  2.66221800    0.47013600    2.47713200
 C                  3.66569200    0.23989600    3.42720400
 H                  5.78071300   -0.10866600    3.75445900
 H                  6.35392500    0.02554100    1.32585700
 H                  4.58609600    0.45455600   -0.35516400
 H                  1.62511200    0.55772200    2.79796200
 H                  3.40209200    0.16879200    4.48343000
 C                  0.06994800    5.17800100    0.50974800
 C                  0.73343100    4.53475900    1.56581200
 C                  1.20238300    3.22098100    1.41740300
 C                  1.01726400    2.53678700    0.20033600
 C                  0.36668700    3.19640400   -0.86409500
 C                 -0.11217400    4.50353200   -0.70791100
 H                 -0.29760300    6.19763900    0.63335800
 H                  0.88533700    5.05174000    2.51386000
 H                  1.71323700    2.74388500    2.24943500
 H                  0.24371600    2.69628400   -1.82056500
 H                 -0.61886300    4.99140000   -1.54161400
 C                  3.36156500    1.32715400   -4.36685500
 C                  3.80869700    2.15151200   -3.31927600
 C                  3.29923700    1.98225700   -2.02444200
 C                  2.34967000    0.97066200   -1.76400400
 C                  1.90252000    0.15214300   -2.81774400
 C                  2.40469600    0.33141300   -4.11631600
 H                  3.75404700    1.46611400   -5.37507600
 H                  4.54687400    2.93108300   -3.51143200
 H                  3.63331600    2.63716400   -1.21985800
 H                  1.15699500   -0.61748000   -2.61801200
 H                  2.04806100   -0.30650600   -4.92594900
 P                  1.60666300    0.80127300   -0.08824500
 Pd                 0.14046100   -0.96173400   -0.06552000
 C                  1.86104400   -2.12403600    0.04955400
 I                 -1.20107300   -3.37593300   -0.56252800
 C                  2.64366100   -2.56642000   -1.03336400
 H                  2.39084100   -2.28378500   -2.05376700
 C                  4.12781800   -3.78034000    0.47735800
 C                  3.77088800   -3.38435900   -0.82079700
 H                  4.36584700   -3.71041300   -1.67717800
 C                  2.22179200   -2.54008700    1.34869300
 C                  3.34191900   -3.36071300    1.56421300
 H                  1.63488300   -2.20988900    2.20728900
 H                  3.60201200   -3.66243000    2.58118000
 H                  5.00493500   -4.40898000    0.64127400
    
Sum of electronic and zero-point Energies=-2442.236890
Sum of electronic and thermal Enthalpies= -2442.192685
Sum of electronic and thermal Free Energies=-2442.316925


81
TS4
C         -1.04427        4.70205       -2.42697
C         -0.12828        5.03768       -1.41549
C          0.56731        4.02971       -0.73142
C          0.34234        2.67650       -1.05052
C         -0.57853        2.34531       -2.06396
C         -1.26521        3.35470       -2.75429
H         -1.58875        5.48790       -2.95234
H          0.04258        6.08385       -1.15691
H          1.27178        4.29666        0.05588
H         -0.76754        1.29330       -2.28549
H         -1.98386        3.08863       -3.53022
C          5.32519        1.00133       -2.40150
C          4.17239        1.39825       -3.10075
C          2.95363        1.54991       -2.42403
C          2.87304        1.30669       -1.03526
C          4.03351        0.90929       -0.33878
C          5.25181        0.76156       -1.01948
H          6.27252        0.88180       -2.92912
H          4.22093        1.59267       -4.17338
H          2.06401        1.85780       -2.97492
H          3.98253        0.70978        0.72958
H          6.14187        0.45674       -0.46689
C          1.86682        2.59726        4.20328
C          2.65747        3.18589        3.20086
C          2.49296        2.80819        1.85940
C          1.53144        1.83610        1.51129
C          0.75204        1.23947        2.52388
C          0.91397        1.62283        3.86368
H          2.00043        2.89146        5.24532
H          3.40486        3.93599        3.46349
H          3.11960        3.25502        1.08774
H          0.02820        0.46925        2.25690
H          0.30492        1.15169        4.63655
P          1.22556        1.28727       -0.21596
C         -4.93706       -3.11242       -2.44360
C         -5.32093       -2.79321       -1.12961
C         -4.50479       -1.97215       -0.33602
C         -3.29214       -1.47266       -0.85260
C         -2.90597       -1.80450       -2.16788
C         -3.72986       -2.61560       -2.96309
H         -5.57393       -3.75094       -3.05747
H         -6.25576       -3.18215       -0.72313
H         -4.80507       -1.72400        0.68250
H         -1.95319       -1.43887       -2.55446
H         -3.42388       -2.86847       -3.97930
C         -3.97722        3.90679       -0.28463
C         -4.53801        2.85813       -1.02895
C         -4.03129        1.55329       -0.90600
C         -2.95117        1.29276       -0.04137
C         -2.38919        2.35261        0.70305
C         -2.90346        3.64923        0.58591
H         -4.36908        4.92002       -0.38373
H         -5.37280        3.05060       -1.70473
H         -4.47689        0.74343       -1.48328
H         -1.54353        2.16463        1.36506
H         -2.45643        4.46071        1.16116
C         -2.76307       -1.49882        4.59462
C         -3.65675       -0.59790        3.99110
C         -3.50481       -0.25165        2.63914
C         -2.45592       -0.80869        1.87884
C         -1.56142       -1.71239        2.49124
C         -1.71584       -2.05698        3.84239
H         -2.87864       -1.75945        5.64767
H         -4.46941       -0.16016        4.57277
H         -4.19089        0.45900        2.17835
H         -0.73202       -2.12307        1.91282
H         -1.01232       -2.74938        4.30675
P         -2.16957       -0.37092        0.10697
Pd         0.09837       -0.72681       -0.37858
C          1.57493       -2.09259       -0.83134
I          2.93337       -2.30955        1.29777
C          0.45073       -2.98531       -0.82345
H          0.02888       -3.36290        0.10784
C          0.84213       -3.41366       -3.20277
C          0.10061       -3.63482       -2.04655
H          0.57303       -3.91919       -4.13132
H         -0.72698       -4.34625       -2.04451
C          2.38350       -1.93665       -1.99203
C          1.98461       -2.56727       -3.16920
H          3.24603       -1.27302       -1.97024
H          2.55397       -2.38866       -4.08387

Sum of electronic and zero-point Energies= -2442.196847
Sum of electronic and thermal Enthalpies =  -2442.152851
Sum of electronic and thermal Free Energies =  -2442.276993


57
E
P         -1.64513       -0.30665       -0.39187
P          1.66434       -0.30901       -0.45527
Pd        -0.03236       -0.42748       -1.96686
C         -0.67195       -0.85525        1.11692
C         -1.34248       -1.22393        2.30054
C          0.75314       -0.87981        1.08680
C         -0.63067       -1.62638        3.43959
H         -2.43221       -1.19909        2.32782
C          1.45378       -1.28524        2.24147
C          0.77203       -1.66021        3.40834
H         -1.16986       -1.91244        4.34388
H          2.54292       -1.31560        2.22363
H          1.33613       -1.97488        4.28764
C         -2.05764        1.45179        0.00449
C         -3.00113        2.12996       -0.80109
C         -1.37275        2.17108        1.00589
C         -3.26083        3.49229       -0.59827
C         -1.62159        3.54037        1.19356
C         -2.56629        4.20475        0.39649
H         -3.53567        1.58793       -1.58343
H         -0.63568        1.66861        1.63053
H         -3.99960        3.99957       -1.22103
H         -1.07343        4.08379        1.96465
H         -2.76063        5.26791        0.54522
C         -3.24912       -1.20883       -0.16476
C         -3.31270       -2.53380       -0.65021
C         -4.38802       -0.64859        0.45131
C         -4.48674       -3.28758       -0.51115
C         -5.56857       -1.39948        0.57310
C         -5.62049       -2.71962        0.09635
H         -2.43893       -2.97007       -1.14072
H         -4.35269        0.37098        0.83447
H         -4.52085       -4.31181       -0.88596
H         -6.44462       -0.95401        1.04769
H         -6.53862       -3.30083        0.19390
C          1.99247        1.47019       -0.04535
C          2.48672        1.88026        1.21043
C          1.67602        2.44452       -1.01234
C          2.65851        3.24389        1.49183
C          1.84848        3.80934       -0.73125
C          2.33815        4.21036        0.52195
H          2.72691        1.13546        1.96948
H          1.27632        2.12278       -1.97725
H          3.03643        3.55270        2.46786
H          1.59305        4.55536       -1.48524
H          2.46570        5.27061        0.74573
C          3.31563       -1.12253       -0.25571
C          3.36437       -2.53520       -0.19330
C          4.52743       -0.39985       -0.29643
C          4.59465       -3.20460       -0.15562
C          5.75865       -1.07506       -0.26840
C          5.79805       -2.47677       -0.19417
H          2.43556       -3.10883       -0.16608
H          4.50951        0.68916       -0.34356
H          4.61517       -4.29422       -0.09714
H          6.68715       -0.50201       -0.29638
H          6.75575       -2.99861       -0.16929

Sum of electronic and zero-point Energies= -1967.305103
Sum of electronic and thermal Enthalpies =  -1967.274190
Sum of electronic and thermal Free Energies =  -1967.369658


69
E-I
C          3.74140       -2.04350        0.22060
C          3.80264       -0.68231       -0.06802
H          2.88497       -0.12594       -0.27435
P         -2.17595       -0.47829       -0.26717
P          0.46091        1.33844       -0.39998
I          1.71354       -3.00420        0.23013
Pd         0.07497       -0.90886       -0.20459
C          4.87796       -2.80900        0.49725
H          4.80476       -3.87401        0.71979
C          6.12984       -2.16393        0.48371
H          7.02998       -2.74180        0.70008
C          6.22174       -0.79190        0.19520
H          7.19631       -0.30213        0.18555
C          5.06006       -0.05218       -0.08192
H          5.12353        1.01279       -0.31099
C         -2.27675        1.18979       -1.10991
C         -3.47435        1.68439       -1.66364
C         -1.10855        1.99725       -1.15349
C         -3.51900        2.95373       -2.25935
H         -4.37203        1.06691       -1.63952
C         -1.16702        3.27425       -1.74515
C         -2.36363        3.75141       -2.29949
H         -4.45293        3.31726       -2.69042
H         -0.26935        3.89275       -1.77462
H         -2.39252        4.73905       -2.76198
C          0.50296        2.11908        1.27177
C         -0.62052        2.75467        1.83798
C          1.66630        1.94933        2.05732
C         -0.58382        3.20620        3.16755
C          1.70489        2.41750        3.37742
C          0.57615        3.04125        3.93991
H         -1.52861        2.88271        1.25004
H          2.53871        1.44898        1.63382
H         -1.46623        3.68282        3.59705
H          2.61200        2.28659        3.96985
H          0.60253        3.39219        4.97252
C          1.78833        2.21425       -1.34140
C          2.38036        3.42085       -0.91316
C          2.24396        1.60699       -2.53230
C          3.41245        4.00736       -1.66345
C          3.26489        2.20212       -3.28711
C          3.85528        3.40147       -2.85104
H          2.03832        3.89599        0.00604
H          1.80628        0.65980       -2.85622
H          3.86617        4.93901       -1.32127
H          3.60983        1.72373       -4.20501
H          4.65872        3.85803       -3.43085
C         -2.76482       -0.07587        1.44336
C         -1.99628       -0.52499        2.53555
C         -3.91404        0.70593        1.68245
C         -2.36738       -0.19501        3.84873
C         -4.28468        1.03474        2.99491
C         -3.51028        0.58690        4.07980
H         -1.09681       -1.11530        2.34543
H         -4.51303        1.06367        0.84456
H         -1.75989       -0.54073        4.68640
H         -5.17351        1.64282        3.17104
H         -3.79600        0.84994        5.09939
C         -3.58978       -1.39300       -1.02843
C         -3.60396       -1.56548       -2.43224
C         -4.58741       -2.02033       -0.25227
C         -4.60479       -2.33213       -3.04403
C         -5.58291       -2.79573       -0.86878
C         -5.59796       -2.95180       -2.26411
H         -2.83446       -1.09192       -3.04514
H         -4.59131       -1.89813        0.83091
H         -4.60885       -2.44763       -4.12916
H         -6.35060       -3.27140       -0.25601
H         -6.37446       -3.55158       -2.74097

Sum of electronic and zero-point Energies= -2210.175539
Sum of electronic and thermal Enthalpies =  -2210.136560
Sum of electronic and thermal Free Energies =  -2210.251744
   

69    
E-pi
C     -1.39245700   -2.30175100   -0.54953100
 C     -0.36915300   -2.79485700   -1.43720300
 H     -0.27412000   -2.40377800   -2.45230000
 P      -0.81558200    1.06859000    0.71462800
 P       2.12832100    0.05790800   -0.00835300
 I       -3.43838000   -1.43272300   -1.69364200
 Pd    -0.00179300   -0.82071100   -0.31271200
 C      -1.72581100   -3.04271400    0.62800100
 H      -2.50517800   -2.67658000    1.29583400
 C      -1.01271400   -4.20079900    0.93104100
 H      -1.23266100   -4.73000700    1.86072500
 C      -0.00382400   -4.69756400    0.06051900
 H       0.51383400   -5.62570800    0.30606900
 C     0.30035400   -4.01450900   -1.11169600
 H     1.02645900   -4.42045000   -1.81920500
 C      0.62825200    1.85673700    1.57620700
 C      0.45891300    2.88765100    2.52208500
 C      1.93354700    1.42321200    1.23884000
 C      1.57383800    3.48391200    3.12627100
 H    -0.54692000    3.21081800    2.79046600
 C      3.04797800    2.03091500    1.85011500
 C      2.86996600    3.05606900    2.78906600
 H      1.43323000    4.27809300    3.86050900
 H      4.05378100    1.69567600    1.59584400
 H      3.73885200    3.51767000    3.25968100
 C     -1.38417200    2.35338500   -0.47296100
 C     -1.22861500    2.09506000   -1.84982800
 C     -1.92611100    3.58492900   -0.04943600
 C     -1.60658900    3.06178300   -2.79532600
 C     -2.30753000    4.54553400   -0.99670300
 C     -2.14610600    4.28608100   -2.36957000
 H     -0.82045600    1.13475600   -2.17104400
 H     -2.05420000    3.78821900    1.01389100
 H     -1.48478600    2.85468100   -3.85935300
 H     -2.72859400    5.49568000   -0.66487200
 H     -2.44464900    5.03593900   -3.10354800
 C     -2.11633100    0.95765700    1.99847000
 C     -1.77599500    0.51779700    3.29766600
 C     -3.47463000    1.14826600    1.66540500
 C      -2.77842400    0.29731100    4.25270500
 C      -4.47283900    0.92393100    2.62580100
 C      -4.12911600    0.49980400    3.91999200
 H      -0.73003100    0.35987700    3.56384000
 H      -3.74979100    1.47231400    0.66242000
 H      -2.50363400   -0.03113900    5.25617800
 H      -5.51908700    1.08137700    2.35985700
 H      -4.90769700    0.32730400    4.66419600
 C       3.00839500    0.85037700   -1.41210100
 C       2.90226200    2.23704700   -1.64987600
 C       3.68911000    0.03679900   -2.34552900
 C       3.47378900    2.80074000   -2.80161300
 C       4.26539700    0.60720000   -3.48902000
 C       4.15698400    1.98971800   -3.72182400
 H       2.37949700    2.87439000   -0.93664500
 H       3.77514000   -1.03680000   -2.17172300
 H       3.38770800    3.87445200   -2.97477500
 H       4.79744600   -0.02806900   -4.19867900
 H       4.60294000    2.43046100   -4.61440900
 C       3.33686800   -1.09909700    0.75126500
 C       4.73253700   -0.89959400    0.71459000
 C       2.80861500   -2.23107500    1.40775400
 C       5.58801500   -1.81978200    1.33914700
 C       3.66793600   -3.14474100    2.03673400
 C       5.05740000   -2.93968300    2.00289500
 H       5.14498900   -0.03578100    0.19295100
 H       1.72825900   -2.39298400    1.41005400
 H       6.66713800   -1.66252100    1.30781200
 H       3.25327700   -4.01912700    2.54032000
 H       5.72632500   -3.65366900    2.48543300

Sum of electronic and zero-point Energies= -2210.193333
Sum of electronic and thermal Enthalpies=  -2210.153410
Sum of electronic and thermal Free Energies= -2210.269550    

   
69
E-OA
C          1.85344        1.85769        0.46430
C          2.19209        1.99876        1.82839
H          1.53876        1.57883        2.59673
P          1.36242       -0.96238       -0.37337
P         -1.75578       -0.58673       -0.05939
I         -1.34025        3.23640        0.11195
Pd         0.09587        0.84497        0.04456
C          2.72601        2.39594       -0.50134
H          2.49844        2.29174       -1.56286
C          3.90811        3.05840       -0.11683
H          4.57246        3.46523       -0.88286
C          4.23497        3.19132        1.24282
H          5.15309        3.70083        1.54103
C          3.36848        2.66459        2.21593
H          3.61001        2.76254        3.27684
C          0.25286       -2.38333       -0.79482
C          0.77947       -3.61101       -1.23839
C         -1.14512       -2.19025       -0.74247
C         -0.08586       -4.63662       -1.64441
H          1.85942       -3.75507       -1.28110
C         -2.00704       -3.21899       -1.16963
C         -1.47730       -4.43720       -1.61922
H          0.32449       -5.58385       -1.99543
H         -3.08577       -3.06213       -1.14866
H         -2.14865       -5.22979       -1.95124
C         -2.25343       -0.98474        1.66902
C         -2.56131       -2.29177        2.09792
C         -2.29369        0.08096        2.59470
C         -2.90981       -2.52792        3.43735
C         -2.64764       -0.16084        3.93006
C         -2.95457       -1.46481        4.35388
H         -2.52550       -3.12324        1.39503
H         -2.04528        1.09088        2.26699
H         -3.14545       -3.54244        3.76182
H         -2.67626        0.66794        4.63875
H         -3.22291       -1.65221        5.39449
C         -3.30544       -0.23764       -0.97320
C         -4.56898       -0.63020       -0.48874
C         -3.20474        0.44391       -2.20486
C         -5.72268       -0.35083       -1.23838
C         -4.36007        0.71399       -2.95189
C         -5.61941        0.31696       -2.46959
H         -4.64954       -1.14452        0.46905
H         -2.22949        0.77281       -2.56697
H         -6.69964       -0.65407       -0.85958
H         -4.27817        1.24349       -3.90192
H         -6.51805        0.53570       -3.04786
C          2.38565       -0.75520       -1.87779
C          1.88010        0.08313       -2.89318
C          3.60236       -1.43815       -2.06943
C          2.58821        0.23623       -4.09308
C          4.31095       -1.27399       -3.26996
C          3.80615       -0.43967       -4.28082
H          0.94651        0.62420       -2.72490
H          3.99833       -2.08461       -1.28710
H          2.19657        0.89050       -4.87286
H          5.25636       -1.79865       -3.41380
H          4.36174       -0.31271       -5.21085
C          2.45653       -1.54414        0.96648
C          3.68225       -0.88399        1.20038
C          2.02649       -2.56133        1.84342
C          4.47784       -1.25927        2.29182
C          2.82627       -2.92589        2.93685
C          4.05267       -2.27861        3.16058
H          4.00510       -0.08127        0.53952
H          1.07518       -3.06546        1.67325
H          5.42525       -0.74798        2.46627
H          2.49086       -3.71582        3.61000
H          4.67296       -2.56440        4.01107

Sum of electronic and zero-point Energies= -2210.245457
Sum of electronic and thermal Enthalpies =  -2210.206818
Sum of electronic and thermal Free Energies =  -2210.320985


69
TS5
C                 -1.54449800   -2.30252500   -0.44014500
C                 -0.51721200   -2.95221000   -1.21054600
H                 -0.27333400   -2.61961700   -2.22178000
P                 -0.73958600    0.99005600    0.84121800
P                  2.11938900   -0.08732900    0.04892500
I                 -3.33319400   -1.17879100   -1.84533200
Pd                -0.02432200   -0.95727500   -0.15792300
C                 -2.10601300   -2.95133400    0.70035000
H                 -2.89362700   -2.46093700    1.27214000
C                 -1.59357700   -4.18394100    1.09975100
H                 -1.98268300   -4.64983400    2.00761400
C                 -0.56783500   -4.83233500    0.35851200
H                 -0.20925400   -5.81193700    0.67734800
C                 -0.05000400   -4.23454000   -0.78542800
H                  0.68405300   -4.75835400   -1.40157900
C                  0.72960800    1.66552700    1.75417000
C                  0.61180700    2.65153300    2.75224600
C                  2.01331200    1.18114100    1.39589800
C                  1.75479300    3.14699400    3.39623900
H                 -0.37515700    3.01685700    3.03484600
C                  3.15513800    1.68455000    2.04855300
C                  3.02642600    2.66241800    3.04583200
H                  1.65305500    3.90558200    4.17326300
H                  4.14154300    1.30630600    1.77883100
H                  3.91563400    3.04433100    3.54887300 
C                 -2.09542700    0.96601500    2.06884800
C                 -3.42473600    1.22086500    1.66750500
C                 -1.84055000    0.52334800    3.38621100
C                 -4.47795600    1.05770800    2.58009600
C                 -2.89757200    0.36598900    4.29362900
C                 -4.21847700    0.63295200    3.89375100
H                 -3.63324300    1.54495000    0.64835900
H                 -0.81821700    0.31316300    3.70202700
H                 -5.50104900    1.26393400    2.26252100
H                 -2.68878800    0.03548900    5.31220100
H                 -5.03942500    0.50866400    4.60117400
C                 -1.15256000    2.31699400   -0.36245200
C                 -0.89068800    2.07244900   -1.72511900
C                 -1.65091800    3.57328700    0.04045400
C                 -1.11277300    3.07924600   -2.67755200
C                 -1.87898700    4.57411200   -0.91489200
C                 -1.60672200    4.32964800   -2.27302800
H                 -0.51602700    1.09432200   -2.02895900
H                 -1.86337500    3.76640300    1.09223500
H                 -0.90240700    2.88382400   -3.72976900
H                 -2.26599000    5.54439600   -0.60023600
H                 -1.78174200    5.11255200   -3.01232800
C                  3.56263800   -1.13142500    0.49493300
C                  3.31133900   -2.29073000    1.25983300
C                  4.88161600   -0.82143100    0.10437600
C                  4.37393800   -3.12121600    1.64533600
C                  5.94031900   -1.66006700    0.48682600
C                  5.68821200   -2.80721000    1.25826400
H                  2.28553900   -2.53891600    1.54137100
H                  5.07622100    0.06801800   -0.49573200
H                  4.17545300   -4.01657900    2.23613400
H                  6.95966700   -1.41792200    0.18273700
H                  6.51298400   -3.45808000    1.55182500
C                  2.62754600    0.86122400   -1.44436800
C                  2.63220600    0.17462700   -2.67925800
C                  2.90747000    2.24141800   -1.41791100
C                  2.92315000    0.85997500   -3.86640200
C                  3.18828400    2.92609700   -2.61186700
C                  3.19715700    2.23905000   -3.83553600
H                  2.39856100   -0.89138000   -2.70907000
H                  2.89776800    2.78302500   -0.47257100
H                  2.92537400    0.32156900   -4.81518200
H                  3.39785600    3.99629300   -2.58232300
H                  3.41093200    2.77429600   -4.76168000

Sum of electronic and zero-point Energies=   -2210.193093
Sum of electronic and thermal Enthalpies=    -2210.154990
Sum of electronic and thermal Free Energies= -2210.268533






