75
DippAlH2.log
N        1.412495    0.386717    0.413152
C        1.237907    0.519981    1.728773
Al       -0.009028    0.640270   -0.882598
H        0.057540   -0.475642   -1.986261
H       -0.078394    2.155160   -1.306157
N       -1.423631    0.261718    0.397240
C       -0.027443    0.633783    2.324709
H       -0.039839    0.775418    3.401147
C       -1.275694    0.429692    1.712868
C        2.439404    0.510719    2.626902
H        3.154028    1.289562    2.331103
H        2.981439   -0.439994    2.546662
H        2.161719    0.665137    3.672438
C       -2.482907    0.377488    2.603553
H       -3.112857    1.263511    2.450821
H       -2.199553    0.339831    3.658485
H       -3.113390   -0.489094    2.372605
C        2.706609    0.048967   -0.100601
C        3.587871    1.064561   -0.517476
C        4.818338    0.689170   -1.063262
H        5.509577    1.465570   -1.392856
C        5.171214   -0.647327   -1.195424
H        6.135327   -0.919182   -1.621795
C        4.284510   -1.636164   -0.787491
H        4.557577   -2.686221   -0.898827
C        3.041072   -1.313233   -0.240721
C        2.096906   -2.424250    0.176906
H        1.180545   -1.964379    0.574580
C        1.695810   -3.286514   -1.018567
H        1.193988   -2.690779   -1.790859
H        1.011872   -4.086029   -0.704435
H        2.571276   -3.765752   -1.476756
C        2.702477   -3.288585    1.282262
H        2.979561   -2.696123    2.163084
H        3.608883   -3.802035    0.934785
H        1.992187   -4.059139    1.607452
C        3.233076    2.534429   -0.412760
H        2.267023    2.616919    0.104623
C        4.269860    3.314583    0.394121
H        4.415485    2.893697    1.396930
H        3.963368    4.361270    0.509953
H        5.248235    3.314216   -0.104087
C        3.066091    3.150925   -1.801435
H        2.300835    2.627328   -2.385664
H        4.007637    3.108962   -2.365683
H        2.767216    4.203799   -1.726975
C       -2.712073   -0.060722   -0.141753
C       -3.663587    0.953664   -0.364152
C       -4.895773    0.592627   -0.916898
H       -5.641384    1.367026   -1.098662
C       -5.178811   -0.724536   -1.246440
H       -6.145714   -0.986315   -1.672889
C       -4.216245   -1.708211   -1.048635
H       -4.438308   -2.735253   -1.331808
C       -2.967051   -1.401523   -0.505870
C       -1.916264   -2.478191   -0.301204
H       -0.937156   -2.018046   -0.505433
C       -1.886432   -2.979283    1.144023
H       -1.150630   -3.787041    1.256446
H       -2.865425   -3.377495    1.444121
H       -1.611233   -2.187085    1.850463
C       -2.070680   -3.649765   -1.263415
H       -1.216436   -4.330353   -1.172058
H       -2.122071   -3.313507   -2.305876
H       -2.971576   -4.241121   -1.053238
C       -3.379961    2.416573   -0.082054
H       -2.429339    2.487256    0.465072
C       -4.469599    3.066475    0.769835
H       -4.655944    2.517538    1.701416
H       -5.423430    3.117943    0.229034
H       -4.191865    4.094189    1.033054
C       -3.210821    3.187453   -1.392218
H       -2.403429    2.770026   -2.003796
H       -2.973181    4.240574   -1.196553
H       -4.135665    3.156395   -1.984021
85
DippAlHPh.log
N       -1.405211   -0.400146    0.576110
C       -1.241156   -0.522283    1.896516
Al        0.015598    0.171664   -0.625495
H        0.087494   -0.710061   -1.921140
N        1.445048   -0.264531    0.610427
C        0.009562   -0.444934    2.531575
H        0.000186   -0.539165    3.613192
C        1.273956   -0.410479    1.925739
C       -2.432702   -0.788051    2.769461
H       -3.074759   -1.568436    2.345127
H       -3.055455    0.110651    2.855634
H       -2.128592   -1.086259    3.776033
C        2.476297   -0.577011    2.807004
H        3.111046   -1.402481    2.463250
H        2.191253   -0.760632    3.845832
H        3.104752    0.322192    2.772598
C       -2.707121   -0.612692    0.003776
C       -2.960015   -1.848953   -0.634995
C       -4.220194   -2.054453   -1.199587
H       -4.437008   -3.000175   -1.691835
C       -5.202496   -1.072302   -1.152693
H       -6.178083   -1.254100   -1.600411
C       -4.927873    0.143129   -0.546233
H       -5.690516    0.922061   -0.527581
C       -3.684899    0.402690    0.039582
C       -3.447807    1.772657    0.646186
H       -2.454624    1.778984    1.118426
C       -3.451959    2.850546   -0.438629
H       -2.710262    2.648350   -1.218052
H       -3.221933    3.833623   -0.009494
H       -4.439486    2.914106   -0.915960
C       -4.492534    2.123250    1.707440
H       -4.582048    1.359340    2.489317
H       -5.487545    2.239531    1.258274
H       -4.243507    3.075186    2.191857
C       -1.903101   -2.938253   -0.688102
H       -0.931972   -2.444018   -0.838382
C       -1.816142   -3.716171    0.626483
H       -1.503839   -3.081917    1.464675
H       -1.083070   -4.529591    0.542529
H       -2.784703   -4.166791    0.883221
C       -2.094641   -3.899828   -1.855105
H       -2.191087   -3.366943   -2.808557
H       -2.983182   -4.532224   -1.728719
H       -1.234584   -4.574647   -1.933592
C        2.736510   -0.510355    0.032841
C        3.001447   -1.807638   -0.455131
C        4.239028   -2.052044   -1.052760
H        4.460040   -3.053378   -1.423649
C        5.188205   -1.045747   -1.180415
H        6.146802   -1.253943   -1.652631
C        4.906229    0.227101   -0.704100
H        5.648134    1.019346   -0.808868
C        3.685927    0.522715   -0.089476
C        3.432287    1.933246    0.403138
H        2.452794    1.950753    0.902199
C        4.491679    2.384924    1.408808
H        4.245531    3.376150    1.808719
H        5.480568    2.460448    0.937636
H        4.590380    1.694130    2.255529
C        3.373311    2.918474   -0.763718
H        3.128014    3.927011   -0.408292
H        2.611436    2.633356   -1.497083
H        4.341553    2.969021   -1.280571
C        2.005694   -2.943549   -0.313726
H        1.065563   -2.529661    0.077781
C        2.503038   -3.982248    0.692099
H        2.674544   -3.542870    1.682678
H        3.449874   -4.430449    0.362060
H        1.774703   -4.794629    0.809295
C        1.691050   -3.598260   -1.655856
H        1.262833   -2.875365   -2.360749
H        0.968089   -4.413705   -1.522720
H        2.587796   -4.032473   -2.116977
C       -0.055935    2.133294   -0.857039
C       -0.114426    2.755431   -2.115867
C       -0.038565    2.986457    0.261827
C       -0.155575    4.142366   -2.256994
H       -0.127568    2.138762   -3.018078
C       -0.078449    4.374106    0.139920
H        0.008101    2.552746    1.267032
C       -0.137873    4.955166   -1.125959
H       -0.200781    4.592304   -3.248641
H       -0.063631    5.005906    1.028360
H       -0.169435    6.039249   -1.229645
73
DippAl.log
Al       -0.000004    0.000281   -1.006713
N       -1.401832    0.026299    0.454094
N        1.401854   -0.025994    0.454108
C       -1.251376    0.060418    1.782047
C        0.000012    0.000296    2.405979
H        0.000014    0.000375    3.492140
C        1.251402   -0.059940    1.782056
C       -2.464311    0.156365    2.663770
H       -3.082208    1.019471    2.386652
H       -2.188189    0.245390    3.717940
H       -3.109492   -0.724248    2.548205
C        2.464340   -0.155895    2.663775
H        3.109608    0.724634    2.548112
H        3.082144   -1.019099    2.386729
H        2.188229   -0.244793    3.717959
C       -2.733378    0.055535   -0.078105
C       -3.268136    1.274171   -0.535936
C       -4.534866    1.259954   -1.127410
H       -4.960888    2.196563   -1.488828
C       -5.252630    0.080608   -1.263252
H       -6.236300    0.089179   -1.729585
C       -4.711090   -1.113990   -0.800797
H       -5.278901   -2.037129   -0.910117
C       -3.451138   -1.152697   -0.202617
C       -2.528244    2.591534   -0.399647
H       -1.574290    2.398214    0.113698
C       -2.203762    3.188813   -1.767939
H       -1.598376    2.498608   -2.369550
H       -1.647223    4.128846   -1.661961
H       -3.120110    3.407296   -2.332400
C       -3.315311    3.588039    0.450697
H       -3.542562    3.188199    1.446766
H       -4.270943    3.848813   -0.022847
H       -2.750007    4.518868    0.582474
C       -2.852121   -2.469380    0.256831
H       -2.116954   -2.250743    1.045183
C       -3.882974   -3.424597    0.849969
H       -4.478283   -2.948413    1.639033
H       -3.386087   -4.301006    1.282658
H       -4.580678   -3.797987    0.089731
C       -2.094308   -3.141438   -0.888733
H       -1.319453   -2.479615   -1.304487
H       -2.776636   -3.394288   -1.710984
H       -1.607758   -4.066566   -0.552848
C        2.733361   -0.055530   -0.078142
C        3.267796   -1.274308   -0.535978
C        4.534484   -1.260415   -1.127551
H        4.960252   -2.197141   -1.488966
C        5.252519   -0.081247   -1.263483
H        6.236149   -0.090062   -1.729897
C        4.711304    1.113493   -0.801010
H        5.279331    2.036491   -0.910406
C        3.451410    1.152525   -0.202734
C        2.527627   -2.591506   -0.399523
H        1.573685   -2.397909    0.113741
C        2.203088   -3.188981   -1.767707
H        1.597872   -2.498768   -2.369480
H        1.646342   -4.128873   -1.661567
H        3.119402   -3.407784   -2.332099
C        3.314474   -3.587983    0.451061
H        3.541699   -3.187992    1.447076
H        4.270111   -3.848963   -0.022363
H        2.749033   -4.518711    0.582964
C        2.852742    2.469367    0.256693
H        2.117488    2.250947    1.045022
C        3.883844    3.424297    0.849875
H        4.479002    2.947935    1.638947
H        3.387183    4.300834    1.282564
H        4.581670    3.797506    0.089661
C        2.095154    3.141639   -0.888892
H        1.320096    2.480052   -1.304643
H        2.777568    3.394268   -1.711140
H        1.608891    4.066926   -0.553025
147
Int-1a_PdAl2_noP.log
Pd        0.014195   -0.036338   -1.390243
Al        2.146010   -0.185077   -0.349351
N        3.420571    1.330505   -0.209843
N        2.869832   -0.976239    1.323809
C        4.126326    1.693543    0.862991
C        4.204298    0.904222    2.020894
H        4.816392    1.295580    2.828160
C        3.689289   -0.383776    2.202377
C        4.917275    2.969753    0.843937
H        5.566420    3.019493   -0.038928
H        5.533066    3.070993    1.741753
H        4.251823    3.840292    0.782754
C        4.108559   -1.124603    3.439344
H        3.242216   -1.363502    4.069166
H        4.815671   -0.540449    4.034016
H        4.572652   -2.085749    3.186103
C        3.539268    2.112408   -1.412882
C        4.349368    1.606009   -2.454287
C        4.472762    2.362224   -3.621531
H        5.095021    1.994547   -4.434660
C        3.802779    3.570472   -3.773425
H        3.912381    4.142966   -4.693020
C        2.977328    4.029637   -2.758376
H        2.424490    4.959809   -2.890472
C        2.824171    3.315510   -1.567081
C        5.063221    0.272934   -2.314393
H        4.360821   -0.414913   -1.808183
C        5.409186   -0.368027   -3.652255
H        4.531329   -0.446723   -4.304294
H        5.805206   -1.378333   -3.495618
H        6.183514    0.194988   -4.189507
C        6.313611    0.369222   -1.439232
H        7.026924    1.092806   -1.857150
H        6.821011   -0.603333   -1.384402
H        6.082861    0.675567   -0.412466
C        1.847878    3.817779   -0.525121
H        2.005564    3.235243    0.390869
C        0.410817    3.569175   -0.984770
H       -0.306420    3.891694   -0.218065
H        0.230143    2.500054   -1.187621
H        0.194696    4.127972   -1.906676
C        2.044791    5.292000   -0.177602
H        3.075169    5.520974    0.125602
H        1.376658    5.578200    0.645374
H        1.803363    5.943843   -1.027272
C        2.560733   -2.367433    1.511964
C        1.510293   -2.773371    2.360093
C        1.231725   -4.138638    2.463898
H        0.416677   -4.461621    3.112672
C        1.960417   -5.086750    1.758105
H        1.720526   -6.144602    1.852154
C        2.993248   -4.672039    0.929381
H        3.567819   -5.411472    0.370785
C        3.312502   -3.319001    0.789694
C        0.664928   -1.799842    3.158462
H        1.110660   -0.799827    3.062507
C       -0.756747   -1.730503    2.601352
H       -1.205930   -2.731521    2.531309
H       -0.762385   -1.290061    1.592509
H       -1.408517   -1.125272    3.245881
C        0.623787   -2.159672    4.644224
H        0.084993   -3.100593    4.814878
H        0.100424   -1.381124    5.213415
H        1.625873   -2.278171    5.075230
C        4.457748   -2.933762   -0.127755
H        4.596125   -1.843700   -0.071642
C        4.136422   -3.288410   -1.579164
H        3.954459   -4.365530   -1.694347
H        4.971426   -3.020131   -2.239523
H        3.239558   -2.759705   -1.931574
C        5.770888   -3.578786    0.313683
H        6.030580   -3.309934    1.345019
H        6.596646   -3.261075   -0.335035
H        5.718098   -4.674200    0.262148
Al       -2.130137    0.166548   -0.373481
N       -3.363820   -1.369261   -0.120430
N       -2.870219    1.056376    1.239849
C       -4.136069   -1.630895    0.933241
C       -4.195873   -0.787474    2.053121
H       -4.821083   -1.123813    2.875308
C       -3.661732    0.500272    2.169113
C       -5.052226   -2.821246    0.923812
H       -5.961639   -2.590572    0.351704
H       -5.361179   -3.089043    1.938645
H       -4.597484   -3.691793    0.440545
C       -4.039749    1.286203    3.392722
H       -3.162116    1.475371    4.023672
H       -4.781395    0.752299    3.992806
H       -4.443064    2.271171    3.127397
C       -3.508988   -2.175433   -1.301366
C       -4.585638   -1.917627   -2.173264
C       -4.699326   -2.686685   -3.333317
H       -5.524565   -2.494532   -4.019611
C       -3.772061   -3.675691   -3.632491
H       -3.877242   -4.268114   -4.539949
C       -2.699726   -3.894833   -2.776926
H       -1.963892   -4.659318   -3.022817
C       -2.536746   -3.149566   -1.606328
C       -5.566721   -0.784305   -1.937911
H       -5.415923   -0.392416   -0.921138
C       -5.281378    0.357391   -2.915039
H       -5.429309    0.028391   -3.952294
H       -4.244918    0.712630   -2.829091
H       -5.954110    1.206959   -2.734508
C       -7.023681   -1.227081   -2.049982
H       -7.698653   -0.400816   -1.793234
H       -7.252912   -2.068767   -1.384476
H       -7.272344   -1.543020   -3.071355
C       -1.373712   -3.431433   -0.676663
H       -1.183083   -2.516786   -0.097212
C       -1.726594   -4.548944    0.305290
H       -2.572640   -4.277686    0.950271
H       -0.870184   -4.774906    0.953386
H       -1.997073   -5.470865   -0.228760
C       -0.074253   -3.744867   -1.409390
H        0.753002   -3.799278   -0.688669
H        0.171009   -2.954335   -2.131215
H       -0.111176   -4.707837   -1.938293
C       -2.557992    2.453853    1.368586
C       -1.552875    2.901404    2.247729
C       -1.324699    4.276229    2.354678
H       -0.547161    4.631664    3.031948
C       -2.052559    5.189307    1.605391
H       -1.861870    6.256815    1.704090
C       -3.007887    4.730723    0.706203
H       -3.555588    5.448392    0.098304
C       -3.273865    3.367253    0.562035
C       -0.659895    1.949821    3.016910
H       -1.075586    0.938418    2.921094
C        0.731943    1.939340    2.385608
H        1.177675    2.944599    2.413317
H        0.681655    1.619825    1.332739
H        1.414839    1.266299    2.921547
C       -0.556611    2.286353    4.503102
H        0.027283    1.519957    5.028861
H       -1.537703    2.355441    4.989469
H       -0.046849    3.245056    4.664787
C       -4.323917    2.889130   -0.424198
H       -3.989791    1.910886   -0.811897
C       -4.467222    3.805251   -1.632683
H       -4.921008    4.769746   -1.370199
H       -5.115941    3.341698   -2.385004
H       -3.495086    4.002727   -2.101252
C       -5.675002    2.658765    0.253165
H       -6.048562    3.586105    0.708784
H       -5.614425    1.896169    1.039578
H       -6.422675    2.319628   -0.476847
126
Int-1b_PPdAl.log
Pd        0.555083   -0.336616   -0.870263
P        2.789635   -0.367893   -0.239042
C        3.527944    1.342079   -0.206795
H        4.586142    1.275272    0.102594
C        2.805796    2.268314    0.775061
H        1.729955    2.286016    0.521740
H        2.876062    1.880303    1.802344
C        3.375867    3.681631    0.727902
H        2.837810    4.323889    1.438772
H        4.426914    3.661553    1.062113
C        3.307277    4.261344   -0.678444
H        3.733236    5.274169   -0.703042
H        2.248289    4.357268   -0.969611
C        4.019536    3.353814   -1.673530
H        5.097581    3.333107   -1.440668
H        3.932267    3.753256   -2.693553
C        3.465572    1.934679   -1.620224
H        4.001557    1.292553   -2.335091
H        2.408479    1.932927   -1.940938
C        4.034563   -1.303882   -1.283557
H        3.723801   -1.035412   -2.309500
C        5.520294   -0.950071   -1.161239
H        5.881605   -1.189688   -0.149558
H        5.679345    0.128320   -1.297904
C        6.347232   -1.719904   -2.189357
H        6.052306   -1.391942   -3.199851
H        7.411579   -1.468957   -2.083003
C        6.136170   -3.224714   -2.072263
H        6.517715   -3.567214   -1.096116
H        6.720956   -3.755942   -2.835354
C        4.658449   -3.580196   -2.180861
H        4.510774   -4.662048   -2.060571
H        4.295138   -3.327502   -3.190046
C        3.835952   -2.816662   -1.149256
H        2.768092   -3.068230   -1.230951
H        4.154677   -3.131348   -0.141521
C        2.968559   -0.927583    1.528879
H        2.435807   -0.114687    2.053834
C        2.168735   -2.198466    1.836064
H        1.168141   -2.117985    1.383595
H        2.650739   -3.070255    1.367319
C        2.082595   -2.425259    3.341230
H        1.524702   -3.346757    3.558367
H        1.506363   -1.600735    3.794586
C        3.468754   -2.480584    3.975608
H        3.392522   -2.610707    5.063757
H        4.001802   -3.367621    3.595344
C        4.283379   -1.234808    3.644179
H        5.289325   -1.303595    4.080712
H        3.804078   -0.354594    4.105083
C        4.369332   -1.012189    2.135878
H        4.915654   -1.853539    1.677724
H        4.952060   -0.105412    1.914602
Al       -1.765588    0.128060   -0.599705
N       -2.579982    1.806516    0.018753
N       -3.458221   -0.820740   -0.317778
C       -3.884217    2.074412    0.145885
C       -4.874045    1.091058    0.012664
H       -5.903300    1.420859    0.118340
C       -4.669576   -0.286802   -0.131740
C       -4.328792    3.475074    0.454948
H       -3.840860    3.858232    1.359694
H       -5.412426    3.529249    0.588855
H       -4.043907    4.159926   -0.354626
C       -5.864959   -1.188564   -0.041176
H       -5.904083   -1.881683   -0.890389
H       -6.796272   -0.617288   -0.003883
H       -5.809209   -1.816395    0.857796
C       -1.639504    2.839744    0.352074
C       -1.046258    2.809991    1.631591
C       -0.191336    3.856806    1.983739
H        0.271608    3.861801    2.969753
C        0.101064    4.878991    1.088332
H        0.767306    5.689271    1.381585
C       -0.424333    4.841633   -0.196129
H       -0.148077    5.614949   -0.913148
C       -1.293604    3.822670   -0.592448
C       -1.321601    1.672170    2.597431
H       -1.522261    0.773415    1.990787
C       -0.117670    1.338143    3.469714
H        0.773071    1.154189    2.853347
H       -0.313513    0.433182    4.057542
H        0.118745    2.138599    4.182833
C       -2.566343    1.927081    3.447004
H       -2.457155    2.845024    4.040724
H       -2.739357    1.096368    4.144536
H       -3.467929    2.030541    2.830064
C       -1.759761    3.747535   -2.031524
H       -2.587625    3.025819   -2.086641
C       -0.619126    3.210002   -2.900477
H       -0.941213    3.084659   -3.942332
H       -0.257802    2.238562   -2.529869
H        0.232432    3.905737   -2.892484
C       -2.270939    5.081444   -2.568543
H       -3.065973    5.503247   -1.940063
H       -2.671771    4.960238   -3.582008
H       -1.469739    5.829148   -2.627612
C       -3.320912   -2.251048   -0.304353
C       -3.292737   -2.964050   -1.517109
C       -3.088896   -4.345401   -1.466166
H       -3.061831   -4.910387   -2.398339
C       -2.912275   -5.004881   -0.257399
H       -2.753182   -6.081712   -0.239438
C       -2.930004   -4.282210    0.929269
H       -2.773980   -4.798264    1.876778
C       -3.130290   -2.900486    0.931555
C       -3.454081   -2.287184   -2.863287
H       -3.654183   -1.220535   -2.686939
C       -2.165624   -2.389957   -3.679840
H       -1.922904   -3.438781   -3.897868
H       -1.314896   -1.952939   -3.139812
H       -2.269491   -1.866182   -4.638653
C       -4.637208   -2.856616   -3.644905
H       -4.482816   -3.916147   -3.887703
H       -4.770258   -2.320837   -4.592751
H       -5.576528   -2.783935   -3.082274
C       -3.072293   -2.136061    2.240630
H       -3.432763   -1.112089    2.061983
C       -1.624169   -2.035956    2.722844
H       -1.199742   -3.035076    2.891816
H       -1.561192   -1.481447    3.669187
H       -0.983544   -1.530534    1.983327
C       -3.958110   -2.751015    3.321406
H       -4.998315   -2.857616    2.989335
H       -3.954387   -2.125563    4.222816
H       -3.604884   -3.746971    3.618036
159
Int-2a_cc-PdAl2.log
Pd       -0.014814   -0.094533   -1.213913
Al        1.996596   -0.102594    0.064597
N        3.202507    1.485748    0.202779
N        2.685813   -0.790961    1.799894
C        3.936741    1.864035    1.252312
C        4.049841    1.094672    2.418837
H        4.702192    1.490716    3.192279
C        3.561562   -0.201504    2.623959
C        4.777066    3.109023    1.178423
H        5.710119    2.907821    0.633880
H        5.048414    3.459906    2.178630
H        4.273479    3.915483    0.635915
C        4.140592   -0.963531    3.785528
H        3.402407   -1.581782    4.305304
H        4.611988   -0.286452    4.503865
H        4.914600   -1.654274    3.422784
C        3.374481    2.199686   -1.032294
C        4.519205    1.930432   -1.813814
C        4.671566    2.607091   -3.025429
H        5.546177    2.405116   -3.643327
C        3.727123    3.531017   -3.456238
H        3.867098    4.057094   -4.399393
C        2.601364    3.773888   -2.681139
H        1.857417    4.491421   -3.025802
C        2.389817    3.107269   -1.470414
C        5.535087    0.879655   -1.403267
H        5.465129    0.730014   -0.316562
C        5.193629   -0.458945   -2.058068
H        4.160772   -0.766782   -1.831656
H        5.873926   -1.250223   -1.713727
H        5.279475   -0.391396   -3.151662
C        6.975144    1.279107   -1.711369
H        7.168862    1.316557   -2.790849
H        7.673747    0.547282   -1.288236
H        7.225549    2.264406   -1.298389
C        1.158899    3.417387   -0.643456
H        0.960217    2.546973   -0.002980
C       -0.096674    3.616630   -1.484810
H       -0.972786    3.696438   -0.827665
H       -0.262979    2.758213   -2.150238
H       -0.056925    4.533428   -2.090440
C        1.401287    4.625831    0.260584
H        2.217831    4.447803    0.972147
H        0.498106    4.859736    0.839178
H        1.662616    5.514175   -0.331968
C        2.337504   -2.154365    2.088210
C        1.192355   -2.426366    2.866803
C        0.953737   -3.751265    3.240583
H        0.095413   -3.979835    3.871237
C        1.785425   -4.784149    2.822999
H        1.580240   -5.808493    3.129912
C        2.855756   -4.505786    1.984632
H        3.477250   -5.321046    1.613349
C        3.148560   -3.195603    1.595454
C        0.268964   -1.316766    3.337733
H        0.364749   -0.486317    2.620541
C       -1.202066   -1.721118    3.355126
H       -1.407710   -2.547985    4.048078
H       -1.558243   -2.019153    2.361483
H       -1.822197   -0.876499    3.683334
C        0.678152   -0.798415    4.717317
H        0.698600   -1.614261    5.453449
H       -0.040005   -0.048190    5.073997
H        1.668399   -0.328014    4.709815
C        4.272575   -2.955528    0.604955
H        4.435760   -1.869616    0.519544
C        3.853773   -3.472063   -0.774713
H        3.606802   -4.541950   -0.731504
H        4.660436   -3.340968   -1.507566
H        2.966756   -2.938235   -1.146060
C        5.591755   -3.587375    1.042482
H        5.901706   -3.247855    2.038789
H        6.392658   -3.334369    0.336549
H        5.524722   -4.682595    1.075929
Al       -2.071554    0.142883   -0.059137
N       -3.298917   -1.429320    0.111088
N       -3.023208    1.063151    1.414366
C       -4.217253   -1.647498    1.050677
C       -4.414969   -0.770179    2.130604
H       -5.130987   -1.087989    2.883256
C       -3.901196    0.522828    2.272724
C       -5.144815   -2.825116    0.947667
H       -5.964552   -2.594355    0.253003
H       -5.593351   -3.060670    1.917481
H       -4.645650   -3.715963    0.553276
C       -4.398170    1.337377    3.432866
H       -3.577325    1.564513    4.125820
H       -5.176331    0.807060    3.988437
H       -4.797663    2.304513    3.103494
C       -3.261538   -2.285670   -1.042511
C       -4.181780   -2.078219   -2.088716
C       -4.104652   -2.899143   -3.217254
H       -4.808954   -2.743794   -4.035031
C       -3.141611   -3.893409   -3.318717
H       -3.098225   -4.526597   -4.203395
C       -2.219948   -4.062490   -2.292287
H       -1.450426   -4.827474   -2.383815
C       -2.248526   -3.261693   -1.147776
C       -5.193675   -0.949150   -2.072262
H       -5.196313   -0.492058   -1.071112
C       -4.774063    0.130582   -3.070968
H       -4.733612   -0.276277   -4.090383
H       -3.777251    0.529732   -2.833082
H       -5.488946    0.964149   -3.072366
C       -6.613816   -1.425788   -2.369905
H       -7.328711   -0.599831   -2.266810
H       -6.929781   -2.231809   -1.695909
H       -6.703910   -1.806249   -3.395600
C       -1.243293   -3.476384   -0.036269
H       -1.069328   -2.498034    0.439396
C       -1.799725   -4.434217    1.017516
H       -2.692509   -4.029856    1.511984
H       -1.049835   -4.628531    1.794250
H       -2.074622   -5.397023    0.563968
C        0.118917   -3.939123   -0.532175
H        0.831159   -3.946965    0.301366
H        0.507553   -3.248960   -1.292970
H        0.097386   -4.955928   -0.950141
C       -2.779923    2.478395    1.477632
C       -1.842551    3.028392    2.373401
C       -1.660907    4.415072    2.376696
H       -0.933909    4.850346    3.063105
C       -2.374508    5.242319    1.523207
H       -2.220379    6.319868    1.546616
C       -3.269952    4.683366    0.619966
H       -3.805854    5.333171   -0.068896
C       -3.479483    3.303927    0.564794
C       -0.994306    2.191234    3.311023
H       -1.359791    1.153970    3.274669
C        0.463930    2.185575    2.848962
H        0.859526    3.208838    2.780774
H        0.560032    1.723347    1.855566
H        1.103298    1.627855    3.545756
C       -1.084984    2.684386    4.755689
H       -0.533093    2.018263    5.430412
H       -2.120736    2.746086    5.112529
H       -0.645216    3.683922    4.864861
C       -4.436990    2.717921   -0.458241
H       -4.024664    1.741389   -0.769134
C       -4.546798    3.565275   -1.720267
H       -5.055483    4.520222   -1.535396
H       -5.132631    3.037412   -2.481047
H       -3.559574    3.782482   -2.147059
C       -5.821567    2.452530    0.133680
H       -6.268410    3.380393    0.516600
H       -5.787324    1.728095    0.956215
H       -6.497558    2.047712   -0.631878
H       -0.980674    0.853310   -3.646602
C       -0.107987    0.211485   -3.726540
C        1.149461    0.756317   -4.013995
C       -0.247178   -1.178957   -3.589747
C        2.248418   -0.078767   -4.209332
H        1.265364    1.835634   -4.100157
C        0.865469   -2.007786   -3.770538
H       -1.227519   -1.609074   -3.381936
C        2.105893   -1.460815   -4.096750
H        3.220177    0.358825   -4.435995
H        0.751934   -3.086715   -3.665122
H        2.969581   -2.111978   -4.231501
162
Int-2a-toluene_meta1.log
Pd        0.009527   -0.139941    1.127364
Al       -1.967477   -0.137169   -0.190025
N       -3.125561    1.466017   -0.388406
N       -2.604239   -0.813366   -1.959126
C       -3.751765    1.897934   -1.485934
C       -3.862770    1.120519   -2.646298
H       -4.448899    1.544733   -3.456562
C       -3.433474   -0.201853   -2.814157
C       -4.417954    3.243960   -1.487384
H       -5.121264    3.345932   -0.651701
H       -4.953925    3.424166   -2.423389
H       -3.672195    4.039177   -1.357599
C       -4.015561   -0.957850   -3.977611
H       -3.295471   -1.624204   -4.462473
H       -4.429737   -0.272797   -4.723277
H       -4.837074   -1.597375   -3.624316
C       -3.341587    2.178619    0.840253
C       -4.328446    1.669461    1.713971
C       -4.606756    2.382965    2.880722
H       -5.384843    2.025117    3.553670
C       -3.899968    3.534891    3.208824
H       -4.131137    4.074369    4.126345
C       -2.884852    3.977693    2.373200
H       -2.304712    4.859639    2.646855
C       -2.584506    3.314857    1.179505
C       -5.080599    0.390313    1.389851
H       -4.401990   -0.244504    0.793032
C       -5.438137   -0.420387    2.629384
H       -4.541776   -0.663572    3.213157
H       -5.917599   -1.362837    2.337918
H       -6.144003    0.103650    3.286978
C       -6.316776    0.654442    0.530830
H       -7.024273    1.314245    1.051773
H       -6.839542   -0.285109    0.304584
H       -6.058458    1.125525   -0.425644
C       -1.429322    3.802567    0.331535
H       -1.438585    3.234856   -0.608161
C       -0.101137    3.508280    1.029554
H        0.744973    3.828962    0.405954
H        0.015870    2.430328    1.222940
H       -0.036858    4.040137    1.991098
C       -1.526037    5.287753   -0.012512
H       -2.477423    5.549593   -0.494012
H       -0.711202    5.571623   -0.691251
H       -1.433150    5.915080    0.884097
C       -2.287891   -2.188409   -2.222877
C       -1.099230   -2.498237   -2.917208
C       -0.852966   -3.837173   -3.229384
H        0.044399   -4.096626   -3.789502
C       -1.724931   -4.845902   -2.834903
H       -1.508462   -5.883076   -3.086087
C       -2.860021   -4.526229   -2.102902
H       -3.527152   -5.320505   -1.767540
C       -3.164894   -3.199838   -1.784910
C       -0.146053   -1.409057   -3.374351
H       -0.229874   -0.578501   -2.654394
C        1.316106   -1.840559   -3.391845
H        1.512925   -2.633969   -4.125616
H        1.655066   -2.196829   -2.411764
H        1.954812   -0.991517   -3.669666
C       -0.535449   -0.878405   -4.755286
H       -0.569396   -1.693542   -5.491703
H        0.202520   -0.145004   -5.106331
H       -1.514647   -0.385901   -4.754258
C       -4.391011   -2.897459   -0.944814
H       -4.568603   -1.811340   -0.970752
C       -4.138240   -3.289710    0.512799
H       -3.903146   -4.360213    0.592515
H       -5.025538   -3.093845    1.128995
H       -3.294274   -2.730686    0.942828
C       -5.650783   -3.580646   -1.472107
H       -5.834271   -3.350290   -2.529198
H       -6.529485   -3.259288   -0.899154
H       -5.588684   -4.672817   -1.381422
Al        2.073280    0.099527   -0.020141
N        3.316753   -1.456703   -0.158159
N        3.049205    1.038907   -1.461576
C        4.252546   -1.668590   -1.081924
C        4.471147   -0.782242   -2.150685
H        5.201866   -1.094173   -2.891676
C        3.953434    0.509229   -2.298913
C        5.171337   -2.851842   -0.972712
H        4.658542   -3.739909   -0.589067
H        5.984571   -2.632770   -0.266989
H        5.629663   -3.086559   -1.938143
C        4.465734    1.331149   -3.446853
H        3.657493    1.540617   -4.160395
H        5.267585    0.815255   -3.981947
H        4.836885    2.306698   -3.109683
C        3.275109   -2.290083    1.012240
C        4.202673   -2.066941    2.050019
C        4.114976   -2.848808    3.205258
H        4.824246   -2.677874    4.015533
C        3.131481   -3.817482    3.345139
H        3.076971   -4.417606    4.251982
C        2.203640   -4.001604    2.327599
H        1.419850   -4.748351    2.445790
C        2.243079   -3.242119    1.155603
C        5.225657   -0.948447    2.006300
H        5.230783   -0.509619    0.997184
C        4.815534    0.152703    2.985338
H        4.777413   -0.233141    4.012895
H        3.818865    0.551406    2.745565
H        5.533963    0.982910    2.966132
C        6.642435   -1.429628    2.312340
H        7.363163   -0.611043    2.192157
H        6.952432   -2.251239    1.654690
H        6.730435   -1.790065    3.345392
C        1.231810   -3.492638    0.057143
H        1.086049   -2.542911   -0.481106
C        1.771668   -4.531101   -0.926876
H        2.681477   -4.182404   -1.433540
H        1.026195   -4.757536   -1.698440
H        2.016691   -5.468429   -0.407841
C       -0.144026   -3.890397    0.577797
H       -0.863248   -3.904641   -0.251206
H       -0.507289   -3.163257    1.317622
H       -0.150351   -4.892504    1.030184
C        2.785995    2.451280   -1.526999
C        1.847728    2.985552   -2.430649
C        1.633217    4.367660   -2.430212
H        0.901814    4.788842   -3.120718
C        2.325818    5.207618   -1.571888
H        2.151909    6.282334   -1.595243
C        3.224188    4.664037   -0.661957
H        3.741462    5.322578    0.032847
C        3.456169    3.288323   -0.603526
C        1.022133    2.131743   -3.371761
H        1.398726    1.098200   -3.322992
C       -0.437564    2.115412   -2.917560
H       -0.855586    3.133292   -2.900929
H       -0.526325    1.701737   -1.901643
H       -1.063593    1.513276   -3.588241
C        1.119955    2.614368   -4.819005
H        0.565293    1.948037   -5.491122
H        2.157333    2.666071   -5.172771
H        0.688291    3.616659   -4.935191
C        4.401738    2.718948    0.438897
H        4.014135    1.724489    0.721098
C        4.437570    3.550315    1.715820
H        4.914341    4.526976    1.562890
H        5.015748    3.034274    2.490262
H        3.427286    3.722934    2.108893
C        5.811094    2.507661   -0.114209
H        6.241414    3.455190   -0.466551
H        5.821787    1.799043   -0.951509
H        6.475887    2.106997    0.663340
H        0.998470    1.201254    3.371099
C        0.275535    0.450133    3.679875
C       -0.939349    0.836860    4.249012
C        0.586837   -0.912256    3.546363
C       -1.846369   -0.115284    4.730245
H       -1.174995    1.898381    4.342738
C       -0.345736   -1.866409    3.961396
H        1.557193   -1.221152    3.155350
C       -1.540881   -1.468784    4.556768
H       -0.118822   -2.925402    3.838949
H       -2.253039   -2.221568    4.898269
C       -3.088077    0.309518    5.454491
H       -3.793155   -0.521332    5.575971
H       -2.852196    0.682681    6.460976
H       -3.606671    1.120857    4.929282
162
Int-2a-toluene_meta2.log
Pd       -0.028444   -0.239648   -1.120646
Al        1.984240   -0.079502    0.139834
N        3.221707    1.475946    0.115666
N        2.640796   -0.576712    1.952474
C        3.850551    2.026705    1.158421
C        3.953695    1.387496    2.401000
H        4.557451    1.888479    3.152425
C        3.504692    0.099074    2.719218
C        4.545709    3.348127    1.000387
H        5.266926    3.324046    0.173865
H        5.069230    3.636621    1.916075
H        3.822408    4.135653    0.752369
C        4.101176   -0.547308    3.939403
H        3.376758   -1.132701    4.514161
H        4.561821    0.197988    4.594522
H        4.888828   -1.249597    3.631032
C        3.446394    2.038097   -1.188218
C        4.420588    1.417797   -2.003970
C        4.686247    1.977448   -3.255134
H        5.439966    1.521851   -3.895517
C        3.990041    3.091919   -3.710632
H        4.212095    3.511109   -4.690817
C        2.996049    3.649698   -2.919836
H        2.424583    4.501570   -3.290227
C        2.701302    3.137526   -1.652714
C        5.150875    0.168779   -1.539303
H        4.414393   -0.444769   -0.987927
C        5.663869   -0.694477   -2.685506
H        4.868949   -0.932641   -3.402059
H        6.059557   -1.639746   -2.293696
H        6.484289   -0.210429   -3.231706
C        6.299029    0.483008   -0.578388
H        7.037888    1.139282   -1.058813
H        6.817043   -0.440047   -0.284421
H        5.957785    0.972079    0.340482
C        1.561829    3.741462   -0.859545
H        1.573527    3.293374    0.142412
C        0.220794    3.385522   -1.502025
H       -0.611501    3.796287   -0.914548
H        0.082807    2.294160   -1.560367
H        0.152477    3.797344   -2.520481
C        1.682981    5.256005   -0.700341
H        2.643724    5.560381   -0.264578
H        0.880374    5.632728   -0.052851
H        1.587407    5.770667   -1.665728
C        2.288869   -1.905339    2.367209
C        1.121991   -2.097285    3.137403
C        0.847502   -3.386404    3.599376
H       -0.034533   -3.554341    4.215953
C        1.670238   -4.461311    3.280040
H        1.433798   -5.457659    3.650507
C        2.775159   -4.263291    2.463611
H        3.395908   -5.113494    2.180769
C        3.104637   -2.990051    1.990267
C        0.212431   -0.935011    3.493525
H        0.272490   -0.212151    2.662903
C       -1.253352   -1.329798    3.641293
H       -1.425719   -1.981269    4.508866
H       -1.637017   -1.844914    2.752574
H       -1.870878   -0.434099    3.792640
C        0.674195   -0.229458    4.769805
H        0.730786   -0.937449    5.608589
H       -0.037140    0.559135    5.049440
H        1.658222    0.239894    4.659292
C        4.275719   -2.823932    1.040174
H        4.502941   -1.749573    0.959484
C        3.885159   -3.319723   -0.355835
H        3.613023   -4.384484   -0.328779
H        4.717592   -3.201177   -1.062708
H        3.021932   -2.764063   -0.752234
C        5.541893   -3.523588    1.526911
H        5.825972   -3.205439    2.537912
H        6.382126   -3.306070    0.855774
H        5.421827   -4.614431    1.547786
Al       -2.086853    0.152446   -0.017342
N       -3.389707   -1.305483    0.377198
N       -2.988707    1.334916    1.297660
C       -4.284926   -1.354133    1.362685
C       -4.443198   -0.311886    2.290612
H       -5.156690   -0.484932    3.091306
C       -3.887542    0.970929    2.223479
C       -5.221705   -2.522843    1.475032
H       -5.672213   -2.575116    2.470563
H       -4.722890   -3.472072    1.252201
H       -6.038145   -2.425691    0.746239
C       -4.356498    1.976824    3.235880
H       -3.530542    2.277946    3.893501
H       -5.158514    1.571858    3.858857
H       -4.713470    2.895254    2.753849
C       -3.426397   -2.311055   -0.648563
C       -4.385032   -2.204562   -1.676998
C       -4.395039   -3.172086   -2.684459
H       -5.129028   -3.094554   -3.487063
C       -3.482420   -4.218156   -2.685899
H       -3.509710   -4.970208   -3.472855
C       -2.523078   -4.289105   -1.683785
H       -1.798929   -5.103389   -1.689852
C       -2.458745   -3.336025   -0.663225
C       -5.342904   -1.033380   -1.778684
H       -5.276265   -0.440797   -0.854030
C       -4.920268   -0.129216   -2.937471
H       -4.958938   -0.673440   -3.890605
H       -3.891035    0.235629   -2.806318
H       -5.587383    0.738992   -3.021520
C       -6.796615   -1.469496   -1.947627
H       -7.464559   -0.599032   -1.940946
H       -7.120845   -2.148339   -1.149010
H       -6.952922   -1.990776   -2.900911
C       -1.402992   -3.461129    0.414889
H       -1.287215   -2.472433    0.882264
C       -1.850861   -4.454065    1.487607
H       -2.768360   -4.125539    1.994196
H       -1.072450   -4.576676    2.250404
H       -2.049983   -5.441254    1.047768
C       -0.028885   -3.821888   -0.136378
H        0.713871   -3.798855    0.671557
H        0.285486   -3.089974   -0.894698
H        0.000105   -4.827309   -0.580618
C       -2.675908    2.730982    1.156943
C       -1.714313    3.356584    1.973717
C       -1.465597    4.719902    1.785234
H       -0.717320    5.211374    2.407990
C       -2.144611    5.454073    0.824624
H       -1.943700    6.517298    0.701936
C       -3.062919    4.816051    0.000089
H       -3.569282    5.387761   -0.775129
C       -3.331209    3.451947    0.131098
C       -0.897969    2.613982    3.012822
H       -1.302484    1.594338    3.109411
C        0.552858    2.494574    2.545579
H        0.998078    3.488769    2.389360
H        0.610808    1.948354    1.591878
H        1.173815    1.967681    3.281012
C       -0.955010    3.288509    4.383504
H       -0.411214    2.697679    5.130986
H       -1.983264    3.423535    4.741639
H       -0.487829    4.281296    4.359793
C       -4.307340    2.774330   -0.813966
H       -3.963150    1.734166   -0.949908
C       -4.321918    3.411003   -2.198756
H       -4.757358    4.418406   -2.189107
H       -4.927212    2.811021   -2.887418
H       -3.309113    3.482320   -2.615862
C       -5.717613    2.704919   -0.228411
H       -6.104476    3.710847   -0.014857
H       -5.746675    2.126597    0.703467
H       -6.407881    2.224475   -0.935245
H       -1.009571    0.594935   -3.518390
C       -0.133381   -0.035440   -3.644491
C        1.095379    0.523777   -4.009506
C       -0.246758   -1.426851   -3.484756
C        2.184098   -0.309711   -4.260577
H        1.198425    1.603772   -4.108787
C        0.851571   -2.267234   -3.717817
H       -1.211311   -1.863888   -3.214340
C        2.060990   -1.688173   -4.120210
H        2.920789   -2.333816   -4.309913
H        3.136233    0.127366   -4.558569
C        0.730357   -3.754957   -3.579255
H       -0.265828   -4.042791   -3.224031
H        0.906244   -4.264027   -4.536651
H        1.464363   -4.156070   -2.866940
162
Int-2a-toluene_ortho1.log
Pd        0.033438   -0.164549    1.177654
Al       -1.971855   -0.158422   -0.105176
N       -3.272378    1.337387   -0.283276
N       -2.603724   -0.921726   -1.836095
C       -3.920901    1.714716   -1.391528
C       -3.988488    0.914488   -2.538793
H       -4.611727    1.285069   -3.347553
C       -3.487756   -0.385798   -2.685222
C       -4.695290    3.001436   -1.408273
H       -5.430900    3.030706   -0.594344
H       -5.217974    3.138216   -2.358857
H       -4.032007    3.861355   -1.251321
C       -4.057353   -1.206808   -3.809921
H       -3.314580   -1.845542   -4.297590
H       -4.531498   -0.568269   -4.561155
H       -4.830154   -1.880764   -3.413299
C       -3.508805    2.093943    0.917391
C       -4.424825    1.569908    1.858375
C       -4.711639    2.334294    2.992344
H       -5.421332    1.956679    3.725965
C       -4.101424    3.564526    3.210156
H       -4.344423    4.143978    4.099419
C       -3.161842    4.034637    2.304016
H       -2.651465    4.978988    2.494849
C       -2.841142    3.311667    1.151587
C       -5.065353    0.205550    1.659506
H       -4.260606   -0.474254    1.315884
C       -5.628598   -0.387823    2.945815
H       -4.905241   -0.357402    3.768165
H       -5.912428   -1.434920    2.784662
H       -6.533340    0.141433    3.274304
C       -6.162491    0.205002    0.592066
H       -6.959086    0.914212    0.856551
H       -6.619859   -0.791216    0.519231
H       -5.791145    0.466636   -0.404190
C       -1.746524    3.814761    0.234749
H       -1.802029    3.243516   -0.699861
C       -0.376510    3.537121    0.854797
H        0.428282    3.846732    0.174890
H       -0.239623    2.464462    1.068937
H       -0.257195    4.091428    1.797647
C       -1.880065    5.294396   -0.116856
H       -2.864564    5.541102   -0.536380
H       -1.115875    5.575514   -0.853136
H       -1.729622    5.936131    0.761179
C       -2.218296   -2.284675   -2.073506
C       -1.053289   -2.547921   -2.824384
C       -0.762509   -3.878137   -3.135572
H        0.116491   -4.104090   -3.737796
C       -1.567601   -4.919627   -2.686884
H       -1.319464   -5.948930   -2.941433
C       -2.669532   -4.643560   -1.888780
H       -3.275873   -5.463731   -1.504351
C       -3.015472   -3.328552   -1.565052
C       -0.169671   -1.421487   -3.329511
H       -0.241879   -0.600514   -2.596548
C        1.303476   -1.801297   -3.438140
H        1.484104   -2.558156   -4.213558
H        1.705476   -2.184989   -2.493159
H        1.899564   -0.920585   -3.712804
C       -0.652851   -0.894235   -4.682071
H       -0.702085   -1.705743   -5.421716
H        0.042527   -0.136934   -5.067736
H       -1.644539   -0.431298   -4.624655
C       -4.190909   -3.066600   -0.642109
H       -4.432011   -1.993086   -0.687648
C       -3.801297   -3.387483    0.803797
H       -3.527522   -4.446908    0.909095
H       -4.637361   -3.185199    1.487900
H       -2.940262   -2.786772    1.131743
C       -5.445860   -3.835878   -1.046266
H       -5.729287   -3.644703   -2.088959
H       -6.292503   -3.551998   -0.409119
H       -5.311082   -4.919668   -0.936700
Al        2.087425    0.155266    0.038749
N        3.411435   -1.322238   -0.193387
N        2.954283    1.179484   -1.431318
C        4.313745   -1.468013   -1.162749
C        4.452518   -0.543471   -2.210123
H        5.176861   -0.794497   -2.979750
C        3.866651    0.723734   -2.302633
C        5.285201   -2.613392   -1.127221
H        5.743315   -2.774167   -2.107573
H        4.816116   -3.543202   -0.789099
H        6.093874   -2.400136   -0.414504
C        4.324955    1.607423   -3.428321
H        3.499772    1.814666   -4.121990
H        5.137123    1.142409   -3.993495
H        4.665310    2.582857   -3.059408
C        3.466503   -2.204014    0.940044
C        4.401440   -1.944118    1.963168
C        4.432892   -2.795735    3.070065
H        5.147135   -2.599312    3.870219
C        3.572539   -3.881063    3.167131
H        3.619699   -4.542840    4.030367
C        2.638060   -4.104952    2.164426
H        1.948210   -4.943753    2.251910
C        2.546056   -3.266019    1.050023
C        5.325410   -0.741158    1.935445
H        5.256680   -0.266528    0.945062
C        4.871007    0.288974    2.970154
H        4.888342   -0.138819    3.981595
H        3.845310    0.630891    2.770460
H        5.533156    1.165233    2.966992
C        6.787286   -1.117744    2.168331
H        7.435157   -0.239377    2.055846
H        7.134490   -1.884635    1.464707
H        6.945980   -1.510107    3.181144
C        1.508490   -3.547613   -0.017263
H        1.351951   -2.616552   -0.581659
C        2.013257   -4.619533   -0.983888
H        2.917891   -4.300004   -1.518179
H        1.247967   -4.854581   -1.733588
H        2.254727   -5.547542   -0.447046
C        0.145148   -3.919645    0.554721
H       -0.573634   -4.058800   -0.261916
H       -0.236968   -3.114873    1.197039
H        0.167060   -4.855123    1.132029
C        2.615242    2.575994   -1.478420
C        1.670614    3.074437   -2.396436
C        1.414762    4.449174   -2.409506
H        0.681522    4.843988   -3.113457
C        2.066179    5.315232   -1.543743
H        1.859246    6.383822   -1.576700
C        2.962076    4.804358   -0.613008
H        3.446821    5.481321    0.087903
C        3.240591    3.437401   -0.547482
C        0.871464    2.182357   -3.325278
H        1.298269    1.168196   -3.285817
C       -0.573763    2.096551   -2.832978
H       -1.043245    3.091607   -2.825561
H       -0.612291    1.700370   -1.806510
H       -1.184101    1.448998   -3.475088
C        0.907256    2.665453   -4.774665
H        0.373284    1.967161   -5.430861
H        1.930743    2.771696   -5.155599
H        0.418166    3.641775   -4.883628
C        4.203080    2.907079    0.499401
H        3.878965    1.883224    0.754827
C        4.159869    3.707720    1.795445
H        4.574714    4.716877    1.676629
H        4.753579    3.209551    2.570284
H        3.131788    3.803672    2.168244
C        5.629670    2.802647   -0.039020
H        6.000418    3.784243   -0.364916
H        5.694927    2.116442   -0.892949
H        6.311559    2.428558    0.736836
H        1.312759    0.040867    3.624855
C        0.306376   -0.364481    3.685567
C       -0.774078    0.491781    3.957661
C        0.100451   -1.741521    3.528923
C       -2.043639   -0.074993    4.134071
C       -1.172435   -2.283859    3.703766
H        0.948168   -2.383510    3.290415
C       -2.239262   -1.449565    4.032770
H       -3.235125   -1.871240    4.169204
H       -2.886458    0.586115    4.345355
H       -1.328649   -3.355204    3.577378
C       -0.553955    1.966019    4.109692
H        0.385579    2.275803    3.635232
H       -1.367664    2.541863    3.651201
H       -0.505272    2.260007    5.168212
162
Int-2a-toluene_ortho2.log
Pd       -0.015975    0.087762    1.130510
Al        2.024358    0.204389   -0.096387
N        3.426402   -1.195100   -0.228293
N        2.624724    0.966769   -1.835154
C        4.077537   -1.579640   -1.331509
C        4.105766   -0.805483   -2.498334
H        4.739595   -1.167366   -3.303056
C        3.545733    0.468351   -2.667025
C        4.878479   -2.849591   -1.319809
H        5.635962   -2.838226   -0.525992
H        5.377593   -3.017057   -2.278318
H        4.229438   -3.709844   -1.110436
C        4.078444    1.305737   -3.796560
H        3.301537    1.884512   -4.305840
H        4.606533    0.689224   -4.530002
H        4.797161    2.036445   -3.398604
C        3.749038   -1.847996    1.011048
C        4.718059   -1.231439    1.836685
C        5.076459   -1.872226    3.024272
H        5.826943   -1.420282    3.670936
C        4.469181   -3.061167    3.414646
H        4.758804   -3.540579    4.348319
C        3.477973   -3.618624    2.620246
H        2.978807   -4.533634    2.940964
C        3.098829   -3.029843    1.409753
C        5.332417    0.106356    1.457912
H        4.527562    0.703288    0.991146
C        5.834032    0.905238    2.655281
H        5.062807    1.020404    3.425749
H        6.139903    1.908336    2.332616
H        6.713528    0.441038    3.120592
C        6.459946   -0.028940    0.432357
H        7.265102   -0.665235    0.825086
H        6.894505    0.954746    0.208441
H        6.120410   -0.457732   -0.516128
C        1.982688   -3.655746    0.600769
H        1.930693   -3.129983   -0.360993
C        0.635003   -3.463492    1.296734
H       -0.173352   -3.910765    0.703472
H        0.399327   -2.394002    1.426115
H        0.631967   -3.941476    2.288158
C        2.222688   -5.137201    0.314386
H        3.192530   -5.321654   -0.166391
H        1.435839   -5.527075   -0.344292
H        2.198283   -5.734652    1.235430
C        2.137157    2.291578   -2.096622
C        0.950261    2.446831   -2.845112
C        0.524341    3.744698   -3.133409
H       -0.383555    3.891845   -3.716696
C        1.226527    4.855338   -2.676430
H        0.874520    5.858055   -2.915284
C        2.357390    4.681424   -1.891519
H        2.883624    5.553168   -1.502512
C        2.832059    3.403185   -1.583281
C        0.171973    1.241492   -3.341931
H        0.263574    0.460995   -2.567132
C       -1.315053    1.514870   -3.536033
H       -1.505363    2.196803   -4.376081
H       -1.780394    1.945109   -2.640640
H       -1.843956    0.579551   -3.761926
C        0.744204    0.683097   -4.646617
H        0.768553    1.458505   -5.425192
H        0.114404   -0.137426   -5.016623
H        1.759603    0.288939   -4.531471
C        4.026867    3.249878   -0.661339
H        4.369681    2.205111   -0.715846
C        3.605189    3.525301    0.785279
H        3.232397    4.553653    0.891673
H        4.451856    3.400707    1.473811
H        2.802577    2.846464    1.109378
C        5.204322    4.136150   -1.058664
H        5.506108    3.977776   -2.101720
H        6.072441    3.928200   -0.420516
H        4.969238    5.202051   -0.943083
Al       -2.087887   -0.232120    0.028838
N       -3.502229    1.095253   -0.403624
N       -2.811091   -1.464540   -1.368346
C       -4.297938    1.120092   -1.476211
C       -4.339146    0.079792   -2.412616
H       -5.007818    0.217133   -3.257459
C       -3.706063   -1.166444   -2.318647
C       -5.224329    2.282836   -1.689860
H       -4.680044    3.233431   -1.624428
H       -5.995568    2.325100   -0.910430
H       -5.720627    2.223901   -2.662416
C       -4.087322   -2.200738   -3.339676
H       -3.240377   -2.434614   -3.996883
H       -4.916476   -1.855329   -3.962894
H       -4.373554   -3.146346   -2.863274
C       -3.768433    2.047758    0.640194
C       -4.777517    1.736636    1.576713
C       -5.069761    2.664296    2.578184
H       -5.847214    2.431102    3.306638
C       -4.382482    3.868024    2.666459
H       -4.629115    4.585270    3.447706
C       -3.359262    4.134802    1.768356
H       -2.792114    5.062100    1.857086
C       -3.018743    3.232972    0.755512
C       -5.505392    0.405344    1.578161
H       -5.196051   -0.166363    0.691174
C       -5.095069   -0.403201    2.809523
H       -5.347214    0.130277    3.736061
H       -4.011091   -0.590835    2.819433
H       -5.611781   -1.372252    2.831859
C       -7.022376    0.567160    1.515193
H       -7.516609   -0.411876    1.478537
H       -7.337136    1.133180    0.629688
H       -7.409041    1.094697    2.397009
C       -1.854326    3.566489   -0.152411
H       -1.708705    2.726256   -0.845486
C       -2.136035    4.823558   -0.973690
H       -3.013863    4.703289   -1.623268
H       -1.277069    5.069555   -1.608514
H       -2.326421    5.688271   -0.323693
C       -0.556356    3.704601    0.642832
H        0.285267    3.906844   -0.034348
H       -0.326984    2.773681    1.185425
H       -0.610107    4.527579    1.370997
C       -2.356410   -2.825446   -1.278721
C       -1.354526   -3.317746   -2.138254
C       -0.986596   -4.662305   -2.029945
H       -0.208618   -5.051812   -2.687511
C       -1.586195   -5.505076   -1.105630
H       -1.293770   -6.552393   -1.046438
C       -2.540924   -4.994934   -0.234684
H       -2.984574   -5.649513    0.513089
C       -2.929009   -3.654383   -0.287024
C       -0.613817   -2.444899   -3.132843
H       -1.114178   -1.465152   -3.178389
C        0.815272   -2.212893   -2.642800
H        1.358864   -3.166176   -2.560508
H        0.809175   -1.742698   -1.647667
H        1.381266   -1.568659   -3.327289
C       -0.590767   -3.041137   -4.539986
H       -0.107315   -2.351996   -5.243701
H       -1.594967   -3.263227   -4.921751
H       -0.019923   -3.978120   -4.567444
C       -3.953314   -3.118634    0.696197
H       -3.700307   -2.060859    0.888000
C       -3.899929   -3.823661    2.046186
H       -4.251136   -4.862021    1.988713
H       -4.544448   -3.309817    2.768462
H       -2.879956   -3.831198    2.451462
C       -5.367222   -3.145618    0.116404
H       -5.659982   -4.168245   -0.158922
H       -5.455494   -2.516163   -0.778378
H       -6.095285   -2.776750    0.851600
H       -0.930263   -0.785452    3.616603
C       -0.078208   -0.118091    3.730314
C        1.217053   -0.639558    3.802220
C       -0.296062    1.268101    3.859233
C        2.302305    0.203696    4.047896
C        0.810004    2.097787    4.062484
C        2.096772    1.572391    4.179009
H        2.940154    2.240312    4.355495
H        3.301673   -0.220336    4.125410
H        0.650816    3.173836    4.148588
H        1.378748   -1.711758    3.691538
C       -1.685168    1.824765    3.818466
H       -2.283324    1.486420    4.676965
H       -1.682178    2.920341    3.826321
H       -2.217254    1.499359    2.912442
162
Int-2a-toluene_para.log
Pd        0.027596    0.257996   -1.114834
Al       -1.961442    0.001114    0.167056
N       -3.086649   -1.635837    0.059327
N       -2.644844    0.348932    2.010946
C       -3.691052   -2.277531    1.062858
C       -3.827174   -1.720917    2.341849
H       -4.398432   -2.300902    3.061067
C       -3.450595   -0.432174    2.740479
C       -4.322373   -3.618631    0.823599
H       -5.018484   -3.585720   -0.023746
H       -4.860023   -3.970696    1.708329
H       -3.559680   -4.364015    0.564769
C       -4.066781    0.089670    4.009921
H       -3.380812    0.704159    4.601004
H       -4.441606   -0.729747    4.630384
H       -4.922693    0.734076    3.762742
C       -3.241020   -2.147376   -1.275139
C       -4.202381   -1.524131   -2.104187
C       -4.383615   -2.023776   -3.395371
H       -5.122913   -1.562998   -4.048367
C       -3.629218   -3.091595   -3.869363
H       -3.789490   -3.467636   -4.878702
C       -2.657580   -3.658524   -3.057516
H       -2.041304   -4.472959   -3.439901
C       -2.436938   -3.197977   -1.756049
C       -5.015079   -0.339777   -1.607703
H       -4.328949    0.292569   -1.013070
C       -5.553703    0.536577   -2.731586
H       -4.762576    0.834374   -3.429191
H       -5.998194    1.450466   -2.318800
H       -6.342097    0.030957   -3.305056
C       -6.163625   -0.758691   -0.687944
H       -6.850823   -1.438934   -1.209832
H       -6.742528    0.120969   -0.374342
H       -5.814779   -1.260337    0.221344
C       -1.308623   -3.799306   -0.943958
H       -1.378596   -3.403777    0.077876
C        0.042374   -3.361499   -1.510836
H        0.867123   -3.768337   -0.909253
H        0.138605   -2.264286   -1.512248
H        0.167481   -3.718789   -2.544449
C       -1.373987   -5.323829   -0.866435
H       -2.340482   -5.689601   -0.495751
H       -0.588431   -5.701986   -0.199152
H       -1.209875   -5.783193   -1.850254
C       -2.394011    1.675520    2.498252
C       -1.218425    1.927173    3.236150
C       -1.032892    3.210715    3.755358
H       -0.146185    3.420431    4.352046
C       -1.952067    4.227348    3.521874
H       -1.782116    5.221351    3.932576
C       -3.075947    3.973790    2.747493
H       -3.781164    4.778803    2.540515
C       -3.320630    2.701008    2.225091
C       -0.216235    0.823937    3.521869
H       -0.268960    0.109496    2.684150
C        1.226333    1.309833    3.604746
H        1.393283    1.998011    4.444517
H        1.545551    1.816028    2.686032
H        1.901448    0.457701    3.759470
C       -0.576878    0.073747    4.805302
H       -0.648382    0.765780    5.656068
H        0.195646   -0.668352    5.045579
H       -1.531857   -0.458507    4.724445
C       -4.533647    2.474500    1.342987
H       -4.670085    1.389592    1.215006
C       -4.287118    3.071514   -0.044197
H       -4.116093    4.155274    0.020371
H       -5.150591    2.904390   -0.702816
H       -3.402051    2.623274   -0.519503
C       -5.819306    3.031334    1.949309
H       -5.996799    2.648540    2.962270
H       -6.684075    2.762320    1.330391
H       -5.797867    4.126868    2.012684
Al        2.087113   -0.056285    0.008736
N        3.252837    1.524574    0.371992
N        3.110619   -1.148796    1.297408
C        4.182346    1.641305    1.318415
C        4.441636    0.620976    2.250888
H        5.157735    0.857019    3.033171
C        3.986417   -0.701596    2.209728
C        5.051480    2.864861    1.383016
H        5.888620    2.768243    0.677789
H        5.479854    2.991979    2.381914
H        4.509900    3.773814    1.102067
C        4.534532   -1.655094    3.232697
H        3.732118   -2.016379    3.890052
H        5.298437   -1.180428    3.854475
H        4.966932   -2.545919    2.760573
C        3.161729    2.513867   -0.667088
C        4.090121    2.489801   -1.727372
C        3.950112    3.421002   -2.760690
H        4.660692    3.405098   -3.587609
C        2.913681    4.343348   -2.762159
H        2.818375    5.060684   -3.575740
C        1.986469    4.331591   -1.727395
H        1.161886    5.042561   -1.739116
C        2.078398    3.419593   -0.673481
C        5.171272    1.433023   -1.844429
H        5.204532    0.852903   -0.910057
C        4.815880    0.465371   -2.974152
H        4.753466    0.993537   -3.935115
H        3.842876   -0.016254   -2.797689
H        5.577518   -0.319330   -3.073153
C        6.558831    2.028818   -2.072842
H        7.323025    1.241399   -2.070710
H        6.827138    2.761811   -1.301915
H        6.622485    2.539515   -3.042401
C        1.068327    3.458757    0.453850
H        0.945423    2.427271    0.820959
C        1.592760    4.325235    1.599499
H        2.512238    3.914886    2.037594
H        0.847281    4.400945    2.400294
H        1.815269    5.342382    1.247267
C       -0.318699    3.913224    0.015407
H       -1.033515    3.760190    0.834173
H       -0.670276    3.326550   -0.845040
H       -0.348136    4.980899   -0.246003
C        2.919054   -2.566817    1.151919
C        2.003526   -3.274618    1.953953
C        1.862086   -4.651040    1.750006
H        1.148899   -5.205026    2.361092
C        2.601682   -5.320093    0.787135
H        2.484059   -6.394069    0.651262
C        3.472943   -4.603492   -0.023850
H        4.025974   -5.125447   -0.802106
C        3.633903   -3.224223    0.122767
C        1.121161   -2.608669    2.990037
H        1.447883   -1.563359    3.102631
C       -0.328962   -2.591242    2.504134
H       -0.698785   -3.613251    2.331626
H       -0.416216   -2.039948    1.555050
H       -0.995352   -2.119145    3.237572
C        1.217368   -3.294344    4.352763
H        0.612206   -2.766502    5.099938
H        2.249177   -3.340636    4.723434
H        0.842458   -4.324783    4.309327
C        4.550723   -2.460791   -0.816096
H        4.114059   -1.455802   -0.950949
C        4.628032   -3.091967   -2.201267
H        5.151357   -4.056625   -2.189779
H        5.181231   -2.440524   -2.886759
H        3.627388   -3.252848   -2.623056
C        5.947554   -2.264775   -0.227017
H        6.425279   -3.231683   -0.017189
H        5.922143   -1.690180    0.707064
H        6.591144   -1.719229   -0.930739
H        1.059330   -0.719783   -3.563062
C        0.262137    0.012701   -3.652215
C       -1.016918   -0.373902   -4.065274
C        0.521643    1.370216   -3.400808
C       -2.010250    0.583711   -4.261133
H       -1.234932   -1.425920   -4.247977
C       -0.498758    2.311067   -3.556732
H        1.523347    1.694602   -3.114641
C       -1.773634    1.935695   -3.998231
H       -2.996219    0.265700   -4.603166
H       -0.289517    3.360855   -3.343958
C       -2.868872    2.950869   -4.117654
H       -3.371614    3.105740   -3.150756
H       -2.489281    3.928887   -4.437249
H       -3.640045    2.638467   -4.832304
138
Int-2b_cc-PPdAl.log
Pd       -0.444247    0.539644   -0.339440
P       -2.677875   -0.062426   -0.007880
C       -3.116824   -1.554318   -1.036846
H       -4.189147   -1.781968   -0.900763
C       -2.326577   -2.807469   -0.649985
H       -1.243914   -2.590733   -0.717068
H       -2.519862   -3.084043    0.396772
C       -2.685785   -3.977935   -1.559070
H       -2.124855   -4.872312   -1.257838
H       -3.753855   -4.222680   -1.430830
C       -2.421542   -3.642404   -3.020359
H       -2.681297   -4.490238   -3.669657
H       -1.340915   -3.463394   -3.151339
C       -3.191022   -2.393627   -3.433485
H       -4.272868   -2.604984   -3.392203
H       -2.969169   -2.127286   -4.476402
C       -2.872580   -1.220149   -2.514079
H       -3.454168   -0.333677   -2.811610
H       -1.810097   -0.935295   -2.624192
C       -4.039964    1.135471   -0.492270
H       -3.644233    1.546677   -1.437708
C       -5.442774    0.600471   -0.801128
H       -5.892735    0.155255    0.098338
H       -5.395281   -0.202070   -1.550207
C       -6.350295    1.716869   -1.313323
H       -5.954029    2.087063   -2.274201
H       -7.353948    1.322785   -1.524864
C       -6.422081    2.875374   -0.326742
H       -6.884441    2.523593    0.610650
H       -7.072837    3.672206   -0.712002
C       -5.029125    3.415316   -0.028660
H       -5.077044    4.240624    0.695497
H       -4.601857    3.836210   -0.953096
C       -4.105868    2.315050    0.483479
H       -3.092274    2.709666    0.660183
H       -4.480224    1.964733    1.460087
C       -3.039551   -0.647910    1.727677
H       -2.466987   -1.590371    1.765682
C       -2.401147    0.260571    2.783029
H       -1.345418    0.421675    2.514892
H       -2.876098    1.254881    2.767281
C       -2.525312   -0.335558    4.181114
H       -2.098525    0.351146    4.926217
H       -1.924305   -1.258408    4.230517
C       -3.971215   -0.673104    4.526245
H       -4.035926   -1.123499    5.526160
H       -4.562865    0.256580    4.566142
C       -4.576320   -1.601146    3.479497
H       -5.620047   -1.838910    3.727362
H       -4.028798   -2.559110    3.484298
C       -4.487208   -0.984618    2.086021
H       -5.094662   -0.065149    2.067786
H       -4.925791   -1.661008    1.336903
Al        1.731068   -0.153275    0.303728
N        2.672014   -1.877498    0.482656
N        3.350265    0.811332    0.894740
C        3.888423   -2.100980    0.994439
C        4.700082   -1.077391    1.501275
H        5.647197   -1.383003    1.936340
C        4.468142    0.301518    1.420072
C        4.437342   -3.498847    1.027700
H        3.841384   -4.147440    1.682527
H        5.471363   -3.511283    1.382158
H        4.399073   -3.958118    0.032430
C        5.553344    1.222110    1.898825
H        6.053111    1.710649    1.051668
H        6.311143    0.680814    2.471919
H        5.144861    2.030191    2.516952
C        1.943231   -2.991622   -0.057124
C        1.261042   -3.870635    0.810334
C        0.570629   -4.947968    0.253811
H        0.036440   -5.635248    0.909540
C        0.544427   -5.154023   -1.121130
H        0.011249   -6.007600   -1.537329
C        1.179965   -4.252884   -1.962493
H        1.135946   -4.398963   -3.042451
C        1.879554   -3.154029   -1.454290
C        1.202684   -3.617740    2.303820
H        2.043714   -2.964887    2.575656
C       -0.081581   -2.860287    2.647670
H       -0.177327   -1.936401    2.055547
H       -0.106518   -2.594086    3.712757
H       -0.965085   -3.480074    2.434236
C        1.321768   -4.889200    3.138315
H        0.450179   -5.543940    3.012791
H        1.383868   -4.642496    4.204868
H        2.212325   -5.473999    2.874298
C        2.525323   -2.186234   -2.426319
H        3.022606   -1.393931   -1.845655
C        1.464413   -1.517243   -3.300596
H        1.919049   -0.772801   -3.968387
H        0.713476   -1.008567   -2.674979
H        0.941445   -2.252110   -3.928735
C        3.598592   -2.864128   -3.275593
H        4.384533   -3.313051   -2.655329
H        4.073611   -2.141774   -3.951347
H        3.172331   -3.662955   -3.896716
C        3.286168    2.223707    0.648658
C        3.942506    2.742859   -0.489846
C        3.841074    4.109847   -0.750758
H        4.336432    4.524138   -1.627839
C        3.102687    4.947579    0.077769
H        3.035399    6.011967   -0.140807
C        2.437823    4.415381    1.172610
H        1.845478    5.068996    1.813828
C        2.503640    3.051129    1.475656
C        4.638639    1.831108   -1.483364
H        4.939039    0.909124   -0.965013
C        3.643923    1.431647   -2.576634
H        3.321283    2.312240   -3.149223
H        2.736708    0.975259   -2.147468
H        4.089312    0.712437   -3.277607
C        5.896874    2.439779   -2.093498
H        5.666506    3.294141   -2.742213
H        6.416139    1.700275   -2.714451
H        6.598334    2.788351   -1.325214
C        1.742833    2.532269    2.679150
H        1.832494    1.435767    2.695572
C        0.255303    2.864919    2.579127
H        0.083717    3.950078    2.558497
H       -0.288389    2.462354    3.443810
H       -0.184352    2.427399    1.667423
C        2.341219    3.066381    3.980222
H        3.398910    2.793694    4.086761
H        1.802558    2.669526    4.849569
H        2.278509    4.162071    4.023667
H        0.428876    1.337310   -2.930960
C       -0.213548    2.134392   -2.562977
C       -1.472981    2.345140   -3.128715
C        0.245736    2.979757   -1.544723
C       -2.275399    3.392220   -2.676467
H       -1.825325    1.688733   -3.923887
C       -0.572752    4.009444   -1.077567
H        1.243285    2.840851   -1.129673
C       -1.829884    4.216600   -1.643603
H       -3.257608    3.555609   -3.120906
H       -0.217215    4.653726   -0.273942
H       -2.464238    5.024829   -1.280501
141
Int-2b-toluene_meta1.log
Pd        0.599347    0.025193   -0.769384
P        2.230730   -0.260359    0.857560
C        2.285791    1.279120    1.909368
H        3.061330    1.168451    2.688443
C        0.950188    1.566617    2.602750
H        0.155207    1.592940    1.834460
H        0.688070    0.749235    3.291693
C        0.981897    2.891400    3.359936
H       -0.000424    3.084854    3.816330
H        1.702434    2.821323    4.192106
C        1.374797    4.048172    2.449734
H        1.403789    4.991248    3.013673
H        0.600481    4.169506    1.674448
C        2.710756    3.775827    1.771578
H        3.510491    3.728951    2.530109
H        2.976540    4.599098    1.092916
C        2.656728    2.461162    1.005706
H        3.607347    2.272986    0.485265
H        1.886663    2.527008    0.215351
C        4.033545   -0.454366    0.366965
H        4.104820    0.228039   -0.499771
C        5.119176   -0.024985    1.360716
H        5.083541   -0.655205    2.262149
H        4.949106    1.005909    1.700812
C        6.505780   -0.128910    0.730207
H        6.565822    0.576609   -0.116373
H        7.274764    0.183574    1.450284
C        6.780984   -1.538255    0.222180
H        6.785642   -2.235256    1.076944
H        7.779920   -1.598788   -0.230966
C        5.712490   -1.967657   -0.775021
H        5.896389   -2.993134   -1.124596
H        5.768408   -1.318149   -1.662146
C        4.315339   -1.861297   -0.173040
H        3.550260   -2.136011   -0.916259
H        4.229811   -2.593295    0.646833
C        1.816889   -1.608761    2.079582
H        0.912755   -1.201080    2.568025
C        1.365740   -2.898144    1.379013
H        0.585542   -2.654922    0.639506
H        2.202902   -3.330620    0.809392
C        0.863997   -3.929084    2.384391
H        0.582180   -4.855416    1.864676
H       -0.057184   -3.549900    2.856281
C        1.895839   -4.209270    3.470853
H        1.508554   -4.940134    4.193983
H        2.789095   -4.668186    3.015085
C        2.305381   -2.922499    4.177455
H        3.055972   -3.126307    4.953630
H        1.429166   -2.498726    4.695736
C        2.839513   -1.898642    3.179900
H        3.761589   -2.297726    2.727675
H        3.126384   -0.970011    3.696076
Al       -1.752005    0.129150   -0.884483
N       -3.179562    1.413260   -0.447738
N       -3.097065   -1.290437   -1.136736
C       -4.436861    1.337046   -0.901384
C       -4.970715    0.169621   -1.466035
H       -5.996242    0.226738   -1.818923
C       -4.372705   -1.100343   -1.475331
C       -5.336055    2.534347   -0.790370
H       -5.424370    2.869338    0.250705
H       -6.336343    2.320385   -1.176001
H       -4.920783    3.384582   -1.347136
C       -5.223628   -2.277589   -1.849869
H       -6.171564   -1.960904   -2.293455
H       -5.450629   -2.888417   -0.966186
H       -4.700433   -2.939379   -2.550400
C       -2.788230    2.580075    0.291580
C       -2.830827    2.523932    1.702409
C       -2.504804    3.679050    2.416786
H       -2.543245    3.664442    3.504429
C       -2.113082    4.843874    1.766857
H       -1.859630    5.731526    2.344721
C       -2.001587    4.854646    0.384109
H       -1.643059    5.751421   -0.121560
C       -2.326159    3.728571   -0.377694
C       -3.190316    1.237637    2.425972
H       -2.735516    0.412882    1.849546
C       -2.616051    1.173476    3.836704
H       -1.542458    1.395835    3.851238
H       -2.757562    0.172198    4.259472
H       -3.116344    1.878220    4.513977
C       -4.697979    0.979927    2.470908
H       -5.221306    1.811615    2.962643
H       -4.913299    0.068182    3.044952
H       -5.132365    0.845954    1.473879
C       -2.092623    3.751240   -1.874516
H       -2.558249    2.854621   -2.309207
C       -0.589473    3.667977   -2.152240
H       -0.385740    3.632130   -3.230951
H       -0.158622    2.764495   -1.693353
H       -0.067220    4.542526   -1.736723
C       -2.704966    4.972627   -2.555367
H       -3.779282    5.065640   -2.350543
H       -2.573729    4.913805   -3.642453
H       -2.227642    5.903362   -2.222750
C       -2.598510   -2.622248   -0.952691
C       -1.802159   -3.222365   -1.947627
C       -1.274241   -4.492073   -1.696640
H       -0.662223   -4.968918   -2.462834
C       -1.508652   -5.149682   -0.496898
H       -1.084287   -6.136829   -0.320115
C       -2.278328   -4.534209    0.482397
H       -2.442727   -5.038385    1.435822
C       -2.830984   -3.268427    0.279256
C       -1.504834   -2.550568   -3.272519
H       -1.963304   -1.551315   -3.259447
C       -0.002624   -2.357388   -3.470548
H        0.521214   -3.320358   -3.549264
H        0.434388   -1.797420   -2.626092
H        0.193041   -1.794148   -4.393121
C       -2.112014   -3.328850   -4.439389
H       -1.681446   -4.336668   -4.510874
H       -1.917795   -2.819215   -5.391263
H       -3.198385   -3.443980   -4.335318
C       -3.603677   -2.610343    1.406313
H       -4.005882   -1.653468    1.043306
C       -2.670519   -2.301582    2.576694
H       -2.267798   -3.227364    3.009245
H       -3.206869   -1.770493    3.374238
H       -1.815980   -1.683379    2.264265
C       -4.779495   -3.462056    1.880972
H       -5.469199   -3.707505    1.064021
H       -5.351842   -2.937155    2.656289
H       -4.437310   -4.411162    2.313986
H        1.079522    0.712778   -3.080337
C        2.169133    0.808742   -3.069906
C        2.757149    1.960967   -2.544231
C        2.973594   -0.203777   -3.590471
C        4.144683    2.123085   -2.525056
H        2.122303    2.745635   -2.131811
C        4.358418   -0.047314   -3.594977
H        2.521770   -1.109331   -3.992049
C        4.937444    1.102967   -3.066919
H        4.992707   -0.830453   -4.009013
H        6.023502    1.211578   -3.065382
C        4.773086    3.345380   -1.925000
H        5.440416    3.852986   -2.633272
H        4.015832    4.068631   -1.601418
H        5.382720    3.094883   -1.044664
141
Int-2b-toluene_meta2.log
Pd        0.626495    0.088751   -0.741299
P        2.187183    0.153894    0.979287
C        1.988470    1.773365    1.883945
H        2.705888    1.819140    2.722749
C        0.578643    1.961283    2.454655
H       -0.152373    1.830862    1.635335
H        0.354626    1.178910    3.196103
C        0.406694    3.340105    3.085954
H       -0.621913    3.456415    3.458376
H        1.067561    3.427091    3.964829
C        0.734424    4.451049    2.096874
H        0.612194    5.436905    2.567620
H        0.013352    4.409762    1.264212
C        2.140678    4.283327    1.538853
H        2.879069    4.401793    2.349942
H        2.361740    5.068743    0.802214
C        2.301302    2.909733    0.901562
H        3.309564    2.796723    0.475652
H        1.601787    2.813063    0.051381
C        4.032775    0.148616    0.627260
H        4.088086    0.771547   -0.284080
C        4.977231    0.778602    1.658490
H        4.947449    0.210190    2.600164
H        4.657176    1.799326    1.906742
C        6.412383    0.810724    1.139198
H        6.455179    1.461918    0.249391
H        7.076164    1.264222    1.888311
C        6.896347   -0.582845    0.760652
H        6.917518   -1.216143    1.663320
H        7.927728   -0.546756    0.384051
C        5.969233   -1.206293   -0.274217
H        6.306169   -2.217722   -0.542496
H        6.011963   -0.605802   -1.196056
C        4.527010   -1.244271    0.221070
H        3.861465   -1.667615   -0.548542
H        4.470971   -1.922575    1.088460
C        1.846195   -1.131663    2.288595
H        0.861992   -0.807183    2.673390
C        1.619375   -2.521097    1.675675
H        0.876124   -2.442852    0.865501
H        2.548212   -2.880139    1.206018
C        1.173690   -3.530309    2.728727
H        1.062096   -4.523991    2.273005
H        0.172516   -3.248039    3.092973
C        2.134843   -3.581586    3.910409
H        1.781515   -4.296650    4.666033
H        3.114917   -3.953103    3.567311
C        2.316749   -2.198865    4.524516
H        3.016267   -2.237557    5.371015
H        1.352464   -1.853268    4.933025
C        2.803676   -1.199159    3.479531
H        3.800584   -1.514073    3.130940
H        2.933825   -0.203159    3.929080
Al       -1.718371   -0.078582   -0.930896
N       -3.280607    1.095191   -0.684360
N       -2.911359   -1.646286   -1.057663
C       -4.500467    0.847127   -1.178256
C       -4.898317   -0.424526   -1.615148
H       -5.906912   -0.508588   -2.009036
C       -4.185359   -1.622431   -1.450918
C       -5.505208    1.960366   -1.259787
H       -5.689637    2.405780   -0.274372
H       -6.456526    1.610733   -1.669568
H       -5.128933    2.774429   -1.893048
C       -4.908052   -2.913118   -1.700075
H       -5.870000   -2.744817   -2.191889
H       -5.097701   -3.438344   -0.754464
H       -4.305110   -3.595693   -2.310870
C       -3.047761    2.368953   -0.064190
C       -3.225993    2.474693    1.333341
C       -3.078972    3.732688    1.922125
H       -3.225571    3.842343    2.995150
C       -2.729963    4.846849    1.167378
H       -2.618873    5.817929    1.647641
C       -2.473873    4.704343   -0.188446
H       -2.143263    5.565926   -0.769108
C       -2.615400    3.469165   -0.827453
C       -3.537662    1.252068    2.179562
H       -2.990594    0.407141    1.727201
C       -3.048974    1.392884    3.617113
H       -1.993874    1.687949    3.662868
H       -3.155103    0.441246    4.150449
H       -3.632249    2.135454    4.177226
C       -5.022321    0.881911    2.174085
H       -5.635390    1.720155    2.533070
H       -5.205682    0.028331    2.840970
H       -5.381782    0.598912    1.178525
C       -2.227121    3.342755   -2.286370
H       -2.530673    2.346057   -2.639308
C       -0.704228    3.429878   -2.414151
H       -0.387384    3.307000   -3.458672
H       -0.217941    2.642766   -1.815326
H       -0.336379    4.404384   -2.059870
C       -2.908421    4.381112   -3.174355
H       -4.001916    4.346509   -3.086731
H       -2.650419    4.216804   -4.227418
H       -2.592601    5.400981   -2.919382
C       -2.294987   -2.895763   -0.717875
C       -1.417683   -3.518650   -1.626443
C       -0.777202   -4.695430   -1.228131
H       -0.100039   -5.188781   -1.926063
C       -0.981657   -5.239711    0.032224
H       -0.469068   -6.154865    0.324713
C       -1.836529   -4.602552    0.923207
H       -1.979606   -5.016004    1.922491
C       -2.503424   -3.427772    0.571498
C       -1.145658   -2.966346   -3.010415
H       -1.711398   -2.030511   -3.123055
C        0.333125   -2.626254   -3.184367
H        0.962104   -3.526237   -3.134162
H        0.666285   -1.929733   -2.396075
H        0.506276   -2.149591   -4.158782
C       -1.615853   -3.930223   -4.099192
H       -1.073232   -4.883618   -4.047655
H       -1.442377   -3.506423   -5.096060
H       -2.685852   -4.157755   -4.012255
C       -3.371754   -2.731758    1.601711
H       -3.886800   -1.890756    1.115664
C       -2.502354   -2.152261    2.717309
H       -1.992242   -2.953102    3.269516
H       -3.112107   -1.590256    3.436842
H       -1.727770   -1.478555    2.320561
C       -4.439227   -3.655009    2.185307
H       -5.074625   -4.094573    1.406411
H       -5.089153   -3.106993    2.878997
H       -3.990636   -4.485114    2.746422
H        1.133411    0.805101   -2.997441
C        2.220524    0.931938   -2.985249
C        2.781076    2.157959   -2.618597
C        3.048589   -0.125782   -3.354747
C        4.164175    2.311908   -2.625699
H        2.136040    2.983740   -2.321713
C        4.440292    0.017784   -3.378276
H        2.606840   -1.083873   -3.630504
C        4.985328    1.250272   -3.005929
H        6.069374    1.375971   -3.010807
H        4.608637    3.262511   -2.331565
C        5.313505   -1.125501   -3.801787
H        5.155017   -1.383320   -4.857304
H        6.377183   -0.893464   -3.675759
H        5.100981   -2.032590   -3.220660
141
Int-2b-toluene_ortho1.log
Pd        0.462784   -0.509879   -0.251274
P        2.667568    0.141222    0.142858
C        3.108434    1.682579   -0.809988
H        4.170830    1.924144   -0.630018
C        2.283992    2.907126   -0.407107
H        1.207828    2.672303   -0.510262
H        2.445935    3.152518    0.652585
C        2.646111    4.113408   -1.267882
H        2.054131    4.985449   -0.959061
H        3.702837    4.378065   -1.093509
C        2.442345    3.822195   -2.748871
H        2.710202    4.696688   -3.358496
H        1.371386    3.629293   -2.927149
C        3.246934    2.600688   -3.175553
H        4.323627    2.826216   -3.093928
H        3.061185    2.361667   -4.232611
C        2.916755    1.396106   -2.303182
H        3.516584    0.526193   -2.611318
H        1.861254    1.104748   -2.452798
C        4.084771   -0.997451   -0.335753
H        3.733851   -1.403668   -1.302341
C        5.472750   -0.396682   -0.584410
H        5.866605    0.050315    0.340857
H        5.418008    0.417584   -1.319894
C        6.448263   -1.460058   -1.083901
H        6.102119   -1.827415   -2.065378
H        7.439162   -1.016072   -1.252346
C        6.538518   -2.634822   -0.118791
H        6.951444   -2.283428    0.841520
H        7.237197   -3.393683   -0.496694
C        5.160756   -3.240305    0.115679
H        5.217298   -4.080569    0.821927
H        4.786489   -3.655494   -0.833691
C        4.173025   -2.192868    0.618227
H        3.173545   -2.634919    0.756458
H        4.502640   -1.844620    1.611413
C        2.940863    0.669312    1.911091
H        2.318955    1.579988    1.957769
C        2.309408   -0.304132    2.912013
H        1.281652   -0.527230    2.586731
H        2.850583   -1.263745    2.904516
C        2.324179    0.272757    4.323446
H        1.901456   -0.450141    5.035554
H        1.667138    1.157836    4.353740
C        3.729091    0.685132    4.748981
H        3.715904    1.123369    5.756301
H        4.367176   -0.212059    4.810241
C        4.340546    1.660184    3.749242
H        5.357051    1.943429    4.055637
H        3.747171    2.590612    3.740656
C        4.352387    1.068918    2.341755
H        5.007145    0.182043    2.333580
H        4.789882    1.783661    1.628448
Al       -1.755817    0.142762    0.289646
N       -2.723455    1.858985    0.433276
N       -3.381973   -0.828532    0.831594
C       -3.936101    2.070613    0.958689
C       -4.712284    1.044365    1.515211
H       -5.647500    1.342736    1.979850
C       -4.471653   -0.332432    1.424963
C       -4.524364    3.453040    0.950212
H       -3.944406    4.144417    1.574383
H       -5.555454    3.446913    1.313225
H       -4.509307    3.875128   -0.062130
C       -5.509211   -1.267613    1.973875
H       -6.351127   -0.722786    2.409481
H       -5.075865   -1.916902    2.745701
H       -5.889619   -1.938038    1.192677
C       -2.021725    2.972266   -0.140446
C       -1.381993    3.907518    0.701188
C       -0.717158    4.982846    0.110989
H       -0.213559    5.711709    0.745768
C       -0.670925    5.132053   -1.270812
H       -0.150644    5.980573   -1.713333
C       -1.262358    4.176973   -2.084204
H       -1.199378    4.276966   -3.168525
C       -1.935228    3.077763   -1.542485
C       -1.331053    3.713658    2.204522
H       -2.159034    3.053407    2.496583
C       -0.033354    2.998095    2.586078
H        0.085880    2.055644    2.028564
H       -0.010079    2.771987    3.660521
H        0.837493    3.628893    2.355137
C       -1.484521    5.013233    2.988609
H       -0.624710    5.680247    2.847539
H       -1.553504    4.805749    4.063047
H       -2.383481    5.569754    2.693587
C       -2.518422    2.041877   -2.483843
H       -3.013152    1.269039   -1.876202
C       -1.408086    1.357765   -3.283412
H       -1.817322    0.561795   -3.921422
H       -0.664292    0.906696   -2.606805
H       -0.885790    2.072211   -3.935904
C       -3.584850    2.631065   -3.403973
H       -4.408914    3.079437   -2.834844
H       -4.007487    1.852634   -4.052585
H       -3.168908    3.411207   -4.055237
C       -3.326820   -2.236530    0.557006
C       -3.686016   -2.672012   -0.739371
C       -3.655042   -4.042311   -1.005090
H       -3.931141   -4.401911   -1.994419
C       -3.242087   -4.954762   -0.039907
H       -3.220387   -6.018577   -0.269918
C       -2.817340   -4.499742    1.200134
H       -2.442656   -5.210767    1.937006
C       -2.844014   -3.138982    1.521447
C       -4.026332   -1.670071   -1.828996
H       -3.329004   -0.823385   -1.694076
C       -3.790838   -2.206040   -3.236296
H       -4.530313   -2.968722   -3.514376
H       -2.793269   -2.648415   -3.345423
H       -3.883531   -1.391678   -3.965740
C       -5.445415   -1.111697   -1.716598
H       -6.187673   -1.919326   -1.779318
H       -5.646829   -0.411233   -2.537929
H       -5.611922   -0.569196   -0.779749
C       -2.267731   -2.672930    2.842605
H       -2.504843   -1.605726    2.961503
C       -0.742593   -2.808289    2.810805
H       -0.448858   -3.863647    2.720983
H       -0.293385   -2.412759    3.731737
H       -0.307216   -2.264282    1.956555
C       -2.852500   -3.418655    4.039579
H       -3.947354   -3.349947    4.076563
H       -2.457924   -3.011758    4.978411
H       -2.593598   -4.485107    4.015597
H       -0.509586   -1.629105   -2.511887
C        0.233588   -2.362036   -2.198042
C        1.445928   -2.462503   -2.894687
C       -0.048298   -3.206896   -1.119005
C        2.367100   -3.431690   -2.482439
C        0.883317   -4.164117   -0.721852
H       -0.998635   -3.112302   -0.595808
C        2.089963   -4.277265   -1.410093
H        2.824988   -5.021336   -1.104278
H        3.321688   -3.515271   -3.006601
H        0.665599   -4.816636    0.122948
C        1.729994   -1.571004   -4.066034
H        2.801563   -1.352956   -4.160470
H        1.414527   -2.032956   -5.012274
H        1.199424   -0.614348   -3.980223
141
Int-2b-toluene_ortho2.log
Pd        0.462414   -0.238147    0.416958
P        2.750668    0.158874    0.205540
C        3.073565    1.357976   -1.182084
H        4.163404    1.505376   -1.284876
C        2.433832    2.728457   -0.947065
H        1.346701    2.593385   -0.794509
H        2.819189    3.193170   -0.027659
C        2.687482    3.655727   -2.131075
H        2.231986    4.637346   -1.942559
H        3.772255    3.830582   -2.229046
C        2.154124    3.059042   -3.426625
H        2.353366    3.728026   -4.275649
H        1.058367    2.971675   -3.343520
C        2.745786    1.677646   -3.678016
H        3.827211    1.773669   -3.873671
H        2.308473    1.228200   -4.581741
C        2.529546    0.757330   -2.483272
H        2.972891   -0.230707   -2.677063
H        1.449482    0.576209   -2.336656
C        3.874133   -1.272656   -0.256693
H        3.252227   -1.838933   -0.975037
C        5.195476   -0.948207   -0.962733
H        5.840317   -0.345933   -0.304363
H        5.016540   -0.339613   -1.859075
C        5.933315   -2.224091   -1.358577
H        5.319501   -2.776383   -2.089972
H        6.875341   -1.974332   -1.866200
C        6.189840   -3.113541   -0.149420
H        6.853666   -2.584205    0.554797
H        6.720599   -4.028600   -0.445874
C        4.880241   -3.456880    0.548588
H        5.062632   -4.079084    1.435842
H        4.258489   -4.055383   -0.134308
C        4.111973   -2.198801    0.941403
H        3.149115   -2.461367    1.407491
H        4.690639   -1.660036    1.709883
C        3.486374    1.032944    1.679383
H        2.981670    2.013709    1.620108
C        3.027899    0.420925    3.008208
H        1.936433    0.272305    2.978794
H        3.471156   -0.578922    3.137252
C        3.433551    1.305520    4.182391
H        3.120800    0.847988    5.131063
H        2.896615    2.265989    4.109029
C        4.934325    1.575282    4.186185
H        5.208561    2.228749    5.025553
H        5.472116    0.625861    4.344748
C        5.384787    2.186598    2.864476
H        6.469602    2.361078    2.867213
H        4.911536    3.175345    2.743275
C        4.992056    1.302072    1.683777
H        5.537140    0.346773    1.756541
H        5.306864    1.766038    0.736946
Al       -1.865261    0.248434    0.542860
N       -2.766998    1.971428    0.322430
N       -3.594354   -0.661844    0.716787
C       -4.039085    2.261243    0.616776
C       -4.963655    1.286868    1.016798
H       -5.959496    1.638323    1.269849
C       -4.775244   -0.101322    1.001575
C       -4.524071    3.675679    0.490921
H       -3.894497    4.362722    1.069902
H       -5.559137    3.774895    0.828057
H       -4.462733    4.018050   -0.549911
C       -5.964731   -0.972516    1.281951
H       -6.872720   -0.378048    1.413211
H       -5.809390   -1.571428    2.188664
H       -6.126165   -1.690243    0.467952
C       -1.951483    3.005122   -0.255992
C       -1.180325    3.847901    0.566071
C       -0.437260    4.863175   -0.042234
H        0.163885    5.525614    0.581627
C       -0.443198    5.034904   -1.420237
H        0.128703    5.842284   -1.875029
C       -1.159667    4.153082   -2.219907
H       -1.128168    4.262175   -3.304333
C       -1.914007    3.119681   -1.660370
C       -1.091440    3.656320    2.066388
H       -1.816977    2.882073    2.354334
C        0.300749    3.146675    2.446453
H        0.541669    2.217345    1.903686
H        0.360572    2.941034    3.523729
H        1.070826    3.894016    2.203873
C       -1.435249    4.927903    2.839004
H       -0.715371    5.730578    2.632451
H       -1.412056    4.741848    3.919625
H       -2.432441    5.310034    2.585403
C       -2.604390    2.120465   -2.569760
H       -3.273291    1.498924   -1.955358
C       -1.562690    1.190869   -3.199565
H       -2.044460    0.425009   -3.823098
H       -0.961846    0.681210   -2.428554
H       -0.867842    1.754402   -3.839161
C       -3.459928    2.787088   -3.643557
H       -4.213782    3.455344   -3.209529
H       -3.984297    2.032755   -4.243094
H       -2.851095    3.382495   -4.336040
C       -3.519538   -2.089261    0.574137
C       -3.464377   -2.631312   -0.730171
C       -3.387563   -4.020595   -0.858546
H       -3.342793   -4.464704   -1.850422
C       -3.349089   -4.848460    0.257666
H       -3.288658   -5.928105    0.131863
C       -3.352587   -4.293366    1.529158
H       -3.276163   -4.942652    2.401183
C       -3.426044   -2.910165    1.713761
C       -3.472037   -1.734106   -1.957490
H       -2.784817   -0.892984   -1.743621
C       -2.951663   -2.423617   -3.213420
H       -3.651108   -3.190250   -3.572811
H       -1.977543   -2.899768   -3.053264
H       -2.839133   -1.693050   -4.023630
C       -4.850140   -1.132273   -2.241785
H       -5.595391   -1.925048   -2.393547
H       -4.819247   -0.528261   -3.158461
H       -5.204601   -0.481389   -1.435225
C       -3.301117   -2.332034    3.109407
H       -3.612599   -1.278293    3.076576
C       -1.833406   -2.363072    3.544253
H       -1.467990   -3.398261    3.594543
H       -1.707797   -1.912090    4.537027
H       -1.190291   -1.819368    2.836024
C       -4.184448   -3.042413    4.131513
H       -5.236744   -3.070798    3.820225
H       -4.133430   -2.534726    5.102065
H       -3.864340   -4.079228    4.295049
H       -0.386560   -1.861068   -1.479097
C        0.418481   -2.549500   -1.744348
C        1.060675   -2.442885   -2.976171
C        0.794143   -3.531987   -0.817501
C        2.095310   -3.316944   -3.307178
C        1.816477   -4.415469   -1.173831
C        2.466744   -4.309947   -2.402766
H        3.267441   -5.005778   -2.652929
H        2.600275   -3.231679   -4.268466
H        2.114505   -5.193279   -0.468720
H        0.750259   -1.668177   -3.679110
C        0.147799   -3.590741    0.531119
H        0.161766   -4.603756    0.954472
H        0.667163   -2.921235    1.238065
H       -0.891714   -3.242490    0.496478
141
Int-2b-toluene_para.log
Pd        0.387922   -0.282166   -0.203697
P        2.405026    0.519436    0.629053
C        2.945929    2.045311   -0.292392
H        3.945484    2.354214    0.062678
C        1.985850    3.220441   -0.088093
H        0.965621    2.901433   -0.371998
H        1.935648    3.507042    0.972712
C        2.406066    4.426351   -0.921445
H        1.706177    5.256762   -0.755503
H        3.393069    4.779671   -0.578212
C        2.484111    4.077765   -2.401761
H        2.795330    4.950785   -2.992407
H        1.475168    3.802532   -2.751152
C        3.427919    2.904472   -2.634822
H        4.458033    3.208935   -2.383872
H        3.440187    2.622473   -3.697825
C        3.032806    1.703806   -1.784425
H        3.726437    0.866805   -1.956127
H        2.039665    1.335513   -2.098479
C        3.879504   -0.616292    0.412036
H        3.676326   -1.067496   -0.577317
C        5.281487   -0.003401    0.343858
H        5.538769    0.466456    1.306055
H        5.323340    0.794177   -0.410185
C        6.316823   -1.074055    0.008807
H        6.093832   -1.476636   -0.994258
H        7.320230   -0.630050   -0.049940
C        6.290460   -2.210627    1.023273
H        6.589257   -1.819062    2.009969
H        7.029674   -2.980566    0.760781
C        4.897476   -2.819840    1.124422
H        4.874237   -3.610741    1.887010
H        4.643030   -3.299810    0.167353
C        3.842794   -1.762301    1.428614
H        2.837731   -2.211830    1.450662
H        4.027139   -1.358153    2.437858
C        2.367854    1.101071    2.399057
H        1.716546    1.989443    2.319639
C        1.618178    0.129499    3.316484
H        0.673049   -0.160109    2.833119
H        2.196703   -0.799207    3.439727
C        1.374582    0.752223    4.686432
H        0.855503    0.039674    5.343099
H        0.699858    1.617222    4.572021
C        2.678719    1.219268    5.324397
H        2.488229    1.687101    6.299943
H        3.318227    0.342852    5.521230
C        3.425604    2.182383    4.408002
H        4.372660    2.498048    4.867091
H        2.823495    3.097386    4.277519
C        3.679709    1.559861    3.036937
H        4.353595    0.695397    3.155300
H        4.203954    2.273237    2.383333
Al       -1.978955   -0.182720   -0.319329
N       -3.111546    1.404151   -0.527192
N       -3.539809   -1.278161    0.151509
C       -4.445003    1.480570   -0.442616
C       -5.250730    0.382459   -0.114992
H       -6.320499    0.564547   -0.070290
C       -4.824231   -0.912420    0.206526
C       -5.128493    2.796201   -0.679025
H       -4.871347    3.517025    0.108176
H       -6.215624    2.682608   -0.697409
H       -4.800791    3.251203   -1.621425
C       -5.865448   -1.900225    0.649844
H       -6.873354   -1.542760    0.420946
H       -5.804819   -2.063335    1.734424
H       -5.718142   -2.881327    0.184741
C       -2.379599    2.615274   -0.779698
C       -2.093212    3.483317    0.294116
C       -1.417207    4.674079    0.021112
H       -1.185116    5.354701    0.840612
C       -1.023868    4.998545   -1.271965
H       -0.512894    5.939567   -1.470559
C       -1.256889    4.101335   -2.304966
H       -0.911967    4.336977   -3.312463
C       -1.920866    2.892056   -2.081101
C       -2.422235    3.116120    1.728736
H       -3.130238    2.273967    1.718673
C       -1.152604    2.634058    2.436595
H       -0.684864    1.794718    1.895477
H       -1.374519    2.306802    3.461296
H       -0.410860    3.444579    2.495500
C       -3.074628    4.257484    2.503924
H       -2.389184    5.104802    2.633172
H       -3.365334    3.924062    3.507400
H       -3.973640    4.637156    2.001811
C       -2.078407    1.916900   -3.230504
H       -2.648650    1.048575   -2.867978
C       -0.704706    1.410734   -3.675428
H       -0.801126    0.636199   -4.448550
H       -0.157582    0.980831   -2.821377
H       -0.094999    2.226404   -4.091227
C       -2.853709    2.518845   -4.399979
H       -3.854136    2.852702   -4.097668
H       -2.973188    1.784683   -5.206135
H       -2.330915    3.386639   -4.823088
C       -3.171019   -2.609970    0.538456
C       -2.838834   -3.541367   -0.468202
C       -2.427387   -4.815299   -0.069502
H       -2.167596   -5.553960   -0.825352
C       -2.332889   -5.153878    1.275313
H       -2.010390   -6.153086    1.563330
C       -2.635296   -4.212608    2.250473
H       -2.534476   -4.477964    3.302236
C       -3.052311   -2.924856    1.906005
C       -2.932986   -3.171433   -1.937751
H       -2.561197   -2.135316   -2.032778
C       -2.058724   -4.032722   -2.840403
H       -2.436708   -5.060943   -2.917983
H       -1.021778   -4.077595   -2.487804
H       -2.046101   -3.618616   -3.855433
C       -4.378125   -3.183816   -2.438366
H       -4.834922   -4.171702   -2.288599
H       -4.416412   -2.958902   -3.511668
H       -5.001085   -2.441984   -1.926311
C       -3.279915   -1.881028    2.984300
H       -3.913173   -1.084104    2.568535
C       -1.949557   -1.232367    3.372519
H       -1.260667   -1.975961    3.796853
H       -2.096953   -0.441062    4.120139
H       -1.444553   -0.790815    2.499201
C       -3.993985   -2.434986    4.213420
H       -4.926086   -2.951087    3.950050
H       -4.240137   -1.625071    4.910365
H       -3.367210   -3.148482    4.763072
H        0.386441   -1.296818   -2.552431
C        1.349757   -1.807214   -2.562512
C        2.379272   -1.381942   -3.398384
C        1.557628   -2.901896   -1.718849
C        3.600464   -2.055422   -3.404474
H        2.232350   -0.515091   -4.043453
C        2.772799   -3.578485   -1.740541
H        0.761424   -3.211290   -1.038431
C        3.812371   -3.171839   -2.590173
H        4.403388   -1.717398   -4.061441
H        2.925378   -4.437765   -1.085407
C        5.107445   -3.926865   -2.638069
H        4.980573   -4.915695   -3.099177
H        5.865838   -3.390707   -3.219890
H        5.521263   -4.101499   -1.635509
117
Int-2c_cc-PdP2--HPh.log
Pd       -0.116869    0.309350   -0.467925
P        2.163128    0.428686   -0.059944
P       -2.402690    0.250592   -0.199195
C       -2.723999    0.292792    1.642477
C       -4.110455    0.648328    2.190127
C       -2.198867   -1.010690    2.261824
H       -2.035428    1.091277    1.973218
C       -4.095286    0.694889    3.717198
H       -4.860200   -0.082847    1.853925
H       -4.437104    1.621243    1.800040
C       -2.197146   -0.946194    3.783853
H       -2.833050   -1.854765    1.940478
H       -1.187796   -1.216418    1.871831
C       -3.583380   -0.607552    4.319548
H       -5.099182    0.929602    4.096394
H       -3.441595    1.521249    4.041434
H       -1.837397   -1.895464    4.204488
H       -1.482410   -0.172078    4.109091
H       -3.571569   -0.545723    5.416020
H       -4.279212   -1.423628    4.062809
C       -3.208161   -1.310976   -0.832137
C       -4.600031   -1.732353   -0.349227
C       -3.121027   -1.336816   -2.363652
H       -2.508344   -2.084493   -0.465234
C       -4.983588   -3.093807   -0.926227
H       -5.353992   -0.986331   -0.639046
H       -4.624401   -1.782718    0.746774
C       -3.521631   -2.695994   -2.925826
H       -3.786243   -0.561994   -2.781133
H       -2.101024   -1.065766   -2.680724
C       -4.910179   -3.102109   -2.447688
H       -5.987309   -3.379370   -0.583284
H       -4.291993   -3.856000   -0.529203
H       -3.476375   -2.681528   -4.023073
H       -2.789019   -3.450621   -2.594472
H       -5.180976   -4.090849   -2.841367
H       -5.653665   -2.394026   -2.849818
C       -3.307680    1.694292   -0.960598
C       -4.834100    1.661515   -1.089481
C       -2.823612    2.985389   -0.284927
H       -2.900410    1.707651   -1.987610
C       -5.358103    2.922751   -1.773572
H       -5.303571    1.560566   -0.099923
H       -5.144517    0.780504   -1.666634
C       -3.370139    4.226565   -0.979518
H       -3.149224    2.994377    0.768664
H       -1.722192    2.993844   -0.265875
C       -4.890953    4.186311   -1.063058
H       -6.454639    2.890425   -1.831005
H       -4.994741    2.942220   -2.814218
H       -3.032902    5.131477   -0.456191
H       -2.953070    4.283572   -1.997972
H       -5.275699    5.079601   -1.573145
H       -5.311028    4.206271   -0.043565
C        2.546739   -0.830631    1.261076
C        3.995275   -1.266632    1.499064
C        1.858134   -0.436946    2.572560
H        2.011813   -1.719140    0.879300
C        4.058514   -2.382350    2.540926
H        4.607149   -0.415637    1.837530
H        4.444849   -1.619105    0.558834
C        1.928132   -1.566142    3.592703
H        2.344499    0.459435    2.994049
H        0.813422   -0.152752    2.362997
C        3.372758   -1.984923    3.842420
H        5.103172   -2.669250    2.724768
H        3.556074   -3.273297    2.130735
H        1.443425   -1.265140    4.531925
H        1.358352   -2.429375    3.208407
H        3.418336   -2.809334    4.566988
H        3.917818   -1.141747    4.298889
C        2.598298    2.098628    0.651738
C        3.919668    2.318620    1.395155
C        2.384267    3.183784   -0.410827
H        1.789333    2.226905    1.394404
C        3.962007    3.716076    2.010447
H        4.769578    2.203938    0.707812
H        4.052194    1.563188    2.181146
C        2.448328    4.579129    0.199306
H        3.162760    3.092394   -1.187952
H        1.419144    3.019181   -0.914884
C        3.753550    4.796232    0.955805
H        4.913511    3.868772    2.537933
H        3.168987    3.796178    2.772352
H        2.321334    5.342179   -0.580668
H        1.600922    4.701676    0.893753
H        3.773180    5.793421    1.415893
H        4.593402    4.768426    0.241886
C        3.360661    0.014101   -1.428644
C        2.771155    0.366411   -2.800020
C        4.802486    0.520842   -1.335634
H        3.394976   -1.089136   -1.372774
C        3.621205   -0.209335   -3.927379
H        2.714561    1.463432   -2.901683
H        1.731453    0.009332   -2.859071
C        5.654748   -0.071838   -2.455041
H        4.807463    1.619740   -1.425535
H        5.244005    0.289002   -0.358176
C        5.071703    0.249254   -3.825730
H        3.197654    0.061010   -4.904206
H        3.589219   -1.311437   -3.870672
H        6.689103    0.290750   -2.380049
H        5.699902   -1.166837   -2.324995
H        5.678345   -0.206026   -4.620129
H        5.116985    1.338624   -3.987812
H       -0.560500   -2.264732   -1.454471
C        0.240936   -2.896691   -1.079886
C        0.072694   -3.628642    0.095681
C        1.452512   -2.956024   -1.767389
C        1.115752   -4.414435    0.582877
C        2.496967   -3.738538   -1.278868
C        2.328695   -4.470765   -0.103971
H        1.581548   -2.374659   -2.680258
H        3.445485   -3.775727   -1.815919
H        3.143638   -5.083857    0.278255
H        0.984966   -4.983917    1.502427
H       -0.873441   -3.578115    0.636001
159
Int-3a_p1-PdAl2.log
Pd       -0.176262   -0.413391    1.334739
Al       -1.487511    0.246926   -0.447890
N       -2.542600    1.865376   -0.177131
N       -2.334711   -0.128733   -2.156828
C       -3.189094    2.540248   -1.131953
C       -3.367175    2.034311   -2.427805
H       -3.920122    2.663008   -3.119362
C       -3.079140    0.739206   -2.863647
C       -3.822676    3.864200   -0.819353
H       -4.561997    3.765729   -0.014622
H       -4.315768    4.284631   -1.699804
H       -3.076917    4.580611   -0.455024
C       -3.720194    0.303623   -4.151067
H       -3.076396   -0.343611   -4.754179
H       -4.022225    1.169836   -4.746610
H       -4.626056   -0.280613   -3.935597
C       -2.679509    2.363590    1.172177
C       -3.719521    1.839963    1.968369
C       -3.951020    2.429554    3.211887
H       -4.742957    2.038249    3.847381
C       -3.163485    3.477943    3.672490
H       -3.364062    3.924370    4.645229
C       -2.089095    3.914219    2.911577
H       -1.432314    4.694604    3.297406
C       -1.818632    3.360942    1.656182
C       -4.538237    0.645080    1.515259
H       -3.856741   -0.001966    0.935298
C       -5.045913   -0.189973    2.685055
H       -4.241377   -0.430239    3.389571
H       -5.469093   -1.133788    2.320366
H       -5.846632    0.324350    3.233891
C       -5.700303    1.033704    0.599028
H       -6.376978    1.736225    1.105512
H       -6.289492    0.145672    0.330954
H       -5.367925    1.500044   -0.336748
C       -0.572222    3.791778    0.913853
H       -0.545608    3.268286   -0.053362
C        0.657353    3.352756    1.707486
H        1.576143    3.611691    1.168496
H        0.649301    2.266955    1.883713
H        0.690128    3.850277    2.687246
C       -0.518381    5.292151    0.635593
H       -1.369666    5.640538    0.036249
H        0.400425    5.543464    0.090094
H       -0.516094    5.872247    1.568051
C       -2.251311   -1.471456   -2.666848
C       -1.128330   -1.854130   -3.425029
C       -1.115283   -3.138660   -3.976847
H       -0.264066   -3.448871   -4.582570
C       -2.172783   -4.018243   -3.781753
H       -2.144974   -5.011824   -4.225916
C       -3.259733   -3.630373   -3.007848
H       -4.075509   -4.332018   -2.837537
C       -3.320341   -2.359511   -2.431832
C        0.000309   -0.885631   -3.719206
H       -0.047155   -0.082603   -2.968045
C        1.379339   -1.521305   -3.602597
H        1.532625   -2.333828   -4.325587
H        1.552378   -1.931933   -2.599869
H        2.160218   -0.773340   -3.793603
C       -0.165766   -0.241165   -5.095886
H       -0.187054   -1.001935   -5.888156
H        0.674275    0.434408   -5.306612
H       -1.089155    0.345564   -5.172372
C       -4.483879   -1.989898   -1.532303
H       -4.517086   -0.894002   -1.437394
C       -4.257510   -2.561491   -0.130527
H       -4.170902   -3.656314   -0.164901
H       -5.095039   -2.308868    0.532395
H       -3.337376   -2.173481    0.330921
C       -5.832649   -2.441893   -2.085796
H       -5.992177   -2.100079   -3.116440
H       -6.649500   -2.048045   -1.469488
H       -5.930241   -3.534913   -2.083106
Al        1.782706   -0.161696   -0.076443
N        2.818730   -1.827721   -0.161468
N        3.051251    0.827678   -1.150196
C        3.842227   -2.063331   -0.972228
C        4.310026   -1.103686   -1.891277
H        5.088059   -1.433522   -2.574196
C        3.994720    0.254351   -1.924060
C        4.604085   -3.354963   -0.905912
H        4.039707   -4.153500   -0.416859
H        5.534004   -3.211518   -0.340303
H        4.892752   -3.678991   -1.911835
C        4.773058    1.114362   -2.878229
H        4.109466    1.529589   -3.648593
H        5.558203    0.540283   -3.376784
H        5.232329    1.972876   -2.374185
C        2.527247   -2.727137    0.922821
C        3.322575   -2.690252    2.084111
C        2.957377   -3.507086    3.157434
H        3.557374   -3.482886    4.067501
C        1.840407   -4.326102    3.093590
H        1.564491   -4.943709    3.946296
C        1.064179   -4.343142    1.941427
H        0.180018   -4.976083    1.902879
C        1.382105   -3.544505    0.841474
C        4.527283   -1.782778    2.241116
H        4.671253   -1.218839    1.306785
C        4.303186   -0.767251    3.361184
H        4.155365   -1.271310    4.325114
H        3.418110   -0.148107    3.170140
H        5.177717   -0.110982    3.465254
C        5.803164   -2.581104    2.513193
H        6.679768   -1.920818    2.530575
H        5.978106   -3.359867    1.761114
H        5.752408   -3.081416    3.489186
C        0.551247   -3.598112   -0.424025
H        0.531633   -2.580820   -0.849444
C        1.184383   -4.527303   -1.459901
H        2.182270   -4.186909   -1.764695
H        0.560615   -4.577847   -2.362139
H        1.286294   -5.546119   -1.060679
C       -0.899219   -3.975674   -0.172212
H       -1.478174   -3.867943   -1.095992
H       -1.342421   -3.317970    0.587073
H       -1.011191   -5.017103    0.159931
C        3.047258    2.264208   -1.062890
C        2.321080    3.046942   -1.981127
C        2.371577    4.438709   -1.852492
H        1.802382    5.055985   -2.548309
C        3.143800    5.045234   -0.872998
H        3.185453    6.131016   -0.802172
C        3.851381    4.258971    0.028052
H        4.435064    4.740059    0.810416
C        3.798664    2.864275   -0.025995
C        1.501707    2.452718   -3.110189
H        1.695587    1.369208   -3.139410
C        0.005830    2.649065   -2.870903
H       -0.250187    3.713892   -2.765714
H       -0.315655    2.146090   -1.947797
H       -0.588400    2.241620   -3.699591
C        1.887980    3.045995   -4.466180
H        1.346099    2.544854   -5.277976
H        2.962033    2.957930   -4.670375
H        1.634937    4.112357   -4.522066
C        4.524190    2.033004    1.018645
H        3.949062    1.103845    1.157432
C        4.580526    2.726184    2.376478
H        5.239378    3.604182    2.366909
H        4.976130    2.041147    3.133984
H        3.585975    3.049985    2.706477
C        5.930389    1.633467    0.567664
H        6.541067    2.519865    0.346433
H        5.916357    0.999058   -0.326831
H        6.439104    1.068066    1.360143
H        1.799288    0.130331    1.572587
C       -1.296635   -0.821412    3.040777
C       -1.523157    0.197741    3.986460
C       -1.800026   -2.093912    3.370440
C       -2.191892   -0.037466    5.189031
H       -1.177343    1.213815    3.774857
C       -2.462661   -2.343997    4.573786
H       -1.663681   -2.926190    2.673722
C       -2.662783   -1.314364    5.492390
H       -2.350388    0.784352    5.890703
H       -2.831015   -3.347854    4.793469
H       -3.184979   -1.503939    6.430124
138
Int-3b_p1-PPdAl.log
Pd        0.863187    0.135809   -1.013540
P        2.151331   -0.005910    0.890386
C        2.084523    1.566136    1.877575
H        2.771624    1.452713    2.734958
C        0.694716    1.893129    2.430431
H       -0.017225    1.963535    1.588611
H        0.328029    1.079321    3.075353
C        0.706084    3.209281    3.203329
H       -0.306804    3.438615    3.565548
H        1.340754    3.101774    4.098814
C        1.228302    4.356033    2.346844
H        1.248065    5.290493    2.924795
H        0.530058    4.519515    1.510119
C        2.605662    4.036909    1.781630
H        3.336532    3.958189    2.604104
H        2.956189    4.851519    1.133433
C        2.577591    2.726982    1.005227
H        3.565070    2.510595    0.573091
H        1.888859    2.820013    0.147897
C        3.975543   -0.208258    0.568833
H        4.111563    0.453622   -0.304102
C        4.982299    0.243380    1.632200
H        4.924745   -0.405280    2.519701
H        4.763178    1.262480    1.979134
C        6.397564    0.194913    1.058952
H        6.465989    0.918110    0.229390
H        7.124037    0.519336    1.816649
C        6.746531   -1.194905    0.539469
H        6.766168   -1.900928    1.386704
H        7.757578   -1.200680    0.110483
C        5.725800   -1.671272   -0.487417
H        5.963281   -2.689683   -0.824603
H        5.767197   -1.027787   -1.380584
C        4.312019   -1.620695    0.079724
H        3.581307   -1.942739   -0.677027
H        4.234087   -2.329989    0.921230
C        1.603568   -1.322243    2.087793
H        0.639237   -0.920964    2.450222
C        1.278915   -2.655194    1.399694
H        0.562509   -2.477878    0.581025
H        2.185372   -3.069261    0.932752
C        0.717243   -3.671551    2.389171
H        0.544767   -4.628681    1.879406
H       -0.273074   -3.329489    2.731095
C        1.626104   -3.857168    3.597799
H        1.185764   -4.573250    4.304907
H        2.584359   -4.294254    3.271234
C        1.898617   -2.524362    4.282992
H        2.558561   -2.657984    5.150913
H        0.951323   -2.113432    4.671128
C        2.511335   -1.529691    3.302404
H        3.484622   -1.920960    2.966412
H        2.718824   -0.571771    3.802224
Al       -1.488859   -0.017501   -0.649002
N       -2.860432    1.360490   -0.701223
N       -2.751536   -1.423733   -1.084766
C       -4.011693    1.249341   -1.376359
C       -4.463303    0.038854   -1.921498
H       -5.400051    0.077146   -2.469041
C       -3.922699   -1.234720   -1.700161
C       -4.896566    2.450974   -1.534273
H       -5.141382    2.890912   -0.559329
H       -5.826560    2.194701   -2.047864
H       -4.390108    3.239566   -2.104769
C       -4.720494   -2.424706   -2.142911
H       -5.611005   -2.124507   -2.700794
H       -5.036920   -3.026223   -1.281261
H       -4.115748   -3.092053   -2.769402
C       -2.582002    2.605193   -0.035856
C       -2.836026    2.696326    1.350466
C       -2.635766    3.929096    1.975864
H       -2.835483    4.028421    3.041032
C       -2.172314    5.031013    1.266414
H       -2.021825    5.982196    1.774837
C       -1.861210    4.901319   -0.079198
H       -1.449184    5.751667   -0.622550
C       -2.050114    3.692061   -0.754366
C       -3.294191    1.487082    2.146502
H       -2.741165    0.615291    1.749688
C       -2.957472    1.590456    3.629456
H       -1.901134    1.836398    3.792836
H       -3.162848    0.639319    4.133637
H       -3.563423    2.354490    4.133650
C       -4.785889    1.196535    1.970881
H       -5.389195    2.059420    2.284634
H       -5.085736    0.340335    2.590557
H       -5.048647    0.957508    0.933815
C       -1.599261    3.567429   -2.195101
H       -1.976249    2.616220   -2.597508
C       -0.071924    3.505849   -2.235889
H        0.295628    3.351363   -3.257957
H        0.304635    2.670497   -1.627214
H        0.367502    4.437223   -1.848463
C       -2.116381    4.695568   -3.084688
H       -3.209553    4.789548   -3.050166
H       -1.827108    4.522190   -4.127746
H       -1.696675    5.666465   -2.791589
C       -2.385775   -2.755629   -0.687547
C       -1.577521   -3.548510   -1.522365
C       -1.229818   -4.828779   -1.081118
H       -0.603442   -5.453451   -1.718376
C       -1.663162   -5.313444    0.145326
H       -1.383253   -6.314791    0.468901
C       -2.442796   -4.507641    0.965854
H       -2.762858   -4.878936    1.940349
C       -2.813429   -3.220299    0.573101
C       -1.057444   -3.057880   -2.856826
H       -1.457455   -2.049584   -3.034277
C        0.465107   -2.944403   -2.827947
H        0.935367   -3.926101   -2.673477
H        0.796429   -2.273242   -2.020421
H        0.841074   -2.530212   -3.771412
C       -1.507332   -3.955233   -4.009047
H       -1.097899   -4.969208   -3.909225
H       -1.158247   -3.554522   -4.968154
H       -2.599663   -4.048643   -4.062050
C       -3.634404   -2.363311    1.517715
H       -3.862817   -1.412484    1.014622
C       -2.835998   -2.032889    2.778116
H       -2.563911   -2.944591    3.327381
H       -3.424540   -1.401571    3.456949
H       -1.903783   -1.499330    2.538063
C       -4.962821   -3.022994    1.883100
H       -5.563058   -3.254434    0.994699
H       -5.559703   -2.365977    2.528186
H       -4.807497   -3.963409    2.427793
H       -0.373456    0.237142   -2.205661
C        2.504956    0.477556   -2.315365
C        3.050121    1.765074   -2.472009
C        3.177880   -0.558641   -2.985099
C        4.197476    2.004435   -3.231572
H        2.576698    2.618720   -1.981139
C        4.323587   -0.332952   -3.752029
H        2.812707   -1.584663   -2.903628
C        4.845828    0.952461   -3.875021
H        4.586395    3.020370   -3.319797
H        4.814854   -1.171072   -4.249838
H        5.742697    1.132614   -4.466741
159
Int-4a_p1-PdAl2-tra.log
Pd       -0.060423   -0.063141   -0.034639
Al        2.319434    0.393671    0.373537
N        3.257992    2.011082   -0.200316
N        3.966573   -0.322525    1.172746
C        4.422743    2.469630    0.268006
C        5.257288    1.704979    1.095520
H        6.185724    2.172198    1.410093
C        5.086838    0.359874    1.443002
C        4.897529    3.836336   -0.130406
H        4.957523    3.928319   -1.222198
H        5.878985    4.058383    0.296933
H        4.189129    4.606987    0.199718
C        6.229743   -0.333628    2.124967
H        5.934010   -0.719492    3.108755
H        7.081932    0.338025    2.256920
H        6.556520   -1.205741    1.544500
C        2.586233    2.781594   -1.214519
C        2.771349    2.404109   -2.561355
C        2.189530    3.200788   -3.548558
H        2.312675    2.929303   -4.595013
C        1.410621    4.303713   -3.218529
H        0.960155    4.906605   -4.005799
C        1.167527    4.603194   -1.885420
H        0.510846    5.434850   -1.628665
C        1.745388    3.850091   -0.859148
C        3.533906    1.140621   -2.920836
H        3.253942    0.381445   -2.166182
C        3.134034    0.569090   -4.274645
H        2.047707    0.451833   -4.361955
H        3.595470   -0.416485   -4.415045
H        3.482938    1.202244   -5.102036
C        5.051933    1.317607   -2.855316
H        5.380145    2.104809   -3.548275
H        5.557210    0.387680   -3.149427
H        5.409274    1.578784   -1.852626
C        1.388185    4.143519    0.583278
H        2.088520    3.593686    1.229184
C       -0.021147    3.622719    0.873947
H       -0.294253    3.775655    1.926750
H       -0.111908    2.546515    0.648897
H       -0.764065    4.150512    0.259206
C        1.498677    5.624672    0.936192
H        2.491556    6.033451    0.707196
H        1.308142    5.781021    2.004932
H        0.763244    6.226518    0.386930
C        3.930183   -1.726984    1.478907
C        3.625411   -2.157410    2.785672
C        3.591909   -3.530350    3.038960
H        3.355419   -3.878488    4.044621
C        3.837760   -4.456009    2.032615
H        3.804599   -5.522413    2.250191
C        4.106174   -4.014600    0.744259
H        4.275708   -4.741244   -0.050633
C        4.157672   -2.651627    0.440004
C        3.275105   -1.182583    3.892202
H        3.562240   -0.173364    3.564972
C        1.762537   -1.176373    4.123953
H        1.420496   -2.164704    4.462808
H        1.209665   -0.929649    3.206468
H        1.489900   -0.444526    4.895222
C        4.017030   -1.475093    5.194387
H        3.705564   -2.431799    5.632857
H        3.808028   -0.697422    5.938848
H        5.104328   -1.520749    5.051192
C        4.412847   -2.215897   -0.990585
H        4.599600   -1.131048   -0.989332
C        3.173180   -2.474129   -1.850104
H        2.918659   -3.543807   -1.863130
H        3.334667   -2.154128   -2.888032
H        2.294002   -1.932032   -1.472018
C        5.645610   -2.882894   -1.595466
H        6.544095   -2.708159   -0.990657
H        5.835082   -2.493164   -2.603407
H        5.516059   -3.968848   -1.689275
Al       -2.290216   -0.433306    0.536482
N       -3.270878   -2.065115    0.285893
N       -3.733738    0.476588    1.420431
C       -4.448655   -2.364544    0.839564
C       -5.157893   -1.457417    1.639913
H       -6.093389   -1.815528    2.059133
C       -4.861456   -0.104984    1.854460
C       -5.082209   -3.693019    0.554446
H       -5.482018   -3.713726   -0.468414
H       -5.906920   -3.895683    1.243070
H       -4.351015   -4.507323    0.612041
C       -5.882841    0.719164    2.581486
H       -5.497746    1.060940    3.550208
H       -6.798062    0.148650    2.758530
H       -6.132796    1.625462    2.016256
C       -2.714962   -2.942904   -0.711395
C       -3.238771   -2.900055   -2.019787
C       -2.667953   -3.732249   -2.983685
H       -3.047395   -3.698747   -4.004945
C       -1.609417   -4.576288   -2.671639
H       -1.178610   -5.218384   -3.438390
C       -1.085375   -4.576778   -1.386127
H       -0.238804   -5.220875   -1.147521
C       -1.613384   -3.754470   -0.386108
C       -4.321209   -1.917430   -2.425896
H       -4.777331   -1.499465   -1.516375
C       -3.695220   -0.756664   -3.201974
H       -3.254740   -1.106641   -4.144388
H       -2.878984   -0.278673   -2.641783
H       -4.449471    0.005073   -3.443737
C       -5.440711   -2.566404   -3.235853
H       -6.238491   -1.840242   -3.435704
H       -5.887610   -3.423270   -2.715003
H       -5.081540   -2.925648   -4.208578
C       -1.001048   -3.777896    0.999524
H       -1.423422   -2.943336    1.577301
C       -1.355845   -5.071196    1.733383
H       -2.441285   -5.201571    1.833944
H       -0.922398   -5.079800    2.741355
H       -0.967262   -5.947098    1.196240
C        0.509505   -3.571564    0.951100
H        0.927188   -3.514108    1.964353
H        0.763576   -2.633121    0.433639
H        1.020273   -4.396935    0.436577
C       -3.578775    1.897848    1.587311
C       -3.201860    2.431439    2.834192
C       -3.115871    3.821013    2.956446
H       -2.825491    4.250849    3.915347
C       -3.378963    4.656768    1.880655
H       -3.313298    5.737256    1.998397
C       -3.691956    4.109168    0.642105
H       -3.856243    4.767706   -0.208927
C       -3.782506    2.727404    0.462925
C       -2.822392    1.557484    4.013459
H       -3.117696    0.522959    3.787651
C       -1.303961    1.569818    4.205734
H       -0.953980    2.584140    4.443987
H       -0.777618    1.233280    3.303585
H       -1.014110    0.912219    5.035293
C       -3.518309    1.975314    5.307846
H       -3.290529    1.266346    6.112812
H       -4.609489    2.025188    5.202055
H       -3.180456    2.963881    5.644391
C       -4.097676    2.140474   -0.900750
H       -3.507401    1.211870   -1.001896
C       -3.671623    3.037615   -2.056656
H       -4.321616    3.917813   -2.154760
H       -3.725216    2.483176   -3.001037
H       -2.637919    3.385733   -1.937885
C       -5.573032    1.758618   -1.028126
H       -6.216267    2.637859   -0.884802
H       -5.870522    0.999584   -0.294159
H       -5.782996    1.350479   -2.025483
H       -0.759033   -0.346462    1.579587
C       -0.174042    0.021250   -2.106128
C       -0.427593    1.209642   -2.815937
C       -0.119947   -1.158624   -2.876249
C       -0.622833    1.224753   -4.198502
H       -0.465817    2.157956   -2.272627
C       -0.303152   -1.153952   -4.259852
H        0.046210   -2.118600   -2.378608
C       -0.564189    0.040171   -4.933027
H       -0.817475    2.173456   -4.704638
H       -0.259118   -2.095193   -4.812619
H       -0.717255    0.047731   -6.012173
138
Int-4b_p1-PPdAl-tra.log
Pd        0.477276   -0.225546    0.575615
P        2.549192   -0.190497   -0.598614
C        2.591140   -1.506160   -1.910559
H        3.611603   -1.558577   -2.329141
C        1.626332   -1.232711   -3.066517
H        0.608995   -1.102555   -2.655029
H        1.877171   -0.290711   -3.574951
C        1.645471   -2.374041   -4.079988
H        0.942182   -2.163624   -4.898234
H        2.644952   -2.424358   -4.542631
C        1.329250   -3.714133   -3.427596
H        1.369613   -4.523337   -4.169575
H        0.296191   -3.694470   -3.040922
C        2.278014   -3.994111   -2.269077
H        3.303091   -4.118448   -2.656804
H        2.016317   -4.939947   -1.775644
C        2.254406   -2.853945   -1.258918
H        2.934422   -3.063852   -0.419661
H        1.245853   -2.773334   -0.814073
C        4.044962   -0.579913    0.439900
H        3.641151   -1.340277    1.132513
C        5.275589   -1.191141   -0.235914
H        5.725439   -0.468922   -0.936035
H        4.999781   -2.071266   -0.833100
C        6.307515   -1.597576    0.813970
H        5.874821   -2.394096    1.441512
H        7.192441   -2.030210    0.327152
C        6.701424   -0.423578    1.702166
H        7.214305    0.336367    1.088876
H        7.425002   -0.744882    2.463479
C        5.475966    0.203244    2.356659
H        5.764255    1.070239    2.967036
H        5.008565   -0.521320    3.042400
C        4.446412    0.615228    1.311265
H        3.556888    1.043791    1.794726
H        4.875576    1.407073    0.674172
C        2.846745    1.378560   -1.547243
H        2.073988    1.315346   -2.334188
C        2.504116    2.637867   -0.741067
H        1.503194    2.528386   -0.292341
H        3.208594    2.755411    0.096472
C        2.565443    3.876968   -1.628307
H        2.343405    4.775715   -1.036909
H        1.771178    3.807599   -2.391247
C        3.916389    4.007372   -2.322398
H        3.935292    4.895817   -2.968101
H        4.700524    4.160463   -1.562602
C        4.242849    2.755312   -3.127816
H        5.225096    2.848339   -3.610934
H        3.505757    2.644660   -3.940732
C        4.200713    1.509674   -2.247587
H        4.998642    1.577448   -1.490766
H        4.417026    0.609966   -2.843347
Al       -1.831684    0.174038    0.602351
N       -3.373566   -0.866335    0.103349
N       -2.813040    1.833281    0.573721
C       -4.642364   -0.480026    0.282629
C       -4.995860    0.836231    0.613777
H       -6.055144    1.032325    0.749167
C       -4.140251    1.946596    0.672934
C       -5.745045   -1.478914    0.098910
H       -5.661206   -1.983143   -0.871347
H       -6.728312   -1.006865    0.169064
H       -5.684960   -2.268097    0.859361
C       -4.749821    3.305103    0.850580
H       -5.841605    3.257579    0.860914
H       -4.432585    3.991632    0.056622
H       -4.411056    3.756877    1.792644
C       -3.082239   -2.206154   -0.328887
C       -2.753407   -2.416137   -1.687522
C       -2.406755   -3.711717   -2.078562
H       -2.161455   -3.910066   -3.119539
C       -2.347768   -4.754815   -1.160347
H       -2.059796   -5.752041   -1.489243
C       -2.647097   -4.518880    0.172656
H       -2.583606   -5.333464    0.893999
C       -3.026713   -3.248356    0.615870
C       -2.741967   -1.268625   -2.687108
H       -2.175542   -0.445139   -2.216815
C       -2.026371   -1.615974   -3.987389
H       -1.037659   -2.052236   -3.811693
H       -1.890628   -0.714241   -4.596429
H       -2.605281   -2.328730   -4.590397
C       -4.137360   -0.733852   -3.021968
H       -4.789909   -1.540867   -3.382427
H       -4.069743    0.014255   -3.822754
H       -4.628366   -0.248981   -2.171949
C       -3.319846   -3.036912    2.089107
H       -3.753981   -2.034635    2.215783
C       -2.030837   -3.084250    2.909704
H       -2.239512   -2.912982    3.973338
H       -1.306635   -2.328943    2.578892
H       -1.545820   -4.065836    2.819526
C       -4.332430   -4.049927    2.622468
H       -5.257093   -4.069623    2.030926
H       -4.599356   -3.815824    3.659935
H       -3.922480   -5.067911    2.617304
C       -2.008015    3.012112    0.411740
C       -1.526661    3.704789    1.537287
C       -0.722070    4.827307    1.324357
H       -0.336643    5.374666    2.184248
C       -0.406212    5.253647    0.041092
H        0.212652    6.137780   -0.104470
C       -0.870355    4.540637   -1.057538
H       -0.605795    4.868858   -2.063076
C       -1.662399    3.401625   -0.898695
C       -1.805137    3.230694    2.948803
H       -2.619505    2.492567    2.905678
C       -0.571844    2.520065    3.508879
H        0.279476    3.212392    3.569905
H       -0.272829    1.677177    2.869658
H       -0.761725    2.128569    4.516412
C       -2.253172    4.360272    3.872671
H       -1.451508    5.091370    4.037521
H       -2.532293    3.963732    4.856060
H       -3.116116    4.906373    3.470168
C       -2.141354    2.640994   -2.121235
H       -2.562784    1.683680   -1.781070
C       -0.996206    2.312956   -3.076392
H       -0.550493    3.217894   -3.511164
H       -1.356997    1.696291   -3.910610
H       -0.204536    1.754505   -2.559073
C       -3.256189    3.398635   -2.842604
H       -4.130588    3.550275   -2.196996
H       -3.591759    2.850636   -3.732111
H       -2.911982    4.388301   -3.171790
C        1.286440   -1.084710    2.279370
C        1.430371   -2.484776    2.343824
C        1.846911   -0.357068    3.343888
C        2.103122   -3.117645    3.390282
H        0.999696   -3.105777    1.552871
C        2.520093   -0.979620    4.397653
H        1.771569    0.733091    3.352396
C        2.658761   -2.366013    4.424656
H        2.191849   -4.205444    3.398141
H        2.944855   -0.374207    5.200545
H        3.187336   -2.854152    5.242739
H       -0.542022    0.402161   -0.706569
159
Int-5a_p2-PdAl2.log
Pd       -0.209762   -0.095799    0.387343
Al        2.410558    0.288088    0.394544
N        3.560921    1.784636    0.033208
N        3.738351   -0.680374    1.405580
C        4.544907    2.127069    0.877076
C        5.035994    1.276977    1.877628
H        5.826839    1.679260    2.503964
C        4.719351   -0.079935    2.071553
C        5.185036    3.477028    0.737318
H        5.562077    3.634027   -0.280708
H        6.011205    3.601709    1.441757
H        4.450348    4.273212    0.914817
C        5.519365   -0.844959    3.083814
H        5.018516   -0.796757    4.060552
H        6.520239   -0.421181    3.206679
H        5.606108   -1.904691    2.823357
C        3.244386    2.670199   -1.051828
C        3.806217    2.407627   -2.320576
C        3.501516    3.283214   -3.364494
H        3.921707    3.104867   -4.352298
C        2.645276    4.363089   -3.173549
H        2.417434    5.029808   -4.003693
C        2.061151    4.570533   -1.932655
H        1.360397    5.394388   -1.794884
C        2.347371    3.734278   -0.848948
C        4.654972    1.169421   -2.555143
H        4.187477    0.359053   -1.972515
C        4.657125    0.718351   -4.011193
H        3.639248    0.618102   -4.407040
H        5.147123   -0.258073   -4.101393
H        5.208444    1.414241   -4.657764
C        6.091884    1.319474   -2.052008
H        6.582921    2.188655   -2.511165
H        6.680410    0.430649   -2.315447
H        6.146313    1.431009   -0.962700
C        1.631045    3.946981    0.469431
H        2.083995    3.286677    1.222797
C        0.162491    3.550431    0.327461
H       -0.363308    3.616789    1.289178
H        0.041818    2.516698   -0.034937
H       -0.349931    4.219856   -0.376992
C        1.740456    5.383900    0.975998
H        2.781891    5.716867    1.075473
H        1.260005    5.479749    1.957396
H        1.235416    6.087028    0.300437
C        3.503713   -2.090109    1.489875
C        2.683073   -2.612726    2.506898
C        2.352488   -3.970466    2.446508
H        1.707882   -4.392105    3.218881
C        2.821737   -4.782099    1.422177
H        2.547611   -5.835665    1.392744
C        3.637875   -4.247093    0.430646
H        3.994968   -4.887134   -0.375017
C        3.982916   -2.895458    0.434584
C        2.160554   -1.765832    3.650489
H        2.531292   -0.739724    3.513969
C        0.635008   -1.699837    3.662165
H        0.199576   -2.693672    3.835013
H        0.232447   -1.311023    2.712656
H        0.286688   -1.039381    4.466618
C        2.674248   -2.288604    4.993505
H        2.263750   -3.284034    5.209625
H        2.369076   -1.624990    5.812106
H        3.767524   -2.378441    5.016062
C        4.856999   -2.303858   -0.653673
H        4.615059   -1.232705   -0.716896
C        4.600217   -2.900506   -2.031856
H        4.898150   -3.955828   -2.090165
H        5.188371   -2.363037   -2.786771
H        3.541439   -2.826216   -2.310176
C        6.335706   -2.408377   -0.276259
H        6.557432   -1.871273    0.654812
H        6.972115   -1.984172   -1.063353
H        6.631897   -3.456702   -0.134431
Al       -2.553074   -0.191838    0.384907
N       -3.901975   -1.535903   -0.124409
N       -3.982475    1.088391    0.846235
C       -5.200541   -1.537711    0.196730
C       -5.825545   -0.456354    0.828289
H       -6.878104   -0.576725    1.066909
C       -5.273055    0.810391    1.062313
C       -6.050079   -2.722717   -0.160289
H       -6.118417   -2.843105   -1.248947
H       -7.062234   -2.623751    0.240903
H       -5.607068   -3.653029    0.216607
C       -6.198670    1.885482    1.556134
H       -5.914864    2.218877    2.562568
H       -7.233048    1.533179    1.589806
H       -6.148152    2.775754    0.917054
C       -3.426996   -2.581317   -0.989580
C       -3.510208   -2.382273   -2.382395
C       -3.060876   -3.399535   -3.226818
H       -3.116417   -3.254737   -4.306543
C       -2.540316   -4.581831   -2.716668
H       -2.199003   -5.366481   -3.390406
C       -2.438613   -4.747455   -1.341780
H       -2.004832   -5.663684   -0.939136
C       -2.866805   -3.755688   -0.455378
C       -4.032341   -1.092523   -2.986502
H       -4.428722   -0.464183   -2.175312
C       -2.892356   -0.320046   -3.650238
H       -2.446022   -0.901905   -4.468601
H       -2.087278   -0.092039   -2.936977
H       -3.259450    0.624581   -4.074696
C       -5.171984   -1.335330   -3.973737
H       -5.565970   -0.383695   -4.352044
H       -6.003858   -1.883185   -3.513617
H       -4.836465   -1.916589   -4.842561
C       -2.680911   -3.964134    1.033108
H       -3.155447   -3.122588    1.558316
C       -3.340309   -5.252556    1.521839
H       -4.409891   -5.288159    1.278155
H       -3.240518   -5.350202    2.609830
H       -2.873509   -6.138316    1.071330
C       -1.193062   -3.949139    1.384807
H       -1.045237   -4.105147    2.461525
H       -0.729638   -2.989294    1.111381
H       -0.652331   -4.746587    0.854455
C       -3.559024    2.453287    0.999213
C       -3.300293    2.980836    2.278247
C       -2.973980    4.335826    2.379938
H       -2.772626    4.760763    3.363300
C       -2.897474    5.144197    1.254012
H       -2.653265    6.200866    1.353916
C       -3.089779    4.589887   -0.005657
H       -2.976894    5.217567   -0.888275
C       -3.395419    3.236339   -0.162784
C       -3.292135    2.110969    3.519446
H       -3.792696    1.162354    3.277950
C       -1.847405    1.782763    3.905741
H       -1.300081    2.701003    4.161884
H       -1.310316    1.291999    3.081071
H       -1.818674    1.119322    4.780188
C       -4.032983    2.741031    4.696442
H       -4.083948    2.039527    5.537786
H       -5.059611    3.030503    4.436792
H       -3.522870    3.641950    5.060863
C       -3.547829    2.628023   -1.545448
H       -3.197576    1.582836   -1.480757
C       -2.674029    3.306430   -2.593986
H       -3.002184    4.332036   -2.808126
H       -2.721294    2.753100   -3.539176
H       -1.622602    3.340195   -2.280935
C       -5.008160    2.585324   -1.995247
H       -5.439074    3.595640   -2.024735
H       -5.626515    1.973857   -1.325839
H       -5.091682    2.157557   -3.003587
H        1.231704    0.710424    1.456587
C        1.672793   -0.690984   -1.168803
C        1.440066   -0.131431   -2.447468
C        1.143834   -1.992601   -0.965946
C        0.813144   -0.840958   -3.468566
H        1.763517    0.891081   -2.656093
C        0.505635   -2.707550   -1.983748
H        1.275865   -2.489237   -0.001840
C        0.353414   -2.139563   -3.243770
H        0.672898   -0.374756   -4.444830
H        0.119958   -3.706909   -1.780979
H       -0.144206   -2.695069   -4.039013
138
Int-5b_p2-PPdAl.log
Pd        1.061310   -0.135657   -1.175997
P        3.092702   -0.249294   -0.059217
C        4.439597   -0.763953   -1.234789
H        5.405682   -0.796170   -0.699778
C        4.560984    0.224893   -2.399788
H        3.571322    0.313970   -2.883502
H        4.813660    1.230434   -2.034738
C        5.597602   -0.228554   -3.422489
H        5.648611    0.492060   -4.249792
H        6.594244   -0.228500   -2.951198
C        5.291191   -1.626003   -3.945754
H        6.061951   -1.949383   -4.658129
H        4.341347   -1.602108   -4.503692
C        5.169243   -2.620493   -2.798312
H        6.146707   -2.721206   -2.297870
H        4.912751   -3.619213   -3.176577
C        4.130967   -2.164748   -1.779666
H        4.058313   -2.896220   -0.961770
H        3.131389   -2.134940   -2.251435
C        3.184422   -1.548372    1.274729
H        2.679311   -2.398435    0.782541
C        4.558757   -2.055289    1.725383
H        5.101824   -1.260415    2.256571
H        5.182626   -2.331911    0.863805
C        4.394123   -3.256043    2.655124
H        3.923465   -4.079802    2.092442
H        5.377961   -3.624069    2.977040
C        3.527081   -2.911801    3.860833
H        4.045149   -2.150570    4.467516
H        3.404510   -3.790084    4.509029
C        2.170430   -2.366773    3.430389
H        1.571670   -2.074078    4.303226
H        1.599508   -3.159877    2.919063
C        2.319379   -1.180980    2.484096
H        1.332664   -0.823608    2.154424
H        2.788321   -0.343405    3.028570
C        3.704839    1.374252    0.622758
H        3.962369    1.935192   -0.294524
C        2.577703    2.157156    1.302492
H        1.706997    2.199456    0.632644
H        2.238044    1.615822    2.199161
C        3.024183    3.560222    1.693971
H        2.205138    4.081583    2.210492
H        3.231678    4.141042    0.779365
C        4.277905    3.528756    2.560529
H        4.606342    4.547624    2.806198
H        4.041977    3.039228    3.519799
C        5.398663    2.756767    1.873289
H        6.291287    2.718544    2.512440
H        5.697304    3.288366    0.954856
C        4.950390    1.343296    1.509809
H        4.715638    0.799597    2.438999
H        5.768103    0.790717    1.023406
Al       -1.368766    0.005059   -0.520089
N       -2.739213   -1.220355   -1.119111
N       -2.327831    1.602980   -1.117243
C       -3.360729   -0.952653   -2.277975
C       -3.404892    0.326694   -2.843663
H       -3.923715    0.411068   -3.794936
C       -3.044157    1.547628   -2.233767
C       -4.070821   -2.062425   -2.997687
H       -3.392356   -2.910052   -3.159250
H       -4.456648   -1.728479   -3.964268
H       -4.907984   -2.455241   -2.408672
C       -3.522453    2.801446   -2.907357
H       -2.892298    3.019554   -3.779620
H       -3.481799    3.669056   -2.242035
H       -4.547091    2.681824   -3.274249
C       -3.051198   -2.444005   -0.446228
C       -2.163202   -3.535360   -0.504446
C       -2.496432   -4.701506    0.190753
H       -1.812622   -5.550162    0.155451
C       -3.673937   -4.796898    0.920175
H       -3.918705   -5.716679    1.448795
C       -4.530848   -3.704969    0.982053
H       -5.445645   -3.769785    1.572471
C       -4.236418   -2.513038    0.317334
C       -0.843920   -3.466735   -1.245616
H       -0.803098   -2.519637   -1.803485
C        0.319967   -3.457301   -0.252843
H        0.242534   -2.616227    0.452295
H        1.276231   -3.348117   -0.783684
H        0.351343   -4.389536    0.330959
C       -0.680352   -4.602023   -2.253108
H       -0.642423   -5.581925   -1.758732
H        0.255123   -4.482295   -2.813795
H       -1.504936   -4.630804   -2.976030
C       -5.164739   -1.324972    0.487909
H       -4.738008   -0.472498   -0.059095
C       -5.257404   -0.926168    1.960472
H       -5.903394   -0.046580    2.082375
H       -4.270540   -0.686936    2.377302
H       -5.688611   -1.734229    2.566484
C       -6.559524   -1.594614   -0.074462
H       -6.536108   -1.841414   -1.142826
H       -7.203721   -0.714595    0.048484
H       -7.043305   -2.431959    0.446358
C       -1.989969    2.836519   -0.473868
C       -2.647487    3.150852    0.737162
C       -2.210642    4.263651    1.456552
H       -2.695972    4.516777    2.396848
C       -1.145859    5.038388    1.009043
H       -0.808251    5.892536    1.594144
C       -0.519982    4.722329   -0.187515
H        0.305327    5.339832   -0.544197
C       -0.926620    3.627300   -0.958661
C       -3.797730    2.295672    1.234559
H       -3.540750    1.247117    1.014670
C       -4.020556    2.397736    2.737695
H       -4.371705    3.394906    3.035167
H       -3.102123    2.175141    3.295240
H       -4.787450    1.682783    3.055951
C       -5.087063    2.616575    0.475909
H       -5.379015    3.665222    0.623599
H       -5.913908    1.986440    0.831013
H       -4.982058    2.446868   -0.602728
C       -0.244641    3.391420   -2.295011
H       -0.662122    2.479085   -2.745596
C        1.261498    3.173254   -2.159625
H        1.751817    4.026966   -1.670479
H        1.720084    3.048810   -3.149635
H        1.477152    2.262112   -1.578733
C       -0.505649    4.571471   -3.236233
H       -1.571394    4.812478   -3.323630
H       -0.119053    4.360390   -4.241210
H        0.001086    5.476003   -2.874053
C       -1.172575   -0.002075    1.466577
C       -1.512251   -1.078316    2.310091
C       -0.587150    1.113487    2.098709
C       -1.293642   -1.039839    3.688325
H       -1.959857   -1.982269    1.891442
C       -0.370056    1.168646    3.473992
H       -0.277080    1.971426    1.499960
C       -0.722957    0.085764    4.277849
H       -1.568707   -1.896635    4.303933
H        0.081058    2.059434    3.915314
H       -0.551346    0.116874    5.353502
H       -0.421787   -0.100417   -2.007845
105
PdbisPCy3.log
Pd        0.417559    1.170198    1.627974
P        2.665904    1.666765    1.815197
P       -1.822995    0.718995    1.301188
C       -2.490424    1.635913   -0.182684
C       -3.823454    1.220297   -0.814311
C       -2.454439    3.141769    0.112877
H       -1.706879    1.447593   -0.938402
C       -4.134794    2.068491   -2.046069
H       -4.643630    1.317563   -0.088249
H       -3.794046    0.161173   -1.101794
C       -2.780497    3.967549   -1.125723
H       -3.185643    3.379860    0.903574
H       -1.464972    3.408918    0.516278
C       -4.119989    3.557318   -1.724784
H       -5.103102    1.771614   -2.471488
H       -3.379712    1.861719   -2.822311
H       -2.776291    5.037864   -0.878864
H       -1.987111    3.818779   -1.876171
H       -4.340058    4.147751   -2.624359
H       -4.923398    3.780778   -1.003164
C       -2.865778    1.212982    2.769147
C       -4.386161    1.344966    2.628165
C       -2.485367    0.323634    3.961353
H       -2.478180    2.222187    2.996657
C       -5.021623    1.808333    3.937613
H       -4.832287    0.386441    2.325577
H       -4.631665    2.060798    1.832829
C       -3.142149    0.797114    5.252369
H       -2.798662   -0.714847    3.762107
H       -1.388992    0.301126    4.062489
C       -4.654837    0.892562    5.098057
H       -6.112161    1.874084    3.822889
H       -4.672540    2.829542    4.162713
H       -2.876933    0.125192    6.079815
H       -2.741867    1.789038    5.517465
H       -5.118540    1.245436    6.029011
H       -5.064466   -0.113831    4.909587
C       -2.121080   -1.100117    1.000043
C       -3.535268   -1.679994    1.113193
C       -1.455817   -1.493289   -0.326581
H       -1.520096   -1.567569    1.800596
C       -3.530881   -3.189425    0.879412
H       -4.209641   -1.201061    0.388535
H       -3.953485   -1.467672    2.105705
C       -1.476289   -3.001385   -0.544590
H       -1.983437   -1.005151   -1.162993
H       -0.424769   -1.105722   -0.344730
C       -2.894486   -3.551431   -0.456055
H       -4.554963   -3.581965    0.941988
H       -2.963634   -3.675312    1.690306
H       -1.022411   -3.249419   -1.513616
H       -0.851727   -3.485062    0.223908
H       -2.898548   -4.639870   -0.602718
H       -3.500105   -3.126135   -1.273678
C        2.988061    3.505643    1.798235
C        4.342048    4.038597    2.276788
C        2.606554    4.084094    0.430712
H        2.233007    3.873440    2.515826
C        4.360870    5.565968    2.266972
H        5.153390    3.663200    1.635039
H        4.557850    3.673642    3.290979
C        2.642387    5.607611    0.437466
H        3.308090    3.713654   -0.335544
H        1.609938    3.713169    0.143175
C        4.001107    6.123640    0.895055
H        5.344609    5.932931    2.589919
H        3.633794    5.937565    3.007441
H        2.394568    5.997562   -0.559035
H        1.863152    5.983080    1.120406
H        4.013777    7.221724    0.911054
H        4.769302    5.815649    0.166286
C        3.571045    0.961346    0.339981
C        5.006848    1.385360    0.013816
C        3.439354   -0.567467    0.338554
H        2.936018    1.327167   -0.487744
C        5.459148    0.780865   -1.314277
H        5.693029    1.061179    0.808916
H        5.084874    2.479325   -0.036429
C        3.909863   -1.166885   -0.981485
H        4.042881   -0.987887    1.160937
H        2.393798   -0.844618    0.547664
C        5.334808   -0.737582   -1.309779
H        6.491648    1.084731   -1.534461
H        4.835715    1.192142   -2.125356
H        3.832603   -2.262204   -0.949935
H        3.234878   -0.831379   -1.785791
H        5.652157   -1.153457   -2.275547
H        6.020879   -1.153163   -0.553216
C        3.496207    1.079804    3.383432
C        2.781836   -0.158290    3.943111
C        5.009547    0.842228    3.364610
H        3.295951    1.910210    4.087347
C        3.303579   -0.525525    5.327559
H        2.936016   -1.005171    3.253273
H        1.696014    0.018499    3.957954
C        5.527772    0.493344    4.757379
H        5.231923    0.004444    2.683785
H        5.545683    1.712543    2.965829
C        4.814172   -0.727985    5.323598
H        2.794427   -1.425383    5.698519
H        3.050310    0.284467    6.031378
H        6.613473    0.328143    4.726876
H        5.364533    1.354644    5.426494
H        5.178251   -0.953799    6.334969
H        5.059487   -1.605516    4.703109
162
TS-1a-toluene_meta1.log
Pd       -0.049122   -0.055924    1.254277
Al       -1.757422   -0.085864   -0.480994
N       -2.937092    1.471351   -0.739079
N       -2.367581   -0.876520   -2.186454
C       -3.567552    1.832506   -1.860421
C       -3.619205    1.013301   -2.997304
H       -4.193776    1.391977   -3.837620
C       -3.162281   -0.304449   -3.102344
C       -4.314622    3.133662   -1.916334
H       -5.034596    3.211048   -1.092070
H       -4.848611    3.244558   -2.863878
H       -3.630280    3.983965   -1.802753
C       -3.677509   -1.108250   -4.264002
H       -2.933297   -1.799522   -4.671244
H       -4.038024   -0.453940   -5.063105
H       -4.525103   -1.727428   -3.937481
C       -3.147794    2.276503    0.437504
C       -4.069009    1.810704    1.399454
C       -4.346808    2.632257    2.492948
H       -5.061795    2.298300    3.242154
C       -3.713223    3.858338    2.654802
H       -3.948824    4.482516    3.515660
C       -2.752269    4.262242    1.739022
H       -2.218460    5.200068    1.892998
C       -2.446914    3.482073    0.620767
C       -4.736883    0.455160    1.259462
H       -3.993260   -0.223782    0.802493
C       -5.114366   -0.161124    2.600864
H       -4.265237   -0.166237    3.295463
H       -5.444135   -1.197669    2.461450
H       -5.946642    0.374339    3.077629
C       -5.943722    0.500211    0.321631
H       -6.703892    1.198453    0.698414
H       -6.412193   -0.490950    0.246247
H       -5.671394    0.814456   -0.693988
C       -1.319772    3.899315   -0.298353
H       -1.381054    3.291830   -1.211311
C        0.017646    3.586072    0.373143
H        0.855883    3.827073   -0.292746
H        0.090945    2.521920    0.649509
H        0.134401    4.175210    1.294446
C       -1.376958    5.366475   -0.715005
H       -2.339388    5.637832   -1.168856
H       -0.584940    5.582757   -1.443879
H       -1.218302    6.037711    0.138947
C       -2.087335   -2.276595   -2.344719
C       -0.872308   -2.679545   -2.935071
C       -0.669392   -4.045215   -3.150758
H        0.249971   -4.377318   -3.631662
C       -1.616213   -4.987358   -2.765982
H       -1.435696   -6.046151   -2.944191
C       -2.780987   -4.574135   -2.132875
H       -3.505336   -5.316836   -1.799086
C       -3.038741   -3.219718   -1.906999
C        0.156540   -1.665411   -3.398779
H        0.030276   -0.761586   -2.780993
C        1.597843   -2.130103   -3.220601
H        1.837323   -3.009610   -3.833174
H        1.824765   -2.380908   -2.176887
H        2.291656   -1.335648   -3.526965
C       -0.083171   -1.271315   -4.856772
H       -0.063587   -2.155206   -5.509196
H        0.700022   -0.584899   -5.204192
H       -1.048753   -0.771514   -4.998895
C       -4.285629   -2.809664   -1.146615
H       -4.431604   -1.726080   -1.273154
C       -4.091697   -3.074542    0.348799
H       -3.908544   -4.141762    0.535301
H       -4.985470   -2.781617    0.915289
H       -3.235201   -2.518340    0.757721
C       -5.546612   -3.504264   -1.654628
H       -5.684706   -3.371065   -2.735059
H       -6.434266   -3.104662   -1.149487
H       -5.524104   -4.583730   -1.457686
Al        1.970616   -0.029904   -0.053899
N        3.214124   -1.547964    0.184120
N        3.167556    0.821454   -1.355714
C        4.257135   -1.850561   -0.587546
C        4.630870   -1.066490   -1.693254
H        5.447003   -1.449147   -2.299592
C        4.174255    0.215805   -2.009329
C        5.129620   -3.026842   -0.258449
H        4.563761   -3.850890    0.187173
H        5.891709   -2.734920    0.476875
H        5.656127   -3.384772   -1.148539
C        4.870352    0.944455   -3.122499
H        4.167873    1.173220   -3.934950
H        5.692280    0.352461   -3.533518
H        5.267167    1.909493   -2.783384
C        3.009767   -2.265179    1.415654
C        3.816670   -1.965749    2.529626
C        3.553163   -2.620753    3.735505
H        4.164050   -2.388348    4.608141
C        2.517171   -3.535407    3.846276
H        2.321400   -4.030167    4.795904
C        1.716013   -3.801375    2.742898
H        0.890817   -4.504884    2.838431
C        1.932852   -3.170371    1.516790
C        4.890140   -0.895144    2.506478
H        5.024216   -0.545881    1.471521
C        4.438501    0.302208    3.343486
H        4.300666    0.012058    4.393315
H        3.479266    0.705086    2.991314
H        5.189274    1.103407    3.316005
C        6.241373   -1.404899    3.004832
H        7.010664   -0.629507    2.898604
H        6.579750   -2.293837    2.458041
H        6.198713   -1.675902    4.067609
C        1.066324   -3.505679    0.320717
H        0.980780   -2.595725   -0.295556
C        1.727526   -4.593386   -0.526376
H        2.695085   -4.267424   -0.930753
H        1.087078   -4.867615   -1.373955
H        1.903467   -5.498138    0.072023
C       -0.360322   -3.889048    0.687688
H       -0.962243   -3.987366   -0.223666
H       -0.824170   -3.115486    1.314467
H       -0.416055   -4.850542    1.216979
C        2.979062    2.232946   -1.567557
C        2.206412    2.718792   -2.639124
C        2.098694    4.102753   -2.809157
H        1.496864    4.489653   -3.631810
C        2.735972    4.987856   -1.952664
H        2.650665    6.061872   -2.109802
C        3.454121    4.494554   -0.870531
H        3.916252    5.192388   -0.175232
C        3.570656    3.121883   -0.641002
C        1.436830    1.813208   -3.579054
H        1.751571    0.774694   -3.393058
C       -0.059809    1.907778   -3.275600
H       -0.423637    2.937248   -3.408663
H       -0.268245    1.617635   -2.234288
H       -0.649145    1.258550   -3.936305
C        1.702497    2.139761   -5.048143
H        1.175233    1.438123   -5.705931
H        2.770463    2.098163   -5.296373
H        1.348217    3.145529   -5.306656
C        4.306390    2.615776    0.586770
H        3.827687    1.669157    0.890941
C        4.186168    3.567280    1.771829
H        4.744885    4.498411    1.612543
H        4.594200    3.102527    2.675713
H        3.139361    3.827120    1.971265
C        5.772230    2.298435    0.289375
H        6.300537    3.191872   -0.070928
H        5.878841    1.513318   -0.469475
H        6.284574    1.950554    1.196665
H        0.688605    0.105383    2.684507
C       -0.952581   -0.199248    3.150907
C       -1.524499    0.921959    3.777754
C       -1.136377   -1.446189    3.770383
C       -2.283065    0.818770    4.948319
H       -1.383695    1.913618    3.337738
C       -1.902284   -1.568072    4.928317
H       -0.668551   -2.335090    3.343948
C       -2.475348   -0.445432    5.518733
H       -2.043329   -2.550245    5.382270
H       -3.061221   -0.542392    6.434139
C       -2.888356    2.035694    5.584892
H       -3.984880    2.043699    5.491478
H       -2.667316    2.084481    6.659385
H       -2.517456    2.956920    5.121365
162
TS-1a-toluene_meta2.log
Pd       -0.026070    0.738396   -0.993292
Al       -1.781636   -0.330153    0.310670
N       -2.886070   -1.736556   -0.517496
N       -2.459225   -0.804448    2.105578
C       -3.509221   -2.743986    0.099759
C       -3.620313   -2.823317    1.495643
H       -4.185004   -3.664821    1.886458
C       -3.236971   -1.849193    2.423412
C       -4.182754   -3.815875   -0.706958
H       -4.885978   -3.383025   -1.429323
H       -4.722081   -4.517549   -0.065003
H       -3.449305   -4.379480   -1.297337
C       -3.814702   -1.968343    3.806531
H       -3.118576   -1.656497    4.591155
H       -4.147457   -2.991448    4.004677
H       -4.692860   -1.313287    3.896955
C       -3.037907   -1.622455   -1.946460
C       -3.976489   -0.689160   -2.436479
C       -4.184376   -0.628016   -3.815483
H       -4.901700    0.086039   -4.215307
C       -3.468966   -1.437162   -4.689756
H       -3.645810   -1.371237   -5.762286
C       -2.499266   -2.296698   -4.193154
H       -1.902479   -2.895174   -4.881837
C       -2.259354   -2.402713   -2.820408
C       -4.732739    0.232977   -1.497268
H       -4.037317    0.502124   -0.680658
C       -5.148860    1.541853   -2.156548
H       -4.301596    2.030804   -2.652775
H       -5.549597    2.232566   -1.404886
H       -5.941871    1.390538   -2.901176
C       -5.937374   -0.457476   -0.856525
H       -6.645580   -0.796243   -1.625294
H       -6.474089    0.235827   -0.194204
H       -5.648581   -1.329527   -0.256481
C       -1.122346   -3.271720   -2.327150
H       -1.206708   -3.356872   -1.235164
C        0.210099   -2.587161   -2.633711
H        1.049562   -3.166743   -2.228210
H        0.251603   -1.574019   -2.202980
H        0.355326   -2.491998   -3.719728
C       -1.137896   -4.684260   -2.906290
H       -2.090615   -5.201567   -2.732003
H       -0.337887   -5.286262   -2.455805
H       -0.964281   -4.678573   -3.990271
C       -2.259063    0.198055    3.114908
C       -1.075977    0.186994    3.881602
C       -0.949240    1.129559    4.905424
H       -0.055549    1.121656    5.528369
C       -1.938878    2.075815    5.145006
H       -1.817148    2.800863    5.948024
C       -3.070950    2.106269    4.341659
H       -3.828903    2.871640    4.507605
C       -3.252959    1.176933    3.314532
C       -0.001178   -0.860388    3.659696
H       -0.070604   -1.184983    2.608892
C        1.415946   -0.339594    3.872468
H        1.600939   -0.027965    4.909217
H        1.643400    0.515187    3.223308
H        2.146188   -1.128431    3.646586
C       -0.240663   -2.084525    4.544287
H       -0.274615   -1.799807    5.605006
H        0.571230   -2.813351    4.422065
H       -1.181801   -2.593287    4.303829
C       -4.463913    1.290736    2.408199
H       -4.548719    0.364307    1.819802
C       -4.264480    2.444856    1.422181
H       -4.137437    3.396531    1.956487
H       -5.132844    2.544306    0.757784
H       -3.372782    2.299611    0.794166
C       -5.769152    1.465025    3.180659
H       -5.915038    0.675089    3.928244
H       -6.625809    1.443763    2.496242
H       -5.803977    2.426438    3.708904
Al        1.959000   -0.022622    0.119430
N        3.119979    1.362352    0.923055
N        3.179653   -1.453471    0.663516
C        4.131417    1.154351    1.764993
C        4.530200   -0.134157    2.163848
H        5.312543   -0.182966    2.916031
C        4.140178   -1.351177    1.597982
C        4.940834    2.309248    2.279041
H        5.435294    2.052561    3.220922
H        4.334747    3.209903    2.418807
H        5.726967    2.568231    1.556910
C        4.851822   -2.591177    2.056100
H        4.145966   -3.291033    2.523107
H        5.635892   -2.356964    2.780939
H        5.301494   -3.130185    1.212946
C        2.896537    2.680119    0.387007
C        3.739573    3.163194   -0.631951
C        3.453832    4.409751   -1.195806
H        4.092569    4.787587   -1.994480
C        2.362956    5.156361   -0.777729
H        2.149988    6.121133   -1.235333
C        1.530116    4.655880    0.215028
H        0.662492    5.235136    0.526894
C        1.766367    3.413354    0.806012
C        4.880892    2.351250   -1.212617
H        5.019208    1.443664   -0.605859
C        4.525820    1.907707   -2.632134
H        4.393038    2.777325   -3.288976
H        3.587078    1.338183   -2.656664
H        5.325815    1.287992   -3.058972
C        6.204065    3.115118   -1.216717
H        7.021340    2.471661   -1.566539
H        6.472303    3.491288   -0.221608
H        6.162543    3.981553   -1.889289
C        0.857902    2.908430    1.907432
H        0.808392    1.810105    1.823317
C        1.441052    3.256925    3.277143
H        2.416113    2.779181    3.441407
H        0.769314    2.928897    4.080093
H        1.580567    4.342609    3.374313
C       -0.579118    3.395985    1.783424
H       -1.209211    2.878577    2.517043
H       -0.980800    3.181395    0.783702
H       -0.676307    4.473505    1.977088
C        3.057988   -2.694173   -0.056430
C        2.276765   -3.756460    0.435769
C        2.224726   -4.942961   -0.302814
H        1.616603   -5.769479    0.065642
C        2.926596   -5.086635   -1.490069
H        2.884366   -6.023454   -2.043313
C        3.655830   -4.013620   -1.987254
H        4.169648   -4.115630   -2.940941
C        3.716559   -2.797496   -1.303429
C        1.446563   -3.656609    1.699284
H        1.710130   -2.718668    2.212251
C       -0.039468   -3.589943    1.341463
H       -0.352441   -4.486491    0.786426
H       -0.250938   -2.718027    0.703860
H       -0.668235   -3.517723    2.238464
C        1.709813   -4.818526    2.656764
H        1.136479   -4.698831    3.584133
H        2.770553   -4.904509    2.923815
H        1.407530   -5.777181    2.216724
C        4.460705   -1.620307   -1.908056
H        3.946236   -0.701760   -1.577469
C        4.416171   -1.623680   -3.431970
H        5.010982   -2.440045   -3.861181
H        4.828484   -0.688987   -3.826685
H        3.387897   -1.719486   -3.801572
C        5.901806   -1.528907   -1.405383
H        6.461979   -2.440480   -1.655089
H        5.951704   -1.388265   -0.318502
H        6.420773   -0.679873   -1.870792
H        0.757397    1.472991   -2.201921
C       -0.884521    1.983035   -2.453296
C       -1.454701    1.447170   -3.619589
C       -1.049383    3.358066   -2.227254
C       -2.197884    2.249625   -4.483863
H       -1.333751    0.385649   -3.845380
C       -1.792192    4.177072   -3.082331
H       -0.575810    3.815295   -1.355015
C       -2.371186    3.607424   -4.222050
H       -2.945031    4.232262   -4.908257
H       -2.647928    1.806950   -5.374678
C       -1.967310    5.635240   -2.771673
H       -1.183551    5.995491   -2.092846
H       -1.937621    6.254216   -3.677320
H       -2.931602    5.837201   -2.283553
162
TS-1a-toluene_ortho1.log
Pd       -0.024805   -0.472400    1.205716
Al       -1.817324    0.080559   -0.345537
N       -3.038371    1.614733   -0.146837
N       -2.515981   -0.297788   -2.155447
C       -3.764700    2.201570   -1.103515
C       -3.866865    1.682371   -2.401632
H       -4.511775    2.225221   -3.086392
C       -3.379994    0.452248   -2.855667
C       -4.575841    3.426554   -0.790548
H       -5.230975    3.251850    0.072064
H       -5.189708    3.722678   -1.645385
H       -3.932728    4.272366   -0.517292
C       -3.948335   -0.057626   -4.151590
H       -3.213872   -0.590580   -4.763154
H       -4.380080    0.759719   -4.736447
H       -4.753635   -0.776521   -3.944463
C       -3.171895    2.115015    1.197710
C       -3.941971    1.366722    2.112529
C       -4.116619    1.883938    3.398944
H       -4.695274    1.318213    4.126353
C       -3.556304    3.100060    3.768887
H       -3.714047    3.488585    4.773845
C       -2.760036    3.796631    2.869552
H       -2.276249    4.721610    3.182155
C       -2.533754    3.310087    1.580703
C       -4.571985    0.044843    1.713357
H       -3.842131   -0.478541    1.067701
C       -4.833475   -0.877000    2.896483
H       -3.943195   -0.993357    3.525403
H       -5.124836   -1.872979    2.541641
H       -5.655798   -0.508925    3.525288
C       -5.846421    0.243918    0.891343
H       -6.596588    0.804481    1.466069
H       -6.289318   -0.726419    0.627224
H       -5.662449    0.787465   -0.043919
C       -1.515930    3.977401    0.681310
H       -1.714098    3.666599   -0.353773
C       -0.123037    3.462794    1.051879
H        0.640947    3.885852    0.388994
H       -0.064858    2.363806    0.988781
H        0.128104    3.741047    2.085840
C       -1.554366    5.501190    0.715962
H       -2.554519    5.898161    0.496899
H       -0.855612    5.912372   -0.024174
H       -1.250310    5.896373    1.693656
C       -2.225435   -1.604075   -2.680885
C       -1.055307   -1.806211   -3.439714
C       -0.867858   -3.057382   -4.034392
H        0.013883   -3.226918   -4.651281
C       -1.786520   -4.085876   -3.861337
H       -1.621231   -5.050629   -4.338118
C       -2.900660   -3.886149   -3.056303
H       -3.598347   -4.706385   -2.889635
C       -3.139545   -2.651723   -2.447816
C       -0.064085   -0.683265   -3.683050
H       -0.153629    0.024312   -2.842691
C        1.387711   -1.149341   -3.724912
H        1.587087   -1.835708   -4.558630
H        1.685400   -1.658012   -2.799382
H        2.058581   -0.290056   -3.858665
C       -0.402305    0.074133   -4.967818
H       -0.425388   -0.607254   -5.829495
H        0.353973    0.842909   -5.172861
H       -1.376366    0.574565   -4.910298
C       -4.320510   -2.488767   -1.509591
H       -4.500298   -1.413446   -1.358012
C       -3.979460   -3.093266   -0.144278
H       -3.760344   -4.165997   -0.237475
H       -4.819472   -2.979256    0.553703
H       -3.097263   -2.616241    0.307840
C       -5.610009   -3.094060   -2.057500
H       -5.848792   -2.719114   -3.060807
H       -6.453809   -2.855420   -1.398983
H       -5.552880   -4.188229   -2.120384
Al        1.925008   -0.014321   -0.134081
N        3.202233   -1.507322   -0.367594
N        3.048948    1.189623   -1.206915
C        4.210490   -1.564472   -1.235891
C        4.520001   -0.502242   -2.103040
H        5.313913   -0.685151   -2.821545
C        4.035055    0.806423   -2.038369
C        5.115548   -2.761422   -1.271520
H        5.621117   -2.842296   -2.238631
H        4.580103   -3.692237   -1.059865
H        5.893300   -2.665939   -0.501631
C        4.685927    1.824688   -2.930391
H        3.955648    2.262968   -3.623162
H        5.493372    1.378966   -3.517096
H        5.094511    2.661717   -2.350247
C        3.067381   -2.540559    0.625773
C        3.911768   -2.528423    1.751260
C        3.717197   -3.499431    2.736951
H        4.357463   -3.493960    3.619430
C        2.709723   -4.445649    2.625640
H        2.566221   -5.188488    3.408189
C        1.868635   -4.426223    1.520078
H        1.064347   -5.156075    1.448451
C        2.019268   -3.476159    0.508797
C        4.950579   -1.450195    1.989880
H        5.028255   -0.823628    1.088242
C        4.498755   -0.550772    3.141368
H        4.414847   -1.125787    4.072855
H        3.512801   -0.106701    2.946365
H        5.222344    0.257397    3.313793
C        6.337223   -2.021190    2.281294
H        7.077045   -1.215718    2.372261
H        6.679565   -2.706669    1.496015
H        6.348610   -2.580050    3.225916
C        1.107346   -3.489941   -0.700178
H        0.988236   -2.447498   -1.036950
C        1.737446   -4.285971   -1.843179
H        2.683004   -3.841315   -2.180887
H        1.060644   -4.324863   -2.706232
H        1.946725   -5.318310   -1.530091
C       -0.298890   -3.983762   -0.396426
H       -0.933096   -3.864482   -1.281732
H       -0.745103   -3.396843    0.416857
H       -0.325686   -5.046843   -0.119880
C        2.847682    2.604667   -1.027314
C        2.069932    3.358429   -1.926906
C        1.990417    4.742204   -1.742487
H        1.389581    5.335060   -2.432310
C        2.644611    5.369934   -0.692708
H        2.578376    6.449871   -0.571300
C        3.350347    4.604914    0.227057
H        3.823607    5.094099    1.076129
C        3.452212    3.218231    0.092988
C        1.244325    2.725088   -3.027820
H        1.554616    1.674239   -3.131734
C       -0.230450    2.737202   -2.616724
H       -0.586543    3.767653   -2.471588
H       -0.376681    2.203124   -1.664640
H       -0.868626    2.266943   -3.376570
C        1.428852    3.416605   -4.377196
H        0.853708    2.906831   -5.159559
H        2.479847    3.438613   -4.691757
H        1.075639    4.455008   -4.350174
C        4.201925    2.407970    1.134680
H        3.733705    1.409644    1.179434
C        4.086985    3.005764    2.532315
H        4.638705    3.949917    2.625492
H        4.504531    2.318417    3.275804
H        3.040225    3.195072    2.800620
C        5.665311    2.195859    0.746102
H        6.184150    3.158078    0.636233
H        5.764075    1.648560   -0.199984
H        6.191792    1.618054    1.517848
H        0.844990   -0.916912    2.498801
C       -0.802511   -1.213417    3.028260
C       -1.083235   -0.302565    4.072384
C       -1.169593   -2.554794    3.212013
C       -1.768725   -0.737521    5.210059
C       -1.853024   -2.978905    4.351459
H       -0.920744   -3.290292    2.445046
C       -2.163311   -2.066631    5.357019
H       -2.696610   -2.386512    6.251504
H       -1.994783   -0.012874    5.996334
H       -2.142340   -4.025766    4.451921
C       -0.640584    1.121269    3.948273
H        0.447962    1.180721    3.786721
H       -1.099949    1.599932    3.072196
H       -0.896836    1.718310    4.833332
162
TS-1a-toluene_ortho2.log
Pd        0.020831   -0.146870    1.257892
Al        1.842228    0.204936   -0.325507
N        3.223879   -1.166963   -0.611635
N        2.433675    1.202431   -1.933171
C        3.983442   -1.342094   -1.697206
C        4.001397   -0.430676   -2.762703
H        4.687828   -0.654688   -3.573973
C        3.369198    0.815404   -2.814658
C        4.914790   -2.517215   -1.783462
H        5.575205   -2.560783   -0.908376
H        5.527969   -2.470744   -2.687410
H        4.358281   -3.463033   -1.790527
C        3.851989    1.768795   -3.873596
H        3.049451    2.374359   -4.305769
H        4.369200    1.232453   -4.674458
H        4.568947    2.476794   -3.434169
C        3.460606   -2.042329    0.510383
C        4.224162   -1.546946    1.586026
C        4.560225   -2.429451    2.614185
H        5.147207   -2.068086    3.456608
C        4.129071   -3.749641    2.599916
H        4.404970   -4.421465    3.411425
C        3.304133   -4.194245    1.575669
H        2.919456   -5.213694    1.596100
C        2.946563   -3.351696    0.520806
C        4.664777   -0.096658    1.636115
H        3.879736    0.497728    1.133395
C        4.754153    0.441176    3.058857
H        3.835823    0.233383    3.622660
H        4.906554    1.527537    3.044800
H        5.599637    0.008726    3.610276
C        5.964761    0.133815    0.866500
H        6.783259   -0.460791    1.295074
H        6.262565    1.190673    0.910670
H        5.869724   -0.139818   -0.192832
C        1.946098   -3.810348   -0.516523
H        2.041000   -3.154677   -1.392724
C        0.533302   -3.627932    0.040596
H       -0.221968   -3.892871   -0.708495
H        0.351641   -2.587334    0.359035
H        0.379846   -4.270312    0.920097
C        2.155373   -5.243814   -0.993334
H        3.175315   -5.416365   -1.362158
H        1.455818   -5.477102   -1.806759
H        1.967414   -5.972162   -0.194085
C        1.970875    2.559987   -2.038974
C        0.755761    2.831661   -2.701143
C        0.373643    4.167592   -2.851138
H       -0.557737    4.402440   -3.364621
C        1.160809    5.203777   -2.361959
H        0.847561    6.237760   -2.499013
C        2.332891    4.914700   -1.675676
H        2.928787    5.727694   -1.261850
C        2.753813    3.595394   -1.490443
C       -0.079793    1.717103   -3.302761
H        0.049087    0.827975   -2.662331
C       -1.570718    2.030679   -3.352949
H       -1.802123    2.843546   -4.053972
H       -1.969230    2.313991   -2.370221
H       -2.134086    1.152379   -3.694918
C        0.408979    1.358715   -4.707183
H        0.399909    2.242439   -5.360212
H       -0.246820    0.603994   -5.160834
H        1.426410    0.951876   -4.704357
C        3.984984    3.308579   -0.652072
H        4.305006    2.273344   -0.844422
C        3.627224    3.408814    0.833361
H        3.282931    4.421856    1.083781
H        4.498387    3.181827    1.462197
H        2.820493    2.712101    1.106850
C        5.163458    4.219903   -0.983402
H        5.405678    4.208829   -2.053655
H        6.057593    3.904514   -0.432262
H        4.965512    5.262072   -0.702170
Al       -1.913118   -0.043178   -0.147935
N       -3.329299    1.312587   -0.004358
N       -2.945375   -1.060239   -1.484737
C       -4.298917    1.536348   -0.894930
C       -4.544046    0.679231   -1.976837
H       -5.336960    0.976073   -2.656951
C       -3.973856   -0.579838   -2.201338
C       -5.185383    2.736809   -0.738288
H       -4.583905    3.653426   -0.681626
H       -5.753532    2.694197    0.198786
H       -5.889723    2.826484   -1.569517
C       -4.576603   -1.418057   -3.292153
H       -3.845308   -1.615177   -4.086762
H       -5.444348   -0.924292   -3.736988
H       -4.885402   -2.400802   -2.914375
C       -3.351394    2.066013    1.224505
C       -4.144681    1.579703    2.284332
C       -4.173647    2.300769    3.479355
H       -4.786371    1.934408    4.303506
C       -3.432513    3.464166    3.637856
H       -3.465461    4.012354    4.577792
C       -2.635280    3.911474    2.594511
H       -2.030231    4.809201    2.724541
C       -2.572302    3.226771    1.377319
C       -4.950266    0.298560    2.185300
H       -4.782073   -0.144420    1.193117
C       -4.480454   -0.713693    3.228395
H       -4.611783   -0.327330    4.247359
H       -3.417028   -0.956554    3.101239
H       -5.061610   -1.642586    3.154779
C       -6.450126    0.557177    2.322051
H       -7.017173   -0.377478    2.223840
H       -6.820053    1.252406    1.557954
H       -6.692176    0.987332    3.302931
C       -1.650666    3.749600    0.297339
H       -1.745726    3.096477   -0.581702
C       -2.018358    5.168458   -0.133245
H       -3.054538    5.240869   -0.489517
H       -1.356430    5.504374   -0.941485
H       -1.908858    5.878401    0.697281
C       -0.196852    3.680446    0.756601
H        0.471626    4.077145   -0.015847
H        0.097856    2.641711    0.968696
H       -0.039005    4.267484    1.672791
C       -2.595692   -2.444519   -1.679954
C       -1.792875   -2.846762   -2.764626
C       -1.587478   -4.214004   -2.971048
H       -0.968593   -4.536502   -3.808506
C       -2.138925   -5.162533   -2.121996
H       -1.977482   -6.223607   -2.304812
C       -2.857884   -4.746511   -1.008773
H       -3.243192   -5.490498   -0.314454
C       -3.083803   -3.391666   -0.753147
C       -1.062018   -1.859159   -3.650947
H       -1.469130   -0.854875   -3.460576
C        0.416658   -1.844525   -3.253476
H        0.868012   -2.836633   -3.399661
H        0.531066   -1.586328   -2.189132
H        0.992940   -1.123693   -3.847982
C       -1.215651   -2.163215   -5.139442
H       -0.717899   -1.397660   -5.747186
H       -2.267743   -2.205127   -5.448347
H       -0.759430   -3.125050   -5.405185
C       -3.842300   -2.968304    0.491036
H       -3.449230   -1.984270    0.799963
C       -3.607897   -3.910181    1.666541
H       -4.070776   -4.893017    1.510185
H       -4.045428   -3.493202    2.579912
H       -2.536526   -4.060152    1.847971
C       -5.335033   -2.793706    0.211512
H       -5.775494   -3.729370   -0.159619
H       -5.525956   -2.010971   -0.534456
H       -5.871252   -2.512965    1.127937
H       -0.806483   -0.630619    2.558315
C        0.798155   -0.496704    3.202543
C        1.312587   -1.752774    3.556952
C        0.908242    0.553696    4.140801
C        1.949989   -1.965179    4.778530
C        1.539115    0.326268    5.367542
C        2.063879   -0.922806    5.694721
H        2.548061   -1.079968    6.657987
H        2.357351   -2.949983    5.011182
H        1.621127    1.151585    6.078700
H        1.230750   -2.583366    2.851863
C        0.392156    1.915939    3.798072
H       -0.585198    1.857883    3.294349
H        0.291268    2.561880    4.680977
H        1.067312    2.422857    3.090298
162
TS-1a-toluene_para.log
Pd       -0.071765    0.935464   -0.807527
Al       -1.720034   -0.410863    0.378218
N       -2.843336   -1.693714   -0.607384
N       -2.290076   -1.185554    2.106319
C       -3.405543   -2.808116   -0.130837
C       -3.438434   -3.114016    1.237297
H       -3.960571   -4.025233    1.514335
C       -3.027805   -2.289525    2.290213
C       -4.091219   -3.760701   -1.066552
H       -4.854062   -3.247627   -1.665342
H       -4.563574   -4.582786   -0.522143
H       -3.376359   -4.183998   -1.783394
C       -3.526668   -2.644853    3.663337
H       -2.790687   -2.452587    4.450121
H       -3.837875   -3.692613    3.708023
H       -4.404354   -2.029499    3.907116
C       -3.088379   -1.351676   -1.986246
C       -4.089861   -0.395024   -2.258466
C       -4.390583   -0.120204   -3.593471
H       -5.157912    0.615714   -3.826492
C       -3.704633   -0.740530   -4.630538
H       -3.954397   -0.508905   -5.664913
C       -2.672434   -1.621627   -4.341411
H       -2.099831   -2.070099   -5.153638
C       -2.339539   -1.939481   -3.021767
C       -4.814497    0.327457   -1.136898
H       -4.083073    0.471435   -0.320478
C       -5.292512    1.717949   -1.537207
H       -4.477948    2.314692   -1.965573
H       -5.681682    2.250294   -0.660981
H       -6.110209    1.675706   -2.269448
C       -5.967429   -0.499684   -0.566978
H       -6.711603   -0.718287   -1.345242
H       -6.477990    0.049935    0.235888
H       -5.627912   -1.455003   -0.147439
C       -1.142392   -2.824278   -2.748501
H       -1.144535   -3.080022   -1.680248
C        0.142496   -2.046128   -3.034513
H        1.026237   -2.649319   -2.789131
H        0.189823   -1.113359   -2.449936
H        0.201435   -1.774819   -4.098745
C       -1.156684   -4.129856   -3.540277
H       -2.076852   -4.708378   -3.384714
H       -0.306704   -4.759662   -3.246749
H       -1.065205   -3.948474   -4.619197
C       -2.044727   -0.358764    3.255232
C       -0.818690   -0.471670    3.941696
C       -0.642702    0.290656    5.099471
H        0.286258    0.199483    5.661115
C       -1.627573    1.162682    5.548511
H       -1.467244    1.747261    6.452924
C       -2.805533    1.301575    4.826502
H       -3.561011    2.012437    5.160531
C       -3.036952    0.551553    3.670739
C        0.254021   -1.444435    3.489211
H        0.126708   -1.593732    2.404862
C        1.674042   -0.933636    3.706379
H        1.914286   -0.790922    4.768475
H        1.851991    0.020495    3.194669
H        2.400577   -1.658201    3.314702
C        0.083174   -2.803085    4.170050
H        0.106413   -2.698526    5.263601
H        0.896947   -3.482415    3.884147
H       -0.862849   -3.287297    3.900033
C       -4.299718    0.786758    2.864097
H       -4.416267   -0.040920    2.147857
C       -4.161675    2.079004    2.054575
H       -4.002822    2.939646    2.718886
H       -5.068900    2.269694    1.466596
H       -3.310018    2.040122    1.358818
C       -5.558683    0.825846    3.726581
H       -5.655020   -0.067112    4.357071
H       -6.453309    0.891347    3.095579
H       -5.570707    1.699324    4.390923
Al        1.996411    0.044130    0.036463
N        3.186176    1.291045    1.007032
N        3.261762   -1.435631    0.267480
C        4.243722    0.964678    1.748341
C        4.677977   -0.364321    1.900049
H        5.500908   -0.524801    2.590897
C        4.271158   -1.474079    1.154473
C        5.066216    2.032048    2.409607
H        5.815205    2.419518    1.705756
H        5.607082    1.631239    3.272419
H        4.459301    2.886903    2.723983
C        5.022530   -2.758384    1.355432
H        4.353184   -3.542321    1.734224
H        5.843596   -2.633172    2.066199
H        5.430359   -3.137183    0.410027
C        2.918567    2.675196    0.715679
C        3.701683    3.342335   -0.245399
C        3.371818    4.660392   -0.572086
H        3.963980    5.183023   -1.323675
C        2.293318    5.300151    0.019349
H        2.045861    6.324313   -0.254139
C        1.517799    4.619550    0.949541
H        0.660851    5.118604    1.398342
C        1.802194    3.300975    1.308620
C        4.818787    2.664052   -1.014032
H        4.999909    1.669758   -0.578737
C        4.390220    2.460824   -2.467666
H        4.212170    3.426604   -2.958467
H        3.457281    1.885616   -2.539014
H        5.171430    1.938339   -3.035971
C        6.131586    3.443381   -0.957079
H        6.935372    2.884208   -1.452685
H        6.449370    3.651225    0.072245
H        6.045085    4.409957   -1.469920
C        0.963619    2.596525    2.354552
H        0.930370    1.526173    2.092312
C        1.614159    2.728702    3.731963
H        2.605127    2.256504    3.764578
H        0.993031    2.253997    4.501637
H        1.739404    3.786490    4.002168
C       -0.486703    3.057867    2.386100
H       -1.065519    2.411065    3.056567
H       -0.938273    2.996192    1.386521
H       -0.593623    4.086734    2.757477
C        3.118706   -2.538749   -0.646566
C        2.383065   -3.688599   -0.302555
C        2.307989   -4.733260   -1.229433
H        1.734304   -5.625168   -0.976037
C        2.946052   -4.656902   -2.458153
H        2.887618   -5.487345   -3.159914
C        3.631735   -3.498394   -2.801467
H        4.095235   -3.425223   -3.783191
C        3.710771   -2.414235   -1.924720
C        1.628030   -3.827659    1.003782
H        1.908489   -2.985542    1.655125
C        0.122480   -3.737352    0.748733
H       -0.210999   -4.532031    0.065133
H       -0.139283   -2.773944    0.285560
H       -0.452133   -3.836247    1.678932
C        1.964376   -5.129785    1.730108
H        1.449355   -5.182053    2.697146
H        3.040684   -5.237311    1.913935
H        1.645317   -6.005647    1.151246
C        4.404235   -1.135070   -2.358071
H        3.893395   -0.297170   -1.853629
C        4.282266   -0.884748   -3.856944
H        4.868254   -1.602862   -4.444726
H        4.658511    0.112745   -4.107698
H        3.238466   -0.943069   -4.188822
C        5.867968   -1.093903   -1.917681
H        6.428317   -1.937819   -2.343078
H        5.972611   -1.133783   -0.826416
H        6.348675   -0.167346   -2.260058
H        0.599640    1.920977   -1.900371
C       -1.089599    2.352942   -1.979319
C       -1.691618    1.965762   -3.189229
C       -1.358830    3.653428   -1.525599
C       -2.564810    2.809777   -3.869342
H       -1.496806    0.970195   -3.595021
C       -2.237167    4.495011   -2.207050
H       -0.875249    4.017826   -0.616781
C       -2.864801    4.089641   -3.388149
H       -3.036850    2.460777   -4.791654
H       -2.440634    5.493976   -1.813894
C       -3.846253    4.972985   -4.098734
H       -4.880418    4.617281   -3.973554
H       -3.813271    6.001422   -3.719832
H       -3.659937    5.011924   -5.180037
159
TS-1a_TS1-PdAl2.log
Pd       -0.009836   -0.318570    1.292626
Al       -1.817995    0.042909   -0.296089
N       -2.968974    1.631269   -0.135847
N       -2.541101   -0.344283   -2.095407
C       -3.638710    2.247086   -1.114055
C       -3.774874    1.700321   -2.398200
H       -4.378195    2.267306   -3.101242
C       -3.366511    0.428977   -2.815065
C       -4.336825    3.547445   -0.840582
H       -5.016061    3.459029    0.016458
H       -4.907131    3.883814   -1.710609
H       -3.613753    4.329443   -0.576174
C       -3.968736   -0.091025   -4.090913
H       -3.268820   -0.687347   -4.684315
H       -4.355011    0.728406   -4.704058
H       -4.813892   -0.753525   -3.855863
C       -3.103775    2.147100    1.203552
C       -4.007653    1.496338    2.070420
C       -4.203686    2.037312    3.342239
H       -4.894286    1.550470    4.028049
C       -3.508618    3.165058    3.761817
H       -3.676299    3.569355    4.759014
C       -2.569950    3.746041    2.921167
H       -1.986915    4.599543    3.268013
C       -2.343031    3.248565    1.635008
C       -4.739582    0.236926    1.642927
H       -4.044559   -0.339493    1.004634
C       -5.098902   -0.667965    2.814661
H       -4.228087   -0.872492    3.449466
H       -5.485570   -1.626079    2.447147
H       -5.886343   -0.230070    3.442675
C       -5.976411    0.546110    0.798458
H       -6.690514    1.159511    1.365137
H       -6.490640   -0.381463    0.511334
H       -5.728171    1.084505   -0.124774
C       -1.234667    3.842396    0.792674
H       -1.321220    3.434380   -0.223495
C        0.117971    3.401428    1.352705
H        0.939462    3.771099    0.725646
H        0.193382    2.303535    1.407248
H        0.262570    3.795449    2.369311
C       -1.294288    5.364492    0.689860
H       -2.261401    5.724934    0.315203
H       -0.510891    5.728263    0.012022
H       -1.124497    5.841791    1.663869
C       -2.300207   -1.676037   -2.577014
C       -1.128478   -1.945741   -3.313174
C       -0.962645   -3.231625   -3.834365
H       -0.078232   -3.454966   -4.429904
C       -1.902599   -4.230528   -3.609678
H       -1.751504   -5.225282   -4.025606
C       -3.022148   -3.960267   -2.833923
H       -3.739975   -4.754212   -2.628785
C       -3.242252   -2.687322   -2.301843
C       -0.108437   -0.860594   -3.602729
H       -0.188547   -0.110773   -2.799333
C        1.332045   -1.360943   -3.606597
H        1.524300   -2.090254   -4.404873
H        1.608101   -1.831320   -2.654490
H        2.023105   -0.523727   -3.773320
C       -0.416042   -0.159399   -4.926486
H       -0.440690   -0.880680   -5.755001
H        0.357163    0.585238   -5.157020
H       -1.381164    0.360727   -4.906590
C       -4.435012   -2.448530   -1.395828
H       -4.570667   -1.362733   -1.276767
C       -4.155858   -3.032553   -0.008234
H       -3.971600   -4.113959   -0.070904
H       -5.011903   -2.874661    0.660635
H       -3.271549   -2.576110    0.461217
C       -5.735425   -3.012491   -1.962743
H       -5.934167   -2.650248   -2.979295
H       -6.584648   -2.726147   -1.330538
H       -5.720896   -4.109172   -2.002348
Al        1.934680   -0.029316   -0.092566
N        3.156384   -1.574761   -0.265285
N        3.073149    1.076256   -1.242911
C        4.146436   -1.709175   -1.146470
C        4.473405   -0.703670   -2.073682
H        5.244291   -0.950570   -2.798222
C        4.027358    0.620795   -2.072969
C        5.008990   -2.937465   -1.137045
H        4.447203   -3.835594   -0.861654
H        5.810165   -2.827994   -0.393581
H        5.485696   -3.089242   -2.110270
C        4.671314    1.570322   -3.041407
H        3.927614    1.967784   -3.744924
H        5.461221    1.079515   -3.615993
H        5.098776    2.439901   -2.526918
C        3.005786   -2.541633    0.790862
C        3.885634   -2.507426    1.889288
C        3.671036   -3.402827    2.940485
H        4.339140   -3.377143    3.801666
C        2.612497   -4.297981    2.919000
H        2.455759   -4.982092    3.751082
C        1.740810   -4.303168    1.837353
H        0.899859   -4.994325    1.831725
C        1.908248   -3.427209    0.763507
C        4.989338   -1.477434    2.029838
H        5.078197   -0.917586    1.086664
C        4.620406   -0.478549    3.127142
H        4.531795   -0.983621    4.097893
H        3.655603    0.006688    2.926649
H        5.391938    0.296939    3.224943
C        6.349290   -2.106679    2.327336
H        7.134886   -1.340544    2.342240
H        6.630214   -2.864377    1.585229
H        6.356376   -2.597500    3.309043
C        0.965386   -3.481934   -0.420112
H        0.868218   -2.458483   -0.817561
C        1.548712   -4.366340   -1.522489
H        2.499495   -3.971274   -1.904452
H        0.854313   -4.440789   -2.368643
H        1.735917   -5.382003   -1.147016
C       -0.446825   -3.918152   -0.056346
H       -1.105489   -3.797849   -0.924936
H       -0.849228   -3.301164    0.758658
H       -0.497807   -4.974129    0.243951
C        2.900524    2.500653   -1.122885
C        2.063572    3.217122   -1.999182
C        1.963938    4.603184   -1.840708
H        1.312214    5.166520   -2.509104
C        2.674668    5.271259   -0.855261
H        2.594913    6.352782   -0.758001
C        3.462542    4.545984    0.029842
H        3.984953    5.068664    0.828455
C        3.571343    3.156923   -0.064891
C        1.229983    2.552979   -3.076279
H        1.531155    1.496113   -3.141909
C       -0.250339    2.592158   -2.692670
H       -0.599728    3.627623   -2.567030
H       -0.423302    2.069359   -1.739887
H       -0.878425    2.120489   -3.459596
C        1.437976    3.198156   -4.446328
H        0.867372    2.668125   -5.218738
H        2.492759    3.202206   -4.748296
H        1.094568    4.240301   -4.454880
C        4.379871    2.385656    0.963106
H        3.903271    1.397521    1.082464
C        4.362468    3.049192    2.335652
H        4.928435    3.989435    2.347187
H        4.822907    2.392442    3.081385
H        3.338041    3.263287    2.663950
C        5.815181    2.135156    0.499193
H        6.335221    3.083693    0.306890
H        5.854187    1.535592   -0.418617
H        6.381612    1.594146    1.269361
H        0.799189   -0.467729    2.685325
C       -0.831536   -0.822819    3.161767
C       -1.377166    0.176871    3.985920
C       -1.013163   -2.157289    3.563411
C       -2.112267   -0.143023    5.126247
H       -1.243480    1.227467    3.718084
C       -1.749953   -2.479889    4.702011
H       -0.567983   -2.960640    2.972610
C       -2.306799   -1.474665    5.492110
H       -2.541015    0.658640    5.730438
H       -1.884842   -3.526704    4.978397
H       -2.877257   -1.725803    6.385611
141
TS-1b-toluene_meta1.log
Pd        0.888853    0.090196   -1.012700
P        2.000603   -0.389572    1.031822
C        2.063591    1.108427    2.133453
H        2.712058    0.887541    3.000215
C        0.689306    1.523287    2.667369
H        0.009865    1.691015    1.811934
H        0.242196    0.712369    3.262931
C        0.780506    2.796072    3.504473
H       -0.220815    3.087070    3.854692
H        1.380997    2.596064    4.407661
C        1.413984    3.936970    2.718129
H        1.484910    4.840894    3.339250
H        0.757021    4.190391    1.870228
C        2.781264    3.537497    2.179772
H        3.476302    3.367064    3.019224
H        3.214118    4.350547    1.580005
C        2.678239    2.270198    1.341862
H        3.661037    1.995892    0.930130
H        2.030455    2.459065    0.467998
C        3.811717   -0.745792    0.748471
H        4.043047   -0.035921   -0.067187
C        4.818600   -0.475751    1.871003
H        4.656367   -1.171990    2.708361
H        4.689775    0.535351    2.281305
C        6.244890   -0.636255    1.349149
H        6.423806    0.124690    0.570681
H        6.968071   -0.437399    2.152161
C        6.468153   -2.021488    0.754343
H        6.367906   -2.775778    1.552860
H        7.492715   -2.114563    0.369421
C        5.454588   -2.314109   -0.345537
H        5.597641   -3.328354   -0.743586
H        5.614409   -1.621051   -1.186414
C        4.025980   -2.144045    0.159006
H        3.305493   -2.323323   -0.654226
H        3.825516   -2.904135    0.933139
C        1.288393   -1.722723    2.117992
H        0.358296   -1.250585    2.486241
C        0.846056   -2.951423    1.310713
H        0.187434   -2.630656    0.486805
H        1.719549   -3.426226    0.838190
C        0.139775   -3.974389    2.195004
H       -0.121067   -4.861857    1.603070
H       -0.816692   -3.549506    2.541018
C        0.980986   -4.359034    3.406198
H        0.441733   -5.078439    4.037489
H        1.896616   -4.871083    3.066391
C        1.373291   -3.126697    4.211609
H        1.985554   -3.406189    5.079949
H        0.463388   -2.649095    4.612337
C        2.120400   -2.125175    3.336881
H        3.060837   -2.587383    2.996503
H        2.406903   -1.237701    3.920885
Al       -1.518742    0.151333   -0.712184
N       -2.815755    1.632844   -0.641574
N       -2.930294   -1.089617   -1.291117
C       -3.964910    1.686800   -1.328515
C       -4.511730    0.576819   -1.986523
H       -5.436346    0.744643   -2.530584
C       -4.079544   -0.752044   -1.882931
C       -4.739901    2.971573   -1.381313
H       -4.966743    3.338470   -0.372403
H       -5.677543    2.847982   -1.929242
H       -4.154903    3.762703   -1.867041
C       -4.978738   -1.824561   -2.423091
H       -5.789624   -1.400916   -3.021471
H       -5.425231   -2.404776   -1.604971
H       -4.419782   -2.544196   -3.032957
C       -2.456599    2.777908    0.151625
C       -2.745612    2.750463    1.534071
C       -2.470972    3.893787    2.288092
H       -2.697368    3.900094    3.352637
C       -1.900588    5.020787    1.708112
H       -1.692741    5.900647    2.315153
C       -1.557583    5.001829    0.364228
H       -1.063252    5.866576   -0.078598
C       -1.818206    3.885986   -0.436131
C       -3.327640    1.511835    2.192138
H       -2.852806    0.638373    1.709083
C       -3.011355    1.426848    3.680886
H       -1.942168    1.568204    3.880312
H       -3.300826    0.446428    4.076079
H       -3.564027    2.178528    4.259404
C       -4.836418    1.385382    1.972082
H       -5.360916    2.266210    2.367201
H       -5.229244    0.503374    2.496233
H       -5.098907    1.280454    0.912998
C       -1.332608    3.875451   -1.870758
H       -1.764388    3.000327   -2.377536
C        0.187422    3.705914   -1.878855
H        0.576220    3.632213   -2.902590
H        0.479524    2.786780   -1.349658
H        0.678686    4.557714   -1.385114
C       -1.740511    5.122343   -2.651917
H       -2.824997    5.291068   -2.635304
H       -1.430503    5.035448   -3.699906
H       -1.264243    6.025442   -2.249119
C       -2.679255   -2.477929   -1.020780
C       -1.855491   -3.231821   -1.877641
C       -1.626524   -4.574425   -1.560686
H       -0.997759   -5.171151   -2.221861
C       -2.180236   -5.156573   -0.429110
H       -1.989350   -6.204258   -0.201864
C       -2.966464   -4.389351    0.421465
H       -3.378513   -4.837410    1.326643
C       -3.227624   -3.045758    0.148531
C       -1.215661   -2.650267   -3.120843
H       -1.448192   -1.576633   -3.160085
C        0.304412   -2.780840   -3.065500
H        0.620517   -3.833379   -3.061923
H        0.706840   -2.293318   -2.163799
H        0.761660   -2.294297   -3.936033
C       -1.766582   -3.300794   -4.389497
H       -1.548322   -4.377072   -4.409576
H       -1.312210   -2.854897   -5.282546
H       -2.854666   -3.185968   -4.475017
C       -4.048601   -2.236808    1.134908
H       -4.214048   -1.234840    0.713144
C       -3.281285   -2.061280    2.445005
H       -3.088693   -3.031908    2.922020
H       -3.854766   -1.450899    3.155285
H       -2.308024   -1.574085    2.283333
C       -5.417144   -2.860443    1.401837
H       -5.993493   -2.999386    0.478984
H       -6.009075   -2.226164    2.073548
H       -5.324184   -3.844357    1.879720
H        0.887270    0.516708   -2.579411
C        2.545413    0.441486   -2.261640
C        3.201668    1.679434   -2.164699
C        3.232512   -0.593648   -2.918105
C        4.509708    1.880742   -2.618980
H        2.696185    2.519278   -1.683829
C        4.530118   -0.406920   -3.391830
H        2.762170   -1.570036   -3.035771
C        5.176601    0.816642   -3.232933
H        5.050245   -1.234549   -3.876417
H        6.197615    0.951628   -3.591876
C        5.168284    3.219482   -2.456341
H        4.908465    3.902519   -3.277262
H        4.856622    3.711714   -1.525801
H        6.261652    3.137174   -2.443279
141
TS-1b-toluene_meta2.log
Pd        0.883795    0.215926   -0.976861
P        1.984430    0.148632    1.128264
C        1.768589    1.748301    2.052281
H        2.406297    1.729457    2.954291
C        0.325440    1.994968    2.502460
H       -0.336145    1.959287    1.617915
H       -0.014609    1.192421    3.175258
C        0.183404    3.349036    3.191795
H       -0.864384    3.513727    3.483215
H        0.770136    3.346238    4.125653
C        0.664046    4.483171    2.295535
H        0.567604    5.449408    2.810339
H        0.012011    4.534433    1.408458
C        2.098141    4.249870    1.840074
H        2.774239    4.282502    2.711109
H        2.425153    5.052391    1.164669
C        2.230338    2.899334    1.148691
H        3.261847    2.741951    0.801168
H        1.603745    2.885777    0.239395
C        3.838840    0.060675    0.923612
H        3.985631    0.706302    0.037840
C        4.746074    0.608125    2.030432
H        4.662806   -0.012207    2.936116
H        4.443240    1.622805    2.323147
C        6.199740    0.625992    1.562328
H        6.287755    1.320340    0.709860
H        6.849199    1.021353    2.355552
C        6.663204   -0.758899    1.126798
H        6.652235   -1.433791    1.999095
H        7.703781   -0.724136    0.776748
C        5.751770   -1.321176    0.042797
H        6.072118   -2.331221   -0.249536
H        5.827505   -0.693825   -0.859463
C        4.297028   -1.339030    0.499379
H        3.644913   -1.722704   -0.300709
H        4.195812   -2.033449    1.350776
C        1.453372   -1.155719    2.345230
H        0.447358   -0.803018    2.640377
C        1.242305   -2.520790    1.674959
H        0.572127   -2.403422    0.807529
H        2.197443   -2.896190    1.276465
C        0.674967   -3.542033    2.656145
H        0.581036   -4.519374    2.164181
H       -0.349398   -3.242777    2.932180
C        1.519814   -3.650526    3.919691
H        1.077687   -4.373936    4.618306
H        2.517208   -4.042125    3.659095
C        1.681383   -2.290054    4.586229
H        2.296769   -2.369803    5.492843
H        0.692908   -1.924242    4.911416
C        2.293436   -1.283681    3.617293
H        3.306529   -1.624312    3.349324
H        2.415805   -0.303270    4.101573
Al       -1.512919   -0.082260   -0.730813
N       -3.026874    1.171334   -0.862754
N       -2.692059   -1.591113   -1.182768
C       -4.144614    0.962978   -1.571298
C       -4.488224   -0.288563   -2.100082
H       -5.407608   -0.334154   -2.676034
C       -3.858311   -1.510654   -1.829981
C       -5.106369    2.094288   -1.792234
H       -5.421451    2.537492   -0.839241
H       -5.994328    1.761082   -2.335578
H       -4.633860    2.904500   -2.361706
C       -4.560470   -2.767567   -2.251606
H       -5.408781   -2.550151   -2.905914
H       -4.935230   -3.314264   -1.376348
H       -3.876732   -3.453637   -2.765465
C       -2.876948    2.443267   -0.207708
C       -3.209818    2.532359    1.162241
C       -3.140603    3.784357    1.777542
H       -3.405093    3.879639    2.828944
C       -2.726980    4.911022    1.076605
H       -2.678368    5.877100    1.576788
C       -2.334670    4.789222   -0.248259
H       -1.960905    5.662566   -0.782963
C       -2.392339    3.560799   -0.912827
C       -3.619824    1.303210    1.954213
H       -3.000077    0.464261    1.588384
C       -3.348744    1.442116    3.447845
H       -2.320677    1.767169    3.648420
H       -3.502967    0.482083    3.953522
H       -4.028227    2.162991    3.920892
C       -5.082614    0.918066    1.724841
H       -5.749448    1.746453    2.000846
H       -5.354544    0.053377    2.345600
H       -5.287885    0.649773    0.682084
C       -1.856997    3.459175   -2.326053
H       -2.124004    2.471261   -2.728321
C       -0.330175    3.540949   -2.286906
H        0.102035    3.412122   -3.287479
H        0.086299    2.750866   -1.644467
H       -0.000728    4.513904   -1.892870
C       -2.429347    4.521256   -3.261977
H       -3.526657    4.510552   -3.286884
H       -2.069045    4.363554   -4.285350
H       -2.120336    5.531336   -2.963760
C       -2.238947   -2.882433   -0.745579
C       -1.287583   -3.595309   -1.498994
C       -0.864229   -4.839461   -1.021222
H       -0.134008   -5.404923   -1.600620
C       -1.351939   -5.362956    0.167923
H       -1.008611   -6.333930    0.521553
C       -2.269520   -4.632810    0.913005
H       -2.632742   -5.030330    1.861641
C       -2.726500   -3.387812    0.477930
C       -0.709885   -3.070346   -2.796433
H       -1.107563   -2.060256   -2.968592
C        0.808943   -2.948280   -2.705210
H        1.286461   -3.929743   -2.576376
H        1.098938   -2.306955   -1.858828
H        1.213183   -2.493369   -3.618056
C       -1.110040   -3.945826   -3.983579
H       -0.723412   -4.967625   -3.870286
H       -0.703471   -3.540815   -4.918202
H       -2.199214   -4.018762   -4.096595
C       -3.692995   -2.609284    1.350156
H       -3.999089   -1.702255    0.809162
C       -3.003979   -2.163329    2.639412
H       -2.676619   -3.028988    3.231272
H       -3.687967   -1.574095    3.264587
H       -2.114459   -1.549468    2.432810
C       -4.955622   -3.406360    1.671931
H       -5.473366   -3.741150    0.764722
H       -5.660284   -2.800037    2.254767
H       -4.725872   -4.300798    2.265465
H        0.872908    0.438264   -2.585146
C        2.510201    0.655059   -2.237353
C        2.979230    1.977942   -2.327450
C        3.356645   -0.354117   -2.722562
C        4.256513    2.257376   -2.810310
H        2.351618    2.802037   -1.986398
C        4.636984   -0.091603   -3.222507
H        3.027719   -1.394329   -2.686777
C        5.089329    1.231086   -3.249446
H        6.089379    1.454342   -3.623191
H        4.607487    3.289721   -2.839801
C        5.500911   -1.213218   -3.720793
H        5.393483   -1.357379   -4.805006
H        6.564866   -1.025292   -3.529235
H        5.238173   -2.165504   -3.243293
141
TS-1b-toluene_ortho1.log
Pd        0.552289   -0.668344   -0.299544
P        2.441774    0.679826    0.217347
C        2.640835    2.300563   -0.675133
H        3.637748    2.701100   -0.418773
C        1.607641    3.358098   -0.280973
H        0.591745    2.975759   -0.491426
H        1.644639    3.557907    0.799464
C        1.847960    4.655885   -1.046822
H        1.105641    5.409112   -0.750253
H        2.833409    5.062524   -0.763380
C        1.814406    4.430351   -2.552680
H        2.004187    5.369744   -3.090568
H        0.801520    4.102820   -2.838898
C        2.816904    3.360704   -2.966665
H        3.840440    3.724849   -2.776091
H        2.754497    3.167184   -4.046336
C        2.594411    2.068942   -2.188709
H        3.335858    1.314112   -2.490466
H        1.607166    1.644477   -2.441205
C        4.013847   -0.214764   -0.251913
H        3.728336   -0.662190   -1.223264
C        5.304862    0.577734   -0.478112
H        5.646544    1.018332    0.472170
H        5.143127    1.418400   -1.167077
C        6.394308   -0.334489   -1.040929
H        6.079316   -0.681258   -2.038951
H        7.323335    0.233030   -1.190202
C        6.642395   -1.545607   -0.148896
H        7.059792   -1.203659    0.812997
H        7.401118   -2.201122   -0.597602
C        5.351472   -2.312659    0.113195
H        5.532778   -3.157910    0.791262
H        4.973486   -2.746871   -0.826279
C        4.282238   -1.392832    0.689679
H        3.354079   -1.950504    0.876173
H        4.628097   -1.003630    1.662772
C        2.553895    1.188685    2.001664
H        1.743637    1.936940    2.061757
C        2.145708    0.065164    2.959546
H        1.215191   -0.395756    2.596696
H        2.906577   -0.729851    2.957564
C        1.978263    0.596905    4.378552
H        1.714583   -0.221060    5.063284
H        1.131980    1.304051    4.399181
C        3.239586    1.307766    4.858372
H        3.094354    1.714760    5.868268
H        4.058181    0.573470    4.936200
C        3.656887    2.412369    3.893228
H        4.579034    2.899488    4.238594
H        2.878498    3.194719    3.878416
C        3.836068    1.871975    2.476408
H        4.664037    1.144165    2.467729
H        4.128281    2.681788    1.791259
Al       -1.684492    0.049245    0.352889
N       -3.038013    1.465158    0.207242
N       -3.098910   -1.303293    0.637070
C       -4.344709    1.388234    0.495245
C       -4.959808    0.200133    0.898927
H       -6.016319    0.260321    1.142159
C       -4.388028   -1.079747    0.915729
C       -5.206726    2.610125    0.363320
H       -4.864665    3.413621    1.028260
H       -6.250617    2.387464    0.598686
H       -5.155183    3.018167   -0.653726
C       -5.293356   -2.234852    1.235510
H       -6.328566   -1.905877    1.359010
H       -4.977000   -2.737023    2.158909
H       -5.255087   -2.997750    0.448576
C       -2.536438    2.700826   -0.325615
C       -2.182824    3.754059    0.541991
C       -1.697505    4.936182   -0.019435
H       -1.414195    5.760833    0.634523
C       -1.557875    5.075593   -1.395635
H       -1.176462    6.005531   -1.815554
C       -1.881578    4.016604   -2.232088
H       -1.750448    4.120782   -3.309737
C       -2.370642    2.811845   -1.719516
C       -2.260986    3.599937    2.048307
H       -2.940601    2.764921    2.270358
C       -0.886673    3.224146    2.607163
H       -0.496479    2.312971    2.128972
H       -0.934290    3.051703    3.690395
H       -0.159628    4.028630    2.424552
C       -2.809959    4.838672    2.749887
H       -2.125081    5.692056    2.667757
H       -2.949774    4.643062    3.819624
H       -3.776172    5.152295    2.334639
C       -2.682646    1.672416   -2.671219
H       -3.148902    0.858862   -2.094226
C       -1.396639    1.121969   -3.289869
H       -1.616890    0.290043   -3.972601
H       -0.705353    0.748751   -2.516764
H       -0.868957    1.896498   -3.865548
C       -3.678438    2.083770   -3.753638
H       -4.612918    2.466544   -3.325072
H       -3.926565    1.227943   -4.393474
H       -3.267711    2.867591   -4.403279
C       -2.668313   -2.672536    0.526960
C       -2.535891   -3.229782   -0.762697
C       -2.110339   -4.555965   -0.860175
H       -1.982905   -5.006244   -1.842368
C       -1.811431   -5.303350    0.272853
H       -1.471684   -6.332528    0.170392
C       -1.912026   -4.724247    1.529660
H       -1.644893   -5.304133    2.412629
C       -2.334418   -3.400991    1.681937
C       -2.800835   -2.401397   -2.008530
H       -2.425969   -1.383877   -1.797804
C       -2.026546   -2.898388   -3.223441
H       -2.417461   -3.854209   -3.596932
H       -0.961202   -3.033044   -2.993793
H       -2.110796   -2.177082   -4.045936
C       -4.289506   -2.277381   -2.332740
H       -4.742336   -3.265421   -2.493005
H       -4.433670   -1.692783   -3.251506
H       -4.849372   -1.773639   -1.535451
C       -2.334560   -2.753474    3.052252
H       -2.978514   -1.863051    3.011642
C       -0.920496   -2.273090    3.383656
H       -0.232657   -3.124299    3.482811
H       -0.899105   -1.706443    4.324148
H       -0.524845   -1.632079    2.582266
C       -2.876857   -3.659937    4.152585
H       -3.874102   -4.049182    3.910485
H       -2.948547   -3.112835    5.100230
H       -2.222534   -4.522494    4.330599
H       -0.278360   -1.901836   -0.877907
C        1.358415   -2.458503   -1.091090
C        1.837515   -2.556486   -2.414343
C        1.548442   -3.556652   -0.237776
C        2.529820   -3.703719   -2.818643
C        2.243968   -4.693426   -0.646765
H        1.137289   -3.517747    0.774338
C        2.742043   -4.768631   -1.945565
H        3.281366   -5.653243   -2.281895
H        2.907806   -3.760035   -3.841919
H        2.385645   -5.524151    0.045551
C        1.614581   -1.428923   -3.376410
H        1.962451   -1.669961   -4.389220
H        0.549404   -1.159631   -3.432284
H        2.134041   -0.516652   -3.047067
141
TS-1b-toluene_ortho2.log
Pd        0.490130   -0.626392   -0.360995
P        2.492460    0.473669    0.297166
C        2.847295    2.029861   -0.653739
H        3.868062    2.361225   -0.392336
C        1.895741    3.184244   -0.333538
H        0.857637    2.877171   -0.558958
H        1.920359    3.427012    0.738682
C        2.263994    4.421020   -1.147426
H        1.584752    5.248404   -0.902130
H        3.275461    4.753094   -0.858531
C        2.240046    4.129822   -2.642349
H        2.521587    5.023318   -3.216974
H        1.207442    3.879251   -2.935815
C        3.151954    2.958742   -2.987158
H        4.200256    3.242556   -2.794220
H        3.089448    2.721540   -4.058138
C        2.808018    1.727828   -2.156587
H        3.481013    0.895432   -2.410019
H        1.791047    1.378981   -2.406203
C        3.981355   -0.569782   -0.131025
H        3.677418   -0.981775   -1.110693
C        5.347035    0.094938   -0.328705
H        5.716607    0.499322    0.626839
H        5.279242    0.946567   -1.019461
C        6.350436   -0.919549   -0.875371
H        6.014166   -1.242322   -1.874819
H        7.331326   -0.444627   -1.015693
C        6.469560   -2.141225    0.028409
H        6.893843   -1.831032    0.998062
H        7.175075   -2.866794   -0.398557
C        5.108492   -2.786641    0.261177
H        5.196839   -3.640854    0.946773
H        4.718717   -3.187476   -0.688259
C        4.110821   -1.772071    0.807000
H        3.127072   -2.239084    0.954687
H        4.450240   -1.426800    1.798938
C        2.627080    1.019172    2.068384
H        1.912632    1.861547    2.094942
C        2.070391   -0.026053    3.040306
H        1.089953   -0.367803    2.675964
H        2.723203   -0.913100    3.056110
C        1.961408    0.545769    4.449642
H        1.591321   -0.220553    5.144734
H        1.210826    1.353791    4.450171
C        3.296541    1.103618    4.931869
H        3.193985    1.539407    5.934947
H        4.019443    0.276679    5.026587
C        3.850207    2.135285    3.955269
H        4.820777    2.515398    4.302230
H        3.170053    3.003633    3.920156
C        3.976287    1.552108    2.550156
H        4.709662    0.729144    2.565236
H        4.371794    2.306881    1.853999
Al       -1.674322    0.154599    0.416755
N       -2.883176    1.690567    0.193578
N       -3.211720   -1.054415    0.668574
C       -4.192117    1.742082    0.471482
C       -4.912824    0.629711    0.919321
H       -5.956881    0.797471    1.166028
C       -4.469310   -0.699116    0.959362
C       -4.942803    3.028648    0.283680
H       -4.551571    3.818779    0.937364
H       -6.007709    2.902001    0.494831
H       -4.828778    3.401755   -0.741536
C       -5.480102   -1.752456    1.312919
H       -6.473579   -1.318190    1.452543
H       -5.195860   -2.271366    2.237616
H       -5.537986   -2.525929    0.537535
C       -2.264951    2.857480   -0.371082
C       -1.854633    3.914692    0.467363
C       -1.269533    5.036170   -0.122293
H       -0.942278    5.861771    0.509487
C       -1.088759    5.114791   -1.498723
H       -0.634168    6.000057   -1.941630
C       -1.463481    4.048801   -2.303815
H       -1.298261    4.101014   -3.380602
C       -2.046512    2.899832   -1.761630
C       -1.975141    3.821861    1.976087
H       -2.727747    3.056503    2.212774
C       -0.649008    3.348493    2.575423
H       -0.333952    2.389660    2.137343
H       -0.730159    3.220664    3.662821
H        0.148723    4.079372    2.379297
C       -2.427139    5.126753    2.624929
H       -1.667092    5.913038    2.534891
H       -2.608174    4.979307    3.696197
H       -3.351690    5.511332    2.175809
C       -2.402103    1.749201   -2.683368
H       -2.872073    0.958631   -2.079307
C       -1.141987    1.158792   -3.317189
H       -1.387866    0.301936   -3.958354
H       -0.441358    0.803998   -2.545139
H       -0.619958    1.902506   -3.936774
C       -3.416041    2.160428   -3.748817
H       -4.344335    2.540348   -3.303865
H       -3.673554    1.305199   -4.386481
H       -3.016152    2.946885   -4.402406
C       -2.937770   -2.460737    0.525792
C       -2.917592   -3.005921   -0.776066
C       -2.701411   -4.379808   -0.906661
H       -2.676122   -4.823848   -1.899817
C       -2.504411   -5.188524    0.206720
H       -2.341642   -6.257600    0.080758
C       -2.478327   -4.624288    1.474552
H       -2.278303   -5.254411    2.340772
C       -2.680256   -3.253899    1.658260
C       -3.126737   -2.130420   -1.998810
H       -2.648787   -1.161529   -1.779769
C       -2.445434   -2.672490   -3.249476
H       -2.923614   -3.590659   -3.615489
H       -1.382956   -2.884551   -3.074292
H       -2.513542   -1.935754   -4.059718
C       -4.606911   -1.858527   -2.271378
H       -5.157409   -2.796409   -2.428060
H       -4.724445   -1.249209   -3.177280
H       -5.089608   -1.315789   -1.449855
C       -2.518415   -2.638926    3.033192
H       -2.992235   -1.646458    3.023284
C       -1.027251   -2.432847    3.311102
H       -0.507883   -3.399503    3.369630
H       -0.866654   -1.901149    4.258561
H       -0.549415   -1.857255    2.504245
C       -3.173590   -3.451503    4.145383
H       -4.233927   -3.649043    3.942153
H       -3.107143   -2.918027    5.101096
H       -2.680609   -4.421647    4.286055
H       -0.362614   -1.679793   -1.227793
C        1.242985   -2.160276   -1.591461
C        1.744552   -1.892314   -2.873773
C        1.456338   -3.443863   -1.041829
C        2.501436   -2.834016   -3.572347
C        2.209219   -4.381759   -1.755222
C        2.742189   -4.084529   -3.008476
H        3.327653   -4.829769   -3.545247
H        2.898082   -2.590323   -4.558397
H        2.379890   -5.366552   -1.314589
H        1.554448   -0.918312   -3.330973
C        0.876906   -3.788765    0.297339
H        0.954464   -4.861082    0.521393
H        1.369795   -3.238387    1.114548
H       -0.183068   -3.500689    0.346691
141
TS-1b-toluene_para.log
Pd        0.623739   -0.468669   -0.655038
P        2.096001    0.711748    0.819771
C        2.330238    2.478367    0.289201
H        3.156075    2.906984    0.883926
C        1.100518    3.361708    0.513694
H        0.243444    2.947890   -0.049633
H        0.803724    3.362134    1.572890
C        1.381643    4.791847    0.061809
H        0.497496    5.420452    0.233837
H        2.188345    5.212740    0.685552
C        1.800771    4.842341   -1.401804
H        2.017148    5.875408   -1.708104
H        0.955639    4.500658   -2.021540
C        3.001245    3.940329   -1.661611
H        3.881143    4.338268   -1.128403
H        3.261380    3.941302   -2.729250
C        2.730820    2.516957   -1.189352
H        3.602501    1.873604   -1.380833
H        1.904544    2.079760   -1.774675
C        3.840718    0.045947    0.708632
H        3.906084   -0.230500   -0.359053
C        5.017329    0.983084    0.999018
H        5.014307    1.283090    2.059192
H        4.938505    1.909799    0.414999
C        6.338687    0.291477    0.669435
H        6.362199    0.075290   -0.412413
H        7.181289    0.967450    0.870540
C        6.497509   -1.012130    1.441623
H        6.555893   -0.787266    2.519826
H        7.443944   -1.503534    1.177483
C        5.319679   -1.943783    1.184060
H        5.418546   -2.865745    1.773829
H        5.316534   -2.247069    0.125010
C        3.994607   -1.257959    1.498375
H        3.149929   -1.930973    1.285791
H        3.957687   -1.033821    2.577930
C        1.640738    0.893980    2.613318
H        0.738859    1.527425    2.535847
C        1.169750   -0.411053    3.263305
H        0.456909   -0.921732    2.596490
H        2.019456   -1.098024    3.390930
C        0.547720   -0.131691    4.628341
H        0.229837   -1.070258    5.103295
H       -0.367073    0.469598    4.489831
C        1.510346    0.622992    5.539120
H        1.036074    0.840889    6.505665
H        2.377773   -0.020962    5.758841
C        2.001681    1.907560    4.882441
H        2.714632    2.429063    5.535681
H        1.148489    2.593526    4.741892
C        2.631604    1.623385    3.521813
H        3.527597    0.995973    3.660974
H        2.977494    2.558772    3.057910
Al       -1.772379   -0.289434   -0.304602
N       -3.178465    0.989555   -0.779379
N       -3.103306   -1.742582   -0.180169
C       -4.481238    0.749449   -0.988114
C       -5.058775   -0.513039   -0.825920
H       -6.127364   -0.583642   -1.007105
C       -4.419356   -1.684266   -0.395563
C       -5.384370    1.881186   -1.384392
H       -5.449518    2.628725   -0.583002
H       -6.393906    1.526303   -1.607190
H       -4.993459    2.414145   -2.259662
C       -5.285689   -2.882668   -0.127031
H       -6.224390   -2.822291   -0.685679
H       -5.541575   -2.930441    0.940664
H       -4.782366   -3.823376   -0.369543
C       -2.721595    2.347156   -0.895412
C       -2.817799    3.201715    0.222473
C       -2.381293    4.520877    0.086344
H       -2.442042    5.193724    0.942069
C       -1.862790    4.986431   -1.116303
H       -1.532994    6.020561   -1.207385
C       -1.739770    4.119630   -2.193241
H       -1.307350    4.478693   -3.127877
C       -2.152069    2.787068   -2.104947
C       -3.313289    2.707872    1.569120
H       -3.819777    1.742513    1.419366
C       -2.122451    2.457976    2.498074
H       -1.418172    1.736734    2.056094
H       -2.451635    2.064985    3.469198
H       -1.567018    3.389218    2.680290
C       -4.315778    3.657491    2.219215
H       -3.854720    4.617427    2.484164
H       -4.710518    3.224278    3.146042
H       -5.165251    3.872780    1.559200
C       -1.951126    1.872519   -3.297020
H       -2.356727    0.882140   -3.043723
C       -0.460519    1.696192   -3.587148
H       -0.302336    1.003506   -4.423848
H        0.061350    1.282239   -2.710847
H        0.012338    2.654605   -3.847693
C       -2.694847    2.375283   -4.533126
H       -3.771469    2.482833   -4.350148
H       -2.564806    1.681248   -5.372233
H       -2.317276    3.354268   -4.856491
C       -2.516964   -2.958557    0.309578
C       -1.799096   -3.775863   -0.589269
C       -1.128565   -4.883543   -0.065566
H       -0.559718   -5.526568   -0.734426
C       -1.163189   -5.172930    1.293825
H       -0.625403   -6.037326    1.679771
C       -1.887375   -4.362417    2.157888
H       -1.912590   -4.596737    3.221894
C       -2.580356   -3.244602    1.686213
C       -1.792552   -3.487681   -2.079580
H       -1.751851   -2.393926   -2.200375
C       -0.580531   -4.057906   -2.804443
H       -0.613108   -5.154761   -2.857485
H        0.360895   -3.762482   -2.326785
H       -0.554680   -3.687635   -3.836040
C       -3.080124   -3.973968   -2.748822
H       -3.235168   -5.047505   -2.573550
H       -3.029306   -3.818008   -3.833702
H       -3.965864   -3.441578   -2.384582
C       -3.335095   -2.353871    2.656931
H       -4.025404   -1.719715    2.083484
C       -2.378589   -1.413982    3.387092
H       -1.631731   -1.981665    3.957679
H       -2.918301   -0.763981    4.088953
H       -1.828664   -0.771833    2.683056
C       -4.171984   -3.154122    3.651772
H       -4.835109   -3.867715    3.146738
H       -4.792205   -2.484452    4.259739
H       -3.543267   -3.726458    4.345373
H        0.361217   -1.349850   -1.977000
C        2.084677   -1.366517   -1.863216
C        2.784746   -0.672423   -2.861070
C        2.618923   -2.601608   -1.457257
C        4.002379   -1.140722   -3.356492
H        2.390034    0.272188   -3.240859
C        3.830354   -3.071546   -1.958061
H        2.086760   -3.197645   -0.711563
C        4.559463   -2.339048   -2.901877
H        4.536358   -0.558953   -4.111247
H        4.229248   -4.023116   -1.598332
C        5.898834   -2.812378   -3.381384
H        5.904590   -3.889443   -3.591034
H        6.209583   -2.293283   -4.295529
H        6.682729   -2.635810   -2.629406
138
TS-1b_TS1-PPdAl.log
Pd        0.915453    0.200714   -1.097152
P        2.146685   -0.000362    0.923043
C        2.050181    1.561806    1.928306
H        2.747721    1.482118    2.781354
C        0.650535    1.832705    2.488942
H       -0.071187    1.854938    1.652313
H        0.330887    1.012625    3.150612
C        0.600792    3.159760    3.240841
H       -0.418912    3.344197    3.609710
H        1.248738    3.099259    4.131263
C        1.057017    4.316135    2.360487
H        1.026793    5.262014    2.919336
H        0.349127    4.424456    1.522634
C        2.448884    4.059364    1.799283
H        3.182257    4.032616    2.622863
H        2.757023    4.880323    1.137295
C        2.488133    2.737229    1.044535
H        3.487518    2.563474    0.619685
H        1.800473    2.783873    0.181696
C        3.978264   -0.142148    0.587580
H        4.089088    0.537299   -0.277794
C        4.979275    0.323622    1.649640
H        4.935757   -0.333007    2.532263
H        4.735219    1.334229    2.005011
C        6.395972    0.311792    1.079286
H        6.449393    1.039248    0.251917
H        7.114290    0.649626    1.839001
C        6.775408   -1.068026    0.555166
H        6.801075   -1.778749    1.398274
H        7.789508   -1.053673    0.133384
C        5.770710   -1.553933   -0.482788
H        6.030030   -2.564012   -0.829304
H        5.809903   -0.898846   -1.367360
C        4.351038   -1.536416    0.072584
H        3.631126   -1.857876   -0.696157
H        4.279240   -2.264625    0.898263
C        1.648459   -1.340057    2.115850
H        0.677174   -0.967119    2.491595
C        1.346064   -2.666246    1.403356
H        0.619617   -2.489520    0.593084
H        2.257391   -3.049938    0.919809
C        0.817654   -3.716918    2.375386
H        0.663085   -4.667445    1.847500
H       -0.177081   -3.406054    2.734112
C        1.742161   -3.905570    3.571869
H        1.327062   -4.648831    4.266220
H        2.708215   -4.310298    3.226875
C        1.986981   -2.581932    4.285218
H        2.657203   -2.719159    5.144827
H        1.032882   -2.204845    4.690587
C        2.564982   -1.549857    3.322416
H        3.547379   -1.906210    2.973230
H        2.748839   -0.596354    3.839874
Al       -1.468263   -0.016220   -0.696424
N       -2.942435    1.290895   -0.667131
N       -2.727374   -1.461959   -1.128827
C       -4.110768    1.151030   -1.307823
C       -4.530927   -0.062444   -1.869462
H       -5.486038   -0.051178   -2.385877
C       -3.928229   -1.315246   -1.696082
C       -5.047023    2.320022   -1.411019
H       -5.288513    2.722121   -0.419044
H       -5.977165    2.041214   -1.912763
H       -4.584923    3.144738   -1.968031
C       -4.694268   -2.528750   -2.133179
H       -5.589406   -2.254403   -2.697419
H       -5.004011   -3.127263   -1.266743
H       -4.071915   -3.190093   -2.748014
C       -2.706342    2.526151    0.031090
C       -2.940562    2.562800    1.423768
C       -2.790196    3.783930    2.085193
H       -2.977986    3.839678    3.155705
C       -2.391068    4.928848    1.405631
H       -2.278275    5.869804    1.941976
C       -2.094302    4.855335    0.052774
H       -1.730822    5.740754   -0.468878
C       -2.236051    3.659962   -0.657718
C       -3.330412    1.311055    2.190749
H       -2.752717    0.474779    1.755494
C       -2.966604    1.384317    3.669302
H       -1.920430    1.676975    3.819333
H       -3.114624    0.409045    4.146661
H       -3.598091    2.101333    4.209876
C       -4.812681    0.964113    2.037723
H       -5.443194    1.793340    2.386833
H       -5.064383    0.080483    2.640177
H       -5.087633    0.741548    1.000201
C       -1.802007    3.605952   -2.107922
H       -2.134000    2.648486   -2.534786
C       -0.273861    3.630769   -2.170773
H        0.084609    3.532722   -3.203484
H        0.153865    2.797630   -1.593427
H        0.119156    4.572081   -1.758474
C       -2.394275    4.730842   -2.953658
H       -3.490333    4.760707   -2.902694
H       -2.110558    4.608585   -4.005547
H       -2.026519    5.714033   -2.633020
C       -2.296031   -2.784589   -0.770953
C       -1.441282   -3.511370   -1.620506
C       -1.040950   -4.789338   -1.218082
H       -0.384750   -5.365043   -1.871344
C       -1.460053   -5.333672   -0.012186
H       -1.137992   -6.331883    0.280350
C       -2.278564   -4.589460    0.828212
H       -2.585015   -5.004054    1.789589
C       -2.705992   -3.309162    0.472660
C       -0.937596   -2.962620   -2.938742
H       -1.324398   -1.940444   -3.057466
C        0.586776   -2.874083   -2.940458
H        1.047904   -3.868348   -2.858037
H        0.943911   -2.254903   -2.102915
H        0.943561   -2.411775   -3.869332
C       -1.428630   -3.796383   -4.121774
H       -1.050214   -4.825895   -4.065914
H       -1.078910   -3.368050   -5.068854
H       -2.523807   -3.852875   -4.164295
C       -3.561110   -2.518261    1.444373
H       -3.835756   -1.564540    0.970760
C       -2.768019   -2.189519    2.708546
H       -2.459913   -3.104373    3.232809
H       -3.374942   -1.597698    3.406400
H       -1.856293   -1.617890    2.478312
C       -4.854256   -3.247996    1.802602
H       -5.451689   -3.485720    0.913940
H       -5.475376   -2.635782    2.468576
H       -4.650537   -4.193310    2.322375
H        0.804325    0.504562   -2.688155
C        2.460742    0.643624   -2.456122
C        2.966792    1.955412   -2.518104
C        3.231568   -0.362374   -3.064294
C        4.205397    2.235781   -3.093310
H        2.392694    2.775769   -2.085055
C        4.466660   -0.084186   -3.649152
H        2.872907   -1.392058   -3.062118
C        4.968479    1.215698   -3.658857
H        4.575052    3.261876   -3.100619
H        5.045114   -0.895315   -4.093668
H        5.934942    1.432817   -4.111222
117
TS-1c_TS1-PdP2.log
Pd        0.050976    1.118739   -0.356669
P       -1.821491   -0.440433   -0.005967
P        2.220693    0.129011   -0.188140
C        2.465242   -0.581933    1.520491
C        3.735558   -1.374513    1.853932
C        2.216476    0.525045    2.556269
H        1.618216   -1.290251    1.604734
C        3.688095   -1.911881    3.282769
H        4.625715   -0.741579    1.735238
H        3.862440   -2.209529    1.153235
C        2.186973   -0.029787    3.975119
H        3.014570    1.282609    2.480905
H        1.276608    1.050883    2.317807
C        3.463837   -0.796215    4.295330
H        4.611946   -2.461993    3.507008
H        2.865574   -2.641748    3.364625
H        2.023462    0.782115    4.696925
H        1.325423   -0.710830    4.075138
H        3.426535   -1.202329    5.314911
H        4.320939   -0.103182    4.268362
C        3.430508    1.546172   -0.363594
C        4.862038    1.434867    0.172470
C        3.405744    2.042790   -1.815850
H        2.928995    2.327252    0.233861
C        5.618548    2.748911   -0.016338
H        5.410149    0.622361   -0.325999
H        4.846627    1.184350    1.241179
C        4.177543    3.346596   -1.976874
H        3.846423    1.281541   -2.480350
H        2.360529    2.171541   -2.134847
C        5.606862    3.208001   -1.468066
H        6.648234    2.643137    0.351395
H        5.145514    3.524576    0.607857
H        4.166965    3.663726   -3.028316
H        3.663310    4.138294   -1.408502
H        6.151447    4.155481   -1.576346
H        6.143267    2.469644   -2.087348
C        2.753935   -1.194359   -1.394688
C        4.246423   -1.442796   -1.642205
C        2.034449   -2.510373   -1.072071
H        2.329276   -0.828445   -2.347528
C        4.449614   -2.486965   -2.738043
H        4.735471   -1.781325   -0.716202
H        4.748879   -0.511752   -1.930605
C        2.244668   -3.546095   -2.170922
H        2.417244   -2.917819   -0.122338
H        0.964474   -2.318058   -0.910610
C        3.728215   -3.789356   -2.418439
H        5.522231   -2.665467   -2.892882
H        4.063129   -2.084466   -3.688715
H        1.740429   -4.486305   -1.910147
H        1.769900   -3.188615   -3.099875
H        3.870897   -4.518418   -3.227065
H        4.174408   -4.237647   -1.515262
C       -2.317333    0.007778    1.733226
C       -3.786136   -0.030999    2.162501
C       -1.402718   -0.684961    2.750233
H       -2.039631    1.073352    1.752660
C       -3.941823    0.559514    3.562647
H       -4.178799   -1.059863    2.151292
H       -4.396540    0.547140    1.454901
C       -1.585423   -0.094246    4.144051
H       -1.615097   -1.766054    2.785997
H       -0.354615   -0.587276    2.424755
C       -3.046561   -0.144253    4.575023
H       -4.993119    0.514258    3.877390
H       -3.674806    1.628839    3.525996
H       -0.949875   -0.621277    4.869301
H       -1.241389    0.954036    4.135429
H       -3.169337    0.299275    5.572092
H       -3.359434   -1.197969    4.664611
C       -1.775241   -2.307455   -0.053899
C       -2.892365   -3.101629    0.635161
C       -1.593484   -2.815373   -1.489933
H       -0.837394   -2.535429    0.489752
C       -2.587256   -4.597814    0.614132
H       -3.848641   -2.919228    0.124365
H       -3.029035   -2.767231    1.670691
C       -1.276362   -4.306334   -1.506306
H       -2.526063   -2.643427   -2.051051
H       -0.815773   -2.237969   -2.013136
C       -2.368089   -5.105797   -0.805561
H       -3.397098   -5.155199    1.104027
H       -1.678286   -4.785344    1.209616
H       -1.134073   -4.657372   -2.537752
H       -0.318219   -4.472117   -0.986199
H       -2.120553   -6.175672   -0.799043
H       -3.307723   -5.008536   -1.373627
C       -3.232203    0.120844   -1.084489
C       -2.760932    0.331446   -2.531326
C       -4.547972   -0.665238   -1.098306
H       -3.438236    1.127700   -0.672919
C       -3.810573    1.085533   -3.339171
H       -2.574514   -0.648447   -3.000310
H       -1.799327    0.863567   -2.537615
C       -5.611629    0.094319   -1.888393
H       -4.380458   -1.642623   -1.580546
H       -4.906927   -0.881212   -0.084865
C       -5.153835    0.364644   -3.316939
H       -3.466607    1.227926   -4.373081
H       -3.926836    2.091996   -2.905757
H       -6.557409   -0.464815   -1.885593
H       -5.813869    1.052144   -1.381218
H       -5.912444    0.943004   -3.861289
H       -5.057676   -0.596578   -3.848685
H        0.545691    2.639093   -0.453702
C       -1.170450    2.814264   -0.323612
C       -1.602575    3.328140    0.913677
C       -1.766323    3.360804   -1.473889
C       -2.648061    4.246428    1.004607
C       -2.806627    4.285492   -1.390654
C       -3.267937    4.721432   -0.149679
H       -1.423960    3.043404   -2.459953
H       -3.259214    4.669126   -2.306069
H       -4.082215    5.441343   -0.083932
H       -2.972752    4.599338    1.984268
H       -1.116806    2.991785    1.833017
159
TS-2a_TS2-PdAl2.log
Pd       -0.085038    0.080999    0.337046
Al       -2.460189   -0.448331    0.378464
N       -3.389374   -1.967299   -0.464396
N       -4.176646    0.426358    0.760759
C       -4.687828   -2.270653   -0.372595
C       -5.627247   -1.410173    0.211654
H       -6.654829   -1.760893    0.237066
C       -5.398996   -0.112401    0.685383
C       -5.188767   -3.568233   -0.938476
H       -5.149349   -3.561994   -2.035644
H       -6.222128   -3.760261   -0.636941
H       -4.559359   -4.406879   -0.617714
C       -6.588629    0.694075    1.117245
H       -6.493793    1.007483    2.164758
H       -7.517963    0.129996    1.003096
H       -6.665307    1.620082    0.533692
C       -2.538565   -2.822314   -1.247011
C       -2.557192   -2.692921   -2.652813
C       -1.695595   -3.494842   -3.400083
H       -1.686158   -3.400469   -4.484950
C       -0.828230   -4.391365   -2.784360
H       -0.156027   -5.001327   -3.387012
C       -0.812724   -4.493594   -1.401783
H       -0.125164   -5.188357   -0.916509
C       -1.664310   -3.717132   -0.607542
C       -3.426488   -1.649689   -3.328251
H       -4.326382   -1.495373   -2.714243
C       -2.680860   -0.316417   -3.383243
H       -2.327680    0.001317   -2.390300
H       -3.324504    0.476926   -3.789104
H       -1.785805   -0.394094   -4.013971
C       -3.897532   -2.057603   -4.719832
H       -3.067691   -2.092498   -5.436969
H       -4.619323   -1.327877   -5.105559
H       -4.379520   -3.043712   -4.719913
C       -1.623957   -3.886299    0.896283
H       -2.335330   -3.176001    1.342988
C       -0.238361   -3.566558    1.446303
H       -0.219256   -3.668769    2.539068
H        0.062605   -2.536073    1.193618
H        0.520990   -4.245888    1.039181
C       -2.060477   -5.292815    1.306313
H       -3.068628   -5.532305    0.944645
H       -2.060653   -5.398022    2.398440
H       -1.377905   -6.052041    0.901572
C       -4.057025    1.790042    1.201243
C       -3.944643    2.075634    2.576331
C       -3.832435    3.411750    2.967962
H       -3.743784    3.646085    4.029248
C       -3.820843    4.439373    2.033694
H       -3.736443    5.474996    2.359467
C       -3.890425    4.135966    0.680674
H       -3.845095    4.938809   -0.056221
C       -3.998424    2.815525    0.237229
C       -3.885542    0.986032    3.628754
H       -4.109983    0.026343    3.141973
C       -2.471822    0.892243    4.207912
H       -2.203079    1.822641    4.727532
H       -1.725034    0.721652    3.420574
H       -2.399342    0.070878    4.932948
C       -4.911387    1.193369    4.741041
H       -4.710528    2.111831    5.307775
H       -4.882553    0.360134    5.453741
H       -5.934958    1.267237    4.351907
C       -3.984324    2.531264   -1.252572
H       -4.186832    1.459785   -1.402251
C       -2.593137    2.823129   -1.817852
H       -2.317956    3.875954   -1.659855
H       -2.547061    2.619431   -2.895534
H       -1.826787    2.202921   -1.330282
C       -5.058174    3.309488   -2.008577
H       -6.063041    3.111426   -1.615199
H       -5.052366    3.037148   -3.071463
H       -4.889315    4.392799   -1.950378
Al        2.192418    0.492061    0.703911
N        3.284602    2.023713    0.347302
N        3.634337   -0.596971    1.356705
C        4.467331    2.241973    0.932906
C        5.135469    1.263991    1.679880
H        6.082022    1.560014    2.121734
C        4.787974   -0.089137    1.808738
C        5.143102    3.568069    0.751977
H        4.433119    4.395379    0.866050
H        5.560554    3.658752   -0.259502
H        5.961793    3.693316    1.465546
C        5.784039   -0.993409    2.472577
H        5.400922   -1.362808    3.431544
H        6.727378   -0.473401    2.657081
H        5.980891   -1.881833    1.860714
C        2.786969    2.973242   -0.609531
C        3.345602    2.986474   -1.904953
C        2.781479    3.843419   -2.851057
H        3.182148    3.850606   -3.864785
C        1.708534    4.667534   -2.532118
H        1.280561    5.323572   -3.288528
C        1.186688    4.652129   -1.245743
H        0.351358    5.305307   -0.991339
C        1.708721    3.807746   -0.260951
C        4.493038    2.077433   -2.311096
H        4.937443    1.642741   -1.404640
C        3.995541    0.914677   -3.168791
H        3.528599    1.279512   -4.092351
H        3.236090    0.314601   -2.649537
H        4.829650    0.256903   -3.448511
C        5.599167    2.840189   -3.038861
H        6.459252    2.185103   -3.223499
H        5.951764    3.708546   -2.467192
H        5.260414    3.209712   -4.015073
C        1.126210    3.851748    1.138166
H        1.607567    3.068696    1.740600
C        1.426963    5.195229    1.804204
H        2.504326    5.400149    1.851705
H        1.034635    5.217233    2.828400
H        0.959996    6.022069    1.252127
C       -0.373218    3.570539    1.140676
H       -0.766852    3.555696    2.165499
H       -0.597825    2.590413    0.688599
H       -0.931661    4.337252    0.586037
C        3.410311   -2.011145    1.500234
C        3.005976   -2.536222    2.743439
C        2.872099   -3.922838    2.856220
H        2.560446   -4.347986    3.810665
C        3.113484   -4.760439    1.776944
H        3.009798   -5.838776    1.888281
C        3.453969   -4.218138    0.542590
H        3.606774   -4.879206   -0.308426
C        3.600988   -2.839420    0.372968
C        2.675821   -1.659122    3.937159
H        2.987365   -0.630012    3.708496
C        1.165858   -1.634185    4.183459
H        0.803193   -2.634846    4.458117
H        0.613795   -1.301577    3.295704
H        0.921374   -0.951320    5.007506
C        3.397799   -2.102406    5.209638
H        3.204773   -1.395445    6.025388
H        4.484852   -2.174974    5.078781
H        3.046785   -3.086477    5.546258
C        3.972537   -2.252899   -0.977375
H        3.361996   -1.342952   -1.116774
C        3.654637   -3.177247   -2.147384
H        4.353182   -4.024078   -2.196112
H        3.741444   -2.623506   -3.089818
H        2.635371   -3.579560   -2.093078
C        5.444444   -1.836448   -1.044949
H        6.100397   -2.686987   -0.812420
H        5.686803   -1.020880   -0.354490
H        5.695899   -1.491369   -2.055711
H        0.983334    0.605557    1.910653
C        0.623766    0.002313   -1.644773
C        0.859064   -1.226486   -2.292507
C        0.548931    1.136254   -2.481022
C        0.988736   -1.323738   -3.679160
H        0.912050   -2.140310   -1.695118
C        0.657404    1.046038   -3.868132
H        0.388422    2.121169   -2.038416
C        0.886777   -0.186379   -4.479794
H        1.160926   -2.300869   -4.135588
H        0.579885    1.952555   -4.472593
H        0.989052   -0.259068   -5.562480
138
TS-2b_TS2-PPdAl.log
Pd        0.563176   -0.373011   -0.199580
P        2.944433   -0.415156   -0.172449
C        3.824339   -1.020376   -1.700753
H        4.916832   -0.960803   -1.547451
C        3.458964   -0.173750   -2.923436
H        2.358090   -0.149442   -3.014554
H        3.777706    0.869124   -2.783347
C        4.070230   -0.726764   -4.206674
H        3.771649   -0.104704   -5.061722
H        5.169011   -0.659834   -4.145118
C        3.670551   -2.178701   -4.433486
H        4.134162   -2.570129   -5.349160
H        2.580531   -2.231738   -4.588314
C        4.045997   -3.035796   -3.231629
H        5.144021   -3.062106   -3.132912
H        3.724978   -4.075844   -3.381775
C        3.437639   -2.484001   -1.947383
H        3.725651   -3.113402   -1.093276
H        2.337734   -2.539495   -2.008428
C        3.654536   -1.511159    1.164060
H        3.048092   -2.428354    1.040773
C        5.126478   -1.930959    1.084692
H        5.774894   -1.055520    1.238399
H        5.376527   -2.327120    0.090827
C        5.437059   -2.979688    2.151075
H        4.850146   -3.888231    1.936729
H        6.493983   -3.275184    2.095820
C        5.092042   -2.478912    3.549298
H        5.752699   -1.631952    3.798967
H        5.295352   -3.258028    4.296629
C        3.641158   -2.018415    3.629382
H        3.413799   -1.618189    4.626725
H        2.969266   -2.879842    3.484603
C        3.331954   -0.974419    2.562752
H        2.280240   -0.665461    2.620204
H        3.940280   -0.073683    2.754059
C        3.610816    1.311674    0.049580
H        3.475198    1.747766   -0.956521
C        2.731992    2.146761    0.991081
H        1.677272    2.067915    0.678068
H        2.774781    1.730469    2.010314
C        3.180489    3.603843    1.013723
H        2.561307    4.177032    1.717292
H        3.001687    4.046837    0.018672
C        4.658840    3.736482    1.360315
H        4.966562    4.791003    1.347545
H        4.823052    3.378635    2.390150
C        5.520194    2.916483    0.407105
H        6.583027    3.002567    0.671751
H        5.420060    3.322560   -0.613228
C        5.091895    1.451816    0.405523
H        5.266385    1.031133    1.408595
H        5.715159    0.867701   -0.288160
Al       -1.601794    0.184466   -0.777143
N       -3.229676   -0.751659   -1.081425
N       -2.372473    1.925255   -0.915897
C       -4.262419   -0.218590   -1.743925
C       -4.321404    1.140115   -2.088251
H       -5.181330    1.451564   -2.673486
C       -3.480494    2.165516   -1.624452
C       -5.425488   -1.091695   -2.103124
H       -6.004078   -1.351333   -1.206949
H       -5.089440   -2.041809   -2.534978
H       -6.096709   -0.591780   -2.806097
C       -3.871802    3.583090   -1.913525
H       -3.103685    4.080095   -2.519229
H       -3.951902    4.165103   -0.987256
H       -4.824397    3.635196   -2.446509
C       -3.320854   -2.082153   -0.542414
C       -2.641045   -3.136341   -1.180855
C       -2.684012   -4.402412   -0.590320
H       -2.163788   -5.228842   -1.075383
C       -3.367913   -4.621205    0.597798
H       -3.385095   -5.613703    1.044858
C       -4.022493   -3.564934    1.218445
H       -4.540450   -3.731563    2.163273
C       -4.013081   -2.281337    0.669781
C       -1.868106   -2.947328   -2.470593
H       -1.950565   -1.893603   -2.773261
C       -0.384047   -3.247166   -2.268933
H        0.042968   -2.612633   -1.475691
H        0.179211   -3.050506   -3.191185
H       -0.220137   -4.297834   -1.991704
C       -2.447921   -3.798976   -3.599349
H       -2.371534   -4.870000   -3.369678
H       -1.904294   -3.624082   -4.535810
H       -3.507553   -3.577432   -3.778309
C       -4.687247   -1.151598    1.424945
H       -4.647219   -0.242315    0.807019
C       -3.935169   -0.859007    2.723341
H       -4.400896   -0.021016    3.260070
H       -2.880994   -0.613534    2.541710
H       -3.948534   -1.730218    3.391500
C       -6.157222   -1.447471    1.718584
H       -6.727016   -1.682966    0.810663
H       -6.634340   -0.584477    2.199931
H       -6.264889   -2.301009    2.400434
C       -1.649382    3.015467   -0.317183
C       -1.892107    3.308618    1.044418
C       -1.193410    4.374218    1.616139
H       -1.366340    4.627025    2.659842
C       -0.267892    5.109410    0.883486
H        0.265188    5.935666    1.351394
C       -0.002914    4.766141   -0.433176
H        0.754576    5.315164   -0.993593
C       -0.677383    3.712871   -1.058180
C       -2.847770    2.468392    1.876193
H       -2.644564    1.411995    1.622039
C       -2.622952    2.615851    3.376990
H       -2.971854    3.591268    3.742844
H       -1.568513    2.506358    3.650799
H       -3.184259    1.844630    3.917096
C       -4.322277    2.742235    1.566921
H       -4.561464    3.803760    1.720127
H       -4.963640    2.160038    2.242397
H       -4.605083    2.473219    0.543877
C       -0.288619    3.332665   -2.473117
H       -0.950319    2.521888   -2.810784
C        1.142908    2.793997   -2.497153
H        1.859916    3.569386   -2.188978
H        1.418660    2.463037   -3.507143
H        1.253500    1.933960   -1.820945
C       -0.426356    4.501230   -3.448558
H       -1.437695    4.926845   -3.455480
H       -0.190738    4.180812   -4.470566
H        0.265300    5.315185   -3.194813
C       -0.200107   -0.773494    1.700296
C       -0.522243   -2.105093    2.036372
C       -0.213584    0.155632    2.758874
C       -0.774343   -2.495583    3.351710
H       -0.567039   -2.862860    1.248921
C       -0.470822   -0.226101    4.077412
H        0.013021    1.205252    2.549428
C       -0.745455   -1.558014    4.383960
H       -1.008581   -3.539501    3.568904
H       -0.457590    0.523300    4.871294
H       -0.946358   -1.859117    5.411480
H       -0.282303    0.003921   -1.909422
